研究者詳細 - MANZHOS SERGEI

写真a

マンゾス　セルゲイ

MANZHOS SERGEI

manzhos sergei

所属

物質理工学院准教授

外部リンク

論文

A novel encoding method for high-dimensional categorical data for electricity demand forecasting in distributed energy systems

HyoJae Lee, Keisuke Kameda, Sergei Manzhos, Manabu Ihara

Applied Energy 392 125989 - 125989 2025年8月

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掲載種別：研究論文（学術雑誌）出版者・発行元：Elsevier BV

DOI： 10.1016/j.apenergy.2025.125989

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Accelerated Development of Novel Biomass-Based Polyurethane Adhesives via Machine Learning

Ye Cheng, Takuma Araki, Naofumi Kamimura, Eiji Masai, Masaya Nakamura, Sergei Manzhos, Tsuyoshi Michinobu

ACS Applied Materials & Interfaces 17 ( 10 ) 15959 - 15968 2025年2月

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掲載種別：研究論文（学術雑誌）出版者・発行元：American Chemical Society (ACS)

DOI： 10.1021/acsami.4c20371

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On the Sufficiency of a Single Hidden Layer in Feed-Forward Neural Networks Used for Machine Learning of Materials Properties

Ye Min Thant, Sergei Manzhos, Manabu Ihara, Methawee Nukunudompanich

Physchem 2025年1月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/physchem5010004

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Diketopyrrolopyrrole‐Dioxo‐Benzodithiophene‐Based Multi‐Functional Conjugated Polymers for Organic Field Effect Transistors and Perovskite Solar Cells

Kakaraparthi Kranthiraja, Waner He, Hao-Wei Yu, Zhen Feng, Naoya Nozaki, Hidetoshi Matsumoto, Ming-Hsuan Yu, Yong Li, Sergei Manzhos, Mats R. Andersson, Chu-Chen Chueh, Tsuyoshi Michinobu, Prashant Sonar

Solar RRL 2024年5月

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掲載種別：研究論文（学術雑誌）出版者・発行元：Wiley

While dual‐acceptor‐type conjugated polymers have witnessed a great success in organic field‐effect transistors (OFETs), their potential multifunctionality in other optoelectronic devices has been overlooked. Herein, we designed, synthesized, and characterised three conjugated polymers (DPPF‐BDD, DPPT‐BDD and DPPSe‐BDD) comprising furan/thiophene/selenophene flanked diketopyrrolopyrrole (DPP) and dioxo‐benzodithiophene (BDD) as repeating units. Modulating the chalcogen on DPP flank showed an impact on dual‐acceptor polymers optoelectronic properties. Subsequently, we investigated the potential of these polymers in both OFETs and perovskite solar cells (PSCs) either as semiconductors or as passivation materials, respectively. Interestingly, DPPF‐BDD, DPPT‐BDD, and DPPSe‐BDD showed ambipolar behaviour in vacuum with hole (μ_h) and electron (μ_e) mobilities of 0.026/0.022, 0.022/0.012 and 0.007/0.005 cm² V^‐1s^‐1, respectively. Upon doping tetrabutylammonium iodide into DPPF‐BDD, DPPT‐BDD and DPPSe‐BDD polymers, the respective OFETs showed relatively higher μ_h and μ_e (0.038/0.050; 0.028/0.025; 0.005/0.015 cm²V^‐1s^‐1) than the undoped polymer OFETs. Furthermore, DPPF‐BDD‐, DPPT‐BDD‐, and DPPSe‐BDD‐incorporated (in the antisolvent treatment and PCBM ETL) PSCs displayed maximum PCE of 23.48%, 22.85% and 23.35%, respectively, surpassing the control device (22.83%), which was benefited from the perovskite surface passivation and the charge extraction improvement. Overall, we present a new class of multifunctional DPP‐based dual‐acceptor‐type polymers that are highly compatible with OFETs and high‐performance PSCs.

This article is protected by copyright. All rights reserved.

DOI： 10.1002/solr.202400185

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Natural-like generation of grain boundary models and the combined effects of microstructural elements and lithiation on the plastic behavior of TiO2: A computational study

Takuma Okamoto, Anastassia Sorkin, Keisuke Kameda, Manabu Ihara, Hao Wang, Sergei Manzhos

Computational Materials Science 239 112989 - 112989 2024年4月

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掲載種別：研究論文（学術雑誌）出版者・発行元：Elsevier BV

DOI： 10.1016/j.commatsci.2024.112989

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N‐DMBI Doping of Carbon Nanotube Yarns for Achieving High n‐Type Thermoelectric Power Factor and Figure of Merit 査読

Hiroo Suzuki, Jun Kametaka, Shinya Nakahori, Yuichiro Tanaka, Mizuki Iwahara, Haolu Lin, Sergei Manzhos, Aung Ko Ko Kyaw, Takeshi Nishikawa, Yasuhiko Hayashi

Small Methods 8 2301387 2024年3月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Wiley

Abstract

The application of carbon nanotube (CNT) yarns as thermoelectric materials for harvesting energy from low‐grade waste heat including that generated by the human body, is attracting considerable attention. However, the lack of efficient n‐type CNT yarns hinders their practical implementation in thermoelectric devices. This study reports efficient n‐doping of CNT yarns, employing 4‐(1, 3‐dimethyl‐2, 3‐dihydro‐1H‐benzimidazole‐2‐yl) phenyl) dimethylamine (N‐DMBI) in alternative to conventional n‐dopants, with o‐dichlorobenzene emerging as the optimal solvent. The small molecular size of N‐DMBI enables highly efficient doping within a remarkably short duration (10 s) while ensuring prolonged stability in air and at high temperature (150 °C). Furthermore, Joule annealing of the yarns significantly improves the n‐doping efficiency. Consequently, thermoelectric power factors (PFs) of 2800, 2390, and 1534 µW m⁻¹ K⁻² are achieved at 200, 150, and 30 °C, respectively. The intercalation of N‐DMBI molecules significantly suppresses the thermal conductivity, resulting in the high figure of merit (ZT) of 1.69×10⁻² at 100 °C. Additionally, a π‐type thermoelectric module is successfully demonstrated incorporating both p‐ and n‐doped CNT yarns. This study offers an efficient doping strategy for achieving CNT yarns with high thermoelectric performance, contributing to the realization of lightweight and mechanically flexible CNT‐based thermoelectric devices.

DOI： 10.1002/smtd.202301387

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Machine learning of properties of lead-free perovskites with a neural network with additive kernel regression-based neuron activation functions

Methawee Nukunudompanich, Heejoo Yoon, Lee Hyojae, Keisuke Kameda, Manabu Ihara, Sergei Manzhos

MRS Advances 2024年1月

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掲載種別：研究論文（学術雑誌）出版者・発行元：Springer Science and Business Media LLC

DOI： 10.1557/s43580-023-00749-1

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その他リンク： https://link.springer.com/article/10.1557/s43580-023-00749-1/fulltext.html
Two Years of PhysChem: Current Status and Future Developments

Sergei Manzhos, Jacinto Sa, Vincenzo Barone

Physchem 2023年12月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/physchem4010001

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Clarifying effects of nanoscale porosity of silicon on the bandgap and alignment: a combined molecular dynamics – density functional tight binding computational study 査読

P. Sundarapura, S. Manzhos, M. Ihara

Physical Chemistry Chemical Physics 25 ( 20 ) 14566 - 14577 2023年5月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

<jats:p>Porous silicon (pSi) has been studied for its applications in solar cells, in particular in silicon–silicon tandem solar cells.</jats:p>

DOI： 10.1039/D3CP00633F

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Liquid‐State Dithiocarbonate‐Based Polymeric Additives with Monodispersity Rendering Perovskite Solar Cells with Exceptionally High Certified Photocurrent and Fill Factor

Kyusun Kim, Jiye Han, Sangsu Lee, Soyeon Kim, Jin‐Myung Choi, Jeong‐Seok Nam, Dawoon Kim, In Chung, Tae‐Dong Kim, Sergei Manzhos, Seung Ju Choi, Ji Won Song, Dong Suk Kim, Jung Yun Do, Il Jeon

Advanced Energy Materials 13 ( 14 ) 2023年4月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Wiley

DOI： 10.1002/aenm.202203742

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Factors affecting the techno-economic and environmental performance of on-grid distributed hydrogen energy storage systems with solar panels

Tatsuya Okubo, Teruyuki Shimizu, Kei Hasegawa, Yasunori Kikuchi, Sergei Manzhos, Manabu Ihara

Energy 269 126736 - 126736 2023年4月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Elsevier {BV}

DOI： 10.1016/j.energy.2023.126736

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Using Collocation to Solve the Schrödinger Equation

Sergei Manzhos, Manabu Ihara, Tucker Carrington

Journal of Chemical Theory and Computation 19 ( 6 ) 1641 - 1656 2023年3月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：American Chemical Society ({ACS})

DOI： 10.1021/acs.jctc.2c01232

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A local Gaussian Processes method for fitting potential surfaces that obviates the need to invert large matrices

Nuoyan Yang, Spencer Hill, Sergei Manzhos, Tucker Carrington

Journal of Molecular Spectroscopy 393 111774 - 111774 2023年3月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Elsevier {BV}

DOI： 10.1016/j.jms.2023.111774

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ADVANCES IN RECTANGULAR COLLOCATION FOR SOLUTION OF THE SCHRÖDINGER EQUATION: FROM OBVIATING INTEGRALS TO MACHINE LEARNING

Sergei Manzhos, Tucker Carrington

Density Functionals for Many-Particle Systems 319 - 344 2023年3月

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出版者・発行元：{WORLD} {SCIENTIFIC}

DOI： 10.1142/9789811272158_0012

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Non-invasive improvement of machining by reversible electrochemical doping: A proof of principle with computational modeling on the example of lithiation of TiO2

Anastassia Sorkin, Yunfa Guo, Manabu Ihara, Sergei Manzhos, Hao Wang

Materials Chemistry and Physics 295 127183 - 127183 2023年2月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Elsevier {BV}

DOI： 10.1016/j.matchemphys.2022.127183

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The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces

Sergei Manzhos, Manabu Ihara

The Journal of Chemical Physics 158 ( 4 ) 044111 - 044111 2023年1月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：{AIP} Publishing

<jats:p> Kernel-based methods, including Gaussian process regression (GPR) and generally kernel ridge regression, have been finding increasing use in computational chemistry, including the fitting of potential energy surfaces and density functionals in high-dimensional feature spaces. Kernels of the Matern family, such as Gaussian-like kernels (basis functions), are often used which allow imparting to them the meaning of covariance functions and formulating GPR as an estimator of the mean of a Gaussian distribution. The notion of locality of the kernel is critical for this interpretation. It is also critical to the formulation of multi-zeta type basis functions widely used in computational chemistry. We show, on the example of fitting of molecular potential energy surfaces of increasing dimensionality, the practical disappearance of the property of locality of a Gaussian-like kernel in high dimensionality. We also formulate a multi-zeta approach to the kernel and show that it significantly improves the quality of regression in low dimensionality but loses any advantage in high dimensionality, which is attributed to the loss of the property of locality. </jats:p>

DOI： 10.1063/5.0136156

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Optimization of hyperparameters of Gaussian process regression with the help of а low-order high-dimensional model representation: application to a potential energy surface

Sergei Manzhos, Manabu Ihara

Journal of Mathematical Chemistry 61 ( 1 ) 7 - 20 2023年1月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Springer Science and Business Media {LLC}

DOI： 10.1007/s10910-022-01407-x

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Machine learning in computational chemistry: interplay between (non)linearity, basis sets, and dimensionality

Sergei Manzhos, Shunsaku Tsuda, Manabu Ihara

Physical Chemistry Chemical Physics 25 ( 3 ) 1546 - 1555 2023年

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

<jats:p>A basis expansion view of popular ML methods is useful and can explain their properties and pitfalls, in particular in high-dimensional spaces and under low density, uneven data distribution.</jats:p>

DOI： 10.1039/d2cp04155c

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Machine learning for vibrational spectroscopy

Sergei Manzhos, Manabu Ihara, Tucker Carrington

Quantum Chemistry in the Age of Machine Learning 355 - 390 2023年

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出版者・発行元：Elsevier

DOI： 10.1016/b978-0-323-90049-2.00027-5

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Investigation of expressive power of a neural network architecture suited for optical neural networks

Gekko Budiutama, Sergei Manzhos, Manabu Ihara

Holography, Diffractive Optics, and Applications XII 2022年12月

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掲載種別：研究論文（学術雑誌）出版者・発行元：{SPIE}

DOI： 10.1117/12.2643705

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Bottom gate top contact organic transistors using thiophene and furan flanked diketopyrrolopyrrole polymers and its comparative study

Thu-Trang Do, Yasunori Takeda, Tomohito Sekine, Yogesh Yadav, Sergei Manzhos, Krishna Feron, Samarendra P Singh, Shizuo Tokito, Prashant Sonar

Flexible and Printed Electronics 7 ( 3 ) 035014 - 035014 2022年9月

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掲載種別：研究論文（学術雑誌）出版者・発行元：IOP Publishing

Abstract

Herein, two donor–acceptor conjugated polymers based on dithieno[3,2-b:2′,3′-d]thiophene (DTT) and thiophene-flanked diketopyrrolopyrrole (DPP) or furan-flanked DPP, namely PDPPT-DTT and PDPPF-DTT were synthesised, characterised and evaluated for their electrical performance in transistor devices for comparison. The influence of the heteroatoms (thiophene and furan) flanked DPP on their thermal, optical, electronic structure and charge carrier transport properties were investigated. The absorption spectra of polymer PDPPT-DTT are broader and red-shifted (26–30 nm) compared with that of polymer PDPPF-DTT, indicating the resonance energy of thiophene is greater than furan, which may allow for different electron localization and result in the difference of optical properties. In addition, energy levels of polymers were slightly affected by the aromatic remote end-groups (thiophene to furan) in DPP-based molecule. Hole transport properties of copolymers were investigated by fabricating the field-effect transistors in the bottom gate top contact (BGTC) configurations for three different self-assembled monolayers (SAMs)/gate dielectric interfaces and different annealing temperatures of polymeric active layer. The BGTC organic thin film transistor (OFET) devices having PDPPT-DTT and PDPPF-DTT thin film annealed at 200 °C exhibit the hole mobility of 0.18 and 0.20 cm² V⁻¹ s⁻¹, respectively. The OFET devices with trichloro(octyl)silane SAM, fabricated and characterized in ambient environment (temperature ∼25 °C, humidity ∼50%), were found to retain 90% of their performance up to 1000 h.

DOI： 10.1088/2058-8585/ac8887

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その他リンク： https://iopscience.iop.org/article/10.1088/2058-8585/ac8887/pdf
The Role of Local DFT+U Minima in the First-Principles Modeling of the Metal–Insulator Transition in Vanadium Dioxide

Daniel Koch, Sergei Manzhos, Mohamed Chaker

The Journal of Physical Chemistry A 126 ( 22 ) 3604 - 3611 2022年6月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：American Chemical Society ({ACS})

DOI： 10.1021/acs.jpca.2c03097

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Roadmap on Machine learning in electronic structure

H J Kulik, T Hammerschmidt, J Schmidt, S Botti, M A L Marques, M Boley, M Scheffler, M Todorović, P Rinke, C Oses, A Smolyanyuk, S Curtarolo, A Tkatchenko, A P Bartók, S Manzhos, M Ihara, T Carrington, J Behler, O Isayev, M Veit, A Grisafi, J Nigam, M Ceriotti, K T Schütt, J Westermayr, M Gastegger, R J Maurer, B Kalita, K Burke, R Nagai, R Akashi, O Sugino, J Hermann, F Noé, S Pilati, C Draxl, M Kuban, S Rigamonti, M Scheidgen, M Esters, D Hicks, C Toher, P V Balachandran, I Tamblyn, S Whitelam, C Bellinger, L M Ghiringhelli

Electronic Structure 4 ( 2 ) 023004 - 023004 2022年6月

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掲載種別：研究論文（学術雑誌）出版者・発行元：{IOP} Publishing

<jats:title>Abstract</jats:title><jats:p>In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century.</jats:p>

DOI： 10.1088/2516-1075/ac572f

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Fluorenone and triphenylamine based donor–acceptor–donor (D–A–D) for solution-processed organic light-emitting diodes

Hong Duc Pham, Gangadhar S Banappanavar, Sahadev Somasundaram, Kedar D Deshmukh, Hyunsoo Lim, Atul Shukla, Viqar Ahmad, Sarah K M McGregor, Sergei Manzhos, Shih-Chun Lo, Dinesh Kabra, Ebinazar B Namdas, Prashant Sonar

Flexible and Printed Electronics 7 ( 2 ) 025009 - 025009 2022年6月

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掲載種別：研究論文（学術雑誌）出版者・発行元：{IOP} Publishing

<jats:title>Abstract</jats:title>
<jats:p>In this work, we describe the design and synthesis of a novel, organic emissive small donor–acceptor–donor molecule, 3,6-bis(4-(bis(4-methoxyphenyl)amino)phenyl)-9<jats:italic>H</jats:italic>-fluoren-9-one, and its incorporation into functional organic light-emitting diode (OLED) devices. The molecule was developed through a three-step procedure with high yields using low-cost and commercially available materials. Photophysical analysis shows emission from both locally excited (LE) and intramolecular charge transfer (ICT) fluorescent states, leading to broad emission spectra with a high solution photoluminescence quantum yield of 73%. Time resolved and temperature dependent photoluminescence measurements were utilized to obtain insights about emission mechanism from LE and ICT states. The presence of broad emission was further confirmed using density functional theory calculations. After optimal design and selection of the film thickness and host matrix, an OLED using a solution-processed host: dopant emissive layer with 10 wt% dopant exhibited a maximum current efficiency, power efficiency and external quantum efficiency of 2.6 cd A<jats:sup>−1</jats:sup>, 2.5 lm W<jats:sup>−1</jats:sup> and 1.5%, respectively.</jats:p>

DOI： 10.1088/2058-8585/ac6b6d

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Effect of a weak magnetic field on ductile–brittle transition in micro-cutting of single-crystal calcium fluoride

Yunfa Guo, Yan Jin Lee, Yu Zhang, Anastassia Sorkin, Sergei Manzhos, Hao Wang

Journal of Materials Science & Technology 112 96 - 113 2022年6月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Elsevier {BV}

DOI： 10.1016/j.jmst.2021.09.049

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Effective Passivation of TiO2/Si by Interlayer SiOx Controlled by Scanning Zone Annealing for Perovskite/Si Tandem Solar Cell

Gekko Patria Budiutama, Sergei Manzhos, Manabu Ihara

Solar Energy Volume 236 772 - 781 2022年4月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Elsevier {BV}

DOI： 10.1016/j.solener.2022.03.056

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Directional Carrier Polarity Tunability in Ambipolar Organic Transistors Based on Diketopyrrolopyrrole and Bithiophene Imide Dual-Acceptor Semiconducting Polymers

Qian Liu, Waner He, Yongqiang Shi, Sultan Otep, Wen Liang Tan, Sergei Manzhos, Christopher R. McNeill, Xugang Guo, Prashant Sonar, Tsuyoshi Michinobu, Aung Ko Ko Kyaw

CHEMISTRY OF MATERIALS 34 ( 7 ) 3140 - 3151 2022年4月

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記述言語：英語掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.chemmater.1c04258

Web of Science

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Naphthalene Flanked Diketopyrrolopyrrole: A New Functional Dye Based Optical Sensors for Monitoring Cyanide Ions in Water

Mahnaz D. Gholami, Qian Liu, Prashant Sonar, Sergei Manzhos, Godwin A. Ayoko, Emad L. Izake

Advanced Materials Technologies 7 ( 4 ) 2100170 - 2100170 2022年4月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Wiley

DOI： 10.1002/admt.202100170

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Advanced Machine Learning Methods for Learning from Sparse Data in High-Dimensional Spaces: A Perspective on Uses in the Upstream of Development of Novel Energy Technologies

Sergei Manzhos, Manabu Ihara

Physchem 2 ( 2 ) 72 - 95 2022年3月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：{MDPI} {AG}

<jats:p>Machine learning (ML) has found increasing use in physical sciences, including research on energy conversion and storage technologies, in particular, so-called sustainable technologies. While often ML is used to directly optimize the parameters or phenomena of interest in the space of features, in this perspective, we focus on using ML to construct objects and methods that help in or enable the modeling of the underlying phenomena. We highlight the need for machine learning from very sparse and unevenly distributed numeric data in multidimensional spaces in these applications. After a brief introduction of some common regression-type machine learning techniques, we focus on more advanced ML techniques which use these known methods as building blocks of more complex schemes and thereby allow working with extremely sparse data and also allow generating insight. Specifically, we will highlight the utility of using representations with subdimensional functions by combining the high-dimensional model representation ansatz with machine learning methods such as neural networks or Gaussian process regressions in applications ranging from heterogeneous catalysis to nuclear energy.</jats:p>

DOI： 10.3390/physchem2020006

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Easy representation of multivariate functions with low-dimensional terms via Gaussian process regression kernel design: applications to machine learning of potential energy surfaces and kinetic energy densities from sparse data

Sergei Manzhos, Eita Sasaki, Manabu Ihara

Machine Learning: Science and Technology 3 ( 1 ) 2022年3月

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掲載種別：研究論文（学術雑誌）出版者・発行元：{IOP} Publishing

<jats:title>Abstract</jats:title>
<jats:p>We show that Gaussian process regression (GPR) allows representing multivariate functions with low-dimensional terms via kernel design. When using a kernel built with high-dimensional model representation (HDMR), one obtains a similar type of representation as the previously proposed HDMR-GPR scheme while being faster and simpler to use. We tested the approach on cases where highly accurate machine learning is required from sparse data by fitting potential energy surfaces and kinetic energy densities.</jats:p>

DOI： 10.1088/2632-2153/ac4949

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Welcome to Physchem: Status and Prospects

Jacinto Sá, Sergei Manzhos, Vincenzo Barone

Physchem 2022年2月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/physchem2010002

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Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for representing multidimensional functions with machine-learned lower-dimensional terms allowing insight with a general method

Owen Ren, Mohamed Ali Boussaidi, Dmitry Voytsekhovsky, Manabu Ihara, Sergei Manzhos

Computer Physics Communications 271 108220 - 108220 2022年2月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Elsevier {BV}

DOI： 10.1016/j.cpc.2021.108220

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Tetramethylammonium Iodide Additive for Enhancing the Charge Carrier Mobilities of Diketopyrrolopyrrole-Based Conjugated Polymer in Ambipolar Organic Field-Effect Transistors^†

Waner He, Qian Liu, Sultan Otep, Hidetoshi Matsumoto, Sergei Manzhos, Prashant Sonar, Aung Ko Ko Kyaw, Tsuyoshi Michinobu

Chinese Journal of Chemistry 41 ( 9 ) 1028 - 1036 2022年

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Wiley

DOI： 10.1002/cjoc.202200678

Scopus

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Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it

Sergei Manzhos, Manabu Ihara

Physical Chemistry Chemical Physics 24 ( 25 ) 15158 - 15172 2022年

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

<jats:p>Anharmonic effects are important in adsorbed molecules even as harmonic calculations continue to dominate computed vibrational spectra in applications. We consider perspectives of application of anharmonic methods to adsorbed molecules.</jats:p>

DOI： 10.1039/d2cp01389d

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Carbon/air secondary battery system and demonstration of its charge-discharge

Keisuke Kameda, Sergei Manzhos, Manabu Ihara

Journal of Power Sources Vol. 516 230681 - 230681 2021年12月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Elsevier {BV}

DOI： 10.1016/j.jpowsour.2021.230681

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Theoretical Insight Into Diamond Doping and Its Possible Effect on Diamond Tool Wear During Cutting of Steel

Li Hao, Sergei Manzhos, Zhijun Zhang

Frontiers in Materials 8 2021年12月

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掲載種別：研究論文（学術雑誌）出版者・発行元：Frontiers Media {SA}

<jats:p>Natural diamond tools experience wear during cutting of steel. As reported in our previous work, Ga doping of diamond has an effect on suppressing graphitization of diamond which is a major route of wear. We investigate interstitial and substitutional dopants of different valence and different ionic radii (Ga, B, and He) to achieve a deeper understanding of inhibiting graphitization. In this study, <jats:italic>ab initio</jats:italic> calculations are used to explore the effects of three dopants that might affect the diamond wear. We consider mechanical effects <jats:italic>via</jats:italic> possible solution strengthening and electronic effects <jats:italic>via</jats:italic> dopant-induced modifications of the electronic structure. We find that the bulk modulus difference between pristine and doped diamond is clearly related to strain energies. Furthermore, boron doping makes the resulting graphite with stable sp2 hybridization more perfect than diamond, but Ga-doped diamond needs 2.49 eV to form the two graphene-like layers than only one layer, which would result in the suppressed graphitization and reduced chemical wear of the diamond tool.</jats:p>

DOI： 10.3389/fmats.2021.806466

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Modeling Methods for Plasmonic Effects in Halide Perovskite Based Systems for Photonics Applications

Sergei Manzhos, Giacomo Giorgi, Johann Lüder, Manabu Ihara

Halide Perovskites for Photonics 11 - 1 2021年12月

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出版者・発行元：{AIP} Publishing {LLCMelville}, New York

<jats:p>Plasmonic effects such as plasmonic field enhancement have the potential to boost the performance of perovskite-based photonic devices including light-emitting diodes and lasers. A detailed understanding of the properties of the used materials is essential and can be obtained from computational modeling of such effects which is an important foundation for designing high-performance devices. As the length scales of plasmonic nanostructures that can be employed in these applications range from a couple nanometers to hundreds of nanometers, a range of simulation techniques and theoretical frameworks have to be employed, from classical electrodynamics to ab initio, time-dependent density functional theory based methods that can directly model quantum effects. We describe methods with examples of applications to perovskite-based photonic devices, where applicable. We also introduce perspective methods which have significant potential in perovskite photonics, including time-dependent orbital-free density functional and data-driven approaches.</jats:p>

DOI： 10.1063/9780735423633_011

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Correction: Tuning the Charge Carrier Polarity of Organic Transistors by Varying the Electron Affinity of the Flanked Units in Diketopyrrolopyrrole-Based Copolymers (Advanced Functional Materials, (2020), 30, 7, (1907452), 10.1002/adfm.201907452)

Qian Liu, Yang Wang, Akihiro Kohara, Hidetoshi Matsumoto, Sergei Manzhos, Krishna Feron, Steven E. Bottle, John Bell, Tsuyoshi Michinobu, Prashant Sonar

Advanced Functional Materials 31 ( 37 ) 2021年9月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/adfm.202106250

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Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective

Daniel Koch, Mohamed Chaker, Manabu Ihara, Sergei Manzhos

Molecules 2021年9月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/molecules26185541

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Modeling of plasmonic properties of nanostructures for next generation solar cells and beyond

S. Manzhos, G. Giorgi, J. Lüder, M. Ihara

Adv. Phys. X volume 6 ( issue 1 ) 2021年8月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Informa {UK} Limited

DOI： 10.1080/23746149.2021.1908848

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Structural Geometry Variation of 1,4-Naphthalene-Based Co-Polymers to Tune the Device Performance of PVK-Host-Based OLEDs

Qian Liu, Dhanashree Moghe, Gopa Sardar, Sergei Manzhos, Steven E. Bottle, Aung Ko Ko Kyaw, Dinesh Kabra, Prashant Sonar

Polymers 2021年8月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/polym13172914

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Synergistic Effect of Dielectric Property and Energy Transfer on Charge Separation in Non‐Fullerene‐Based Solar Cells

Pandeng Li, Jin Fang, Yusheng Wang, Sergei Manzhos, Lei Cai, Zheheng Song, Yajuan Li, Tao Song, Xuechun Wang, Xia Guo, Maojie Zhang, Dongling Ma, Baoquan Sun

Angewandte Chemie International Edition 60 ( 27 ) 15054 - 15062 2021年6月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Wiley

DOI： 10.1002/anie.202103357

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Materials Design and Optimization for Next Generation Solar Cell and Light-Emitting Technologies

Sergei Manzhos, Chu-Chen Chueh, Giacomo Giorgi, Takaya Kubo, Saianand Gopalan, Johann Lüder, Prashant Sonar, Manabu Ihara

The Journal of Physical Chemistry Letters Volume 12 ( Issue 19 ) 4638 - 4657 2021年5月

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記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：American Chemical Society ({ACS})

DOI： 10.1021/acs.jpclett.1c00714

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One-step direct oxidation of fullerene-fused alkoxy ethers to ketones for evaporable fullerene derivatives

Hao-Sheng Lin, Yue Ma, Rong Xiang, Sergei Manzhos, Il Jeon, Shigeo Maruyama, Yutaka Matsuo

COMMUNICATIONS CHEMISTRY 4 ( 1 ) 2021年5月

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記述言語：英語掲載種別：研究論文（学術雑誌）

DOI： 10.1038/s42004-021-00511-4

Web of Science

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Short Alkyl Chain Engineering Modulation on Naphthalene Flanked Diketopyrrolopyrrole toward High-Performance Single Crystal Transistors and Organic Thin Film Displays

Liu, Q., Chavhan, S., Zhang, H., Sun, H., Brock, A.J., Manzhos, S., Chen, Y., Feron, K., Bottle, S.E., McMurtrie, J.C., Jou, J.-H., Chen, H.-S., Nagar, M.R., Hu, W., Noh, Y.-Y., Zhen, Y., Sonar, P.

Advanced Electronic Materials 7 ( 1 ) 2021年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/aelm.202000804

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Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals?

Koch, D., Manzhos, S.

International Journal of Quantum Chemistry 121 ( 2 ) 2021年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/qua.26439

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PhysChem: A New Physical Chemistry Journal

Vincenzo Barone, Sergei Manzhos, Jacinto Sá

Physchem 2020年12月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/physchem1010001

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Versatile nature of anthanthrone based polymers as active multifunctional semiconductors for various organic electronic devices

Qian Liu, Yang Wang, Lingeswaran Arunagiri, Muhammad Khatib, Sergei Manzhos, Krishna Feron, Steven E. Bottle, Hossam Haick, He Yan, Tsuyoshi Michinobu, Prashant Sonar

MATERIALS ADVANCES 1 ( 9 ) 3428 - 3438 2020年12月

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記述言語：英語掲載種別：研究論文（学術雑誌）

DOI： 10.1039/d0ma00728e

Web of Science

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Pyrrolo[3,2-b]pyrrole-1,4-dione (IsoDPP) End Capped with Napthalimide or Phthalimide: Novel Small Molecular Acceptors for Organic Solar Cells

Thu Trang Do, Meera Stephen, Khai Leok Chan, Sergei Manzhos, Paul L. Burn, Prashant Sonar

Molecules 25 ( 20 ) 2020年10月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/molecules25204700

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Diketopyrrolopyrrole-Based Dual-Acceptor Copolymers to Realize Tunable Charge Carrier Polarity of Organic Field-Effect Transistors and High-Performance Nonvolatile Ambipolar Flash Memories

Qian Liu, Yang Wang, Yi Ren, Akihiro Kohara, Hidetoshi Matsumoto, Yingqian Chen, Sergei Manzhos, Krishna Feron, Steven E. Bottle, John Bell, Ye Zhou, Tsuyoshi Michinobu, Prashant Sonar

ACS APPLIED ELECTRONIC MATERIALS 2 ( 6 ) 1609 - 1618 2020年6月

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記述言語：英語掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acsaelm.0c00169

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Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective

Sergei Manzhos

Molecules 25 ( 9 ) 2020年5月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/molecules25092233

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Synergistic Use of Pyridine and Selenophene in a Diketopyrrolopyrrole-Based Conjugated Polymer Enhances the Electron Mobility in Organic Transistors

Liu, Q., Kumagai, S., Manzhos, S., Chen, Y., Angunawela, I., Nahid, M.M., Feron, K., Bottle, S.E., Bell, J., Ade, H., Takeya, J., Sonar, P.

Advanced Functional Materials 30 ( 34 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/adfm.202000489

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First-Principles Study of the Electrochemical Sodiation of Rutile-Type Vanadium Dioxide

Koch, D., Manzhos, S.

MRS Advances 5 ( 27-28 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/adv.2020.70

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First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries

L{\"u}der, J., Manzhos, S.

Frontiers in Chemistry 8 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.3389/fchem.2020.00083

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CONUNDrum: A program for orbital-free density functional theory calculations

Golub, P., Manzhos, S.

Computer Physics Communications 256 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cpc.2020.107365

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Electrochemical Performance of B-Type Vanadium Dioxide as a Sodium-Ion Battery Cathode: A Combined Experimental and Theoretical Study

Koch, D., Petnikota, S., Yang, Z., Srinivasan, M., Manzhos, S.

ChemElectroChem 7 ( 14 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/celc.202000686

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Ab initio modeling and design of vanadia-based electrode materials for post-lithium batteries

Koch, D., Manzhos, S.

Journal of Physics D: Applied Physics 53 ( 8 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1088/1361-6463/ab4ca0

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Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression

Manzhos, S., Golub, P.

Journal of Chemical Physics 153 ( 7 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/5.0015042

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All-Rounder Low-Cost Dopant-Free D-A-D Hole-Transporting Materials for Efficient Indoor and Outdoor Performance of Perovskite Solar Cells

Pham, H.D., Jain, S.M., Li, M., Wang, Z.-K., Manzhos, S., Feron, K., Pitchaimuthu, S., Liu, Z., Motta, N., Durrant, J.R., Sonar, P.

Advanced Electronic Materials 6 ( 4 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/aelm.201900884

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Interstitial versus substitutional metal insertion in V<inf>2</inf>O<inf>5</inf>as post-lithium ion battery cathode: A comparative GGA/GGA + U study with localized bases

Koch, D., Manzhos, S.

MRS Communications 10 ( 2 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/mrc.2020.36

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Intramolecular mode coupling of the isotopomers of water: A non-scalar charge density-derived perspective

Tian, T., Xu, T., Kirk, S.R., Rongde, I.T., Tan, Y.B., Manzhos, S., Shigeta, Y., Jenkins, S.

Physical Chemistry Chemical Physics 22 ( 4 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c9cp05879f

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Oxygen Redox Activity in Cathodes: A Common Phenomenon Calling for Density-Based Descriptors

Koch, D., Manzhos, S.

Journal of Physical Chemistry C 124 ( 37 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.jpcc.0c05049

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Superior Noise Suppression, Response Time, and Device Stability of Non-Fullerene System over Fullerene Counterpart in Organic Photodiode

Jang, W., Rasool, S., Kim, B.G., Kim, J., Yoon, J., Manzhos, S., Lee, H.K., Jeon, I., Wang, D.H.

Advanced Functional Materials 30 ( 45 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/adfm.202001402

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Neural Network Potential Energy Surfaces for Small Molecules and Reactions

Manzhos, S., Carrington, T.

Chemical Reviews 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.chemrev.0c00665

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Polyaromatic Nanotweezers on Semiconducting Carbon Nanotubes for the Growth and Interfacing of Lead Halide Perovskite Crystal Grains in Solar Cells

Lin, H.-S., Okawa, S., Ma, Y., Yotsumoto, S., Lee, C., Tan, S., Manzhos, S., Yoshizawa, M., Chiashi, S., Lee, H.M., Tanaka, T., Kataura, H., Jeon, I., Jeon, I., Matsuo, Y., Matsuo, Y., Maruyama, S., Maruyama, S.

Chemistry of Materials 32 ( 12 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.chemmater.0c01011

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Reply to the 'Comment on "revisiting π backbonding: The influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan,: Phys. Chem. Chem. Phys., 2019, 22, DOI: 10.1039/C9CP05951B

Koch, D., Chen, Y., Golub, P., Manzhos, S.

Physical Chemistry Chemical Physics 22 ( 9 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c9cp06927e

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Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for Multivariate Function Representation: Application to Molecular Potential Energy Surfaces

Boussaidi, M.A., Ren, O., Voytsekhovsky, D., Manzhos, S.

Journal of Physical Chemistry A 124 ( 37 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.jpca.0c05935

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Tuning the Charge Carrier Polarity of Organic Transistors by Varying the Electron Affinity of the Flanked Units in Diketopyrrolopyrrole-Based Copolymers

Liu, Q., Wang, Y., Kohara, A., Matsumoto, H., Manzhos, S., Feron, K., Bottle, S.E., Bell, J., Michinobu, T., Sonar, P.

Advanced Functional Materials 30 ( 7 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/adfm.201907452

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Nonparametric Local Pseudopotentials with Machine Learning: A Tin Pseudopotential Built Using Gaussian Process Regression

L{\"u}der, J., Manzhos, S.

Journal of Physical Chemistry A 124 ( 52 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.jpca.0c05723

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Solvation-Free Li⁺Lewis Acid Enhancing Reaction: Kinetic Study of [5,6]-Li⁺@PCBM to [6,6]-Li⁺@PCBM

Ma, Y., Ueno, H., Okada, H., Manzhos, S., Matsuo, Y.

Organic Letters 22 ( 18 ) 2020年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.orglett.0c02570

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Triethylene Glycol Substituted Diketopyrrolopyrrole- and Isoindigo-Dye Based Donor–Acceptor Copolymers for Organic Light-Emitting Electrochemical Cells and Transistors

Liu, Q., Kanahashi, K., Matsuki, K., Manzhos, S., Feron, K., Bottle, S.E., Tanaka, K., Nanseki, T., Takenobu, T., Tanaka, H., Sonar, P.

Advanced Electronic Materials 6 ( 5 ) 2020年

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記述言語：英語掲載種別：研究論文（学術雑誌）

DOI： 10.1002/aelm.201901414

Web of Science

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High-Working-Pressure Sputtering of ZnO for Stable and Efficient Perovskite Solar Cells 査読

Abhishek Thote, Il Jeon, Hao-Sheng Lin, Sergei Manzhos, Takafumi Nakagawa, Donguk Suh, Junho Hwang, Makoto Kashiwagi, Junichiro Shiomi, Shigeo Maruyama, Hirofumi Daiguji, Yutaka Matsuo

ACS APPLIED ELECTRONIC MATERIALS 1 ( 3 ) 389 - 396 2019年3月

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記述言語：英語掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acsaelm.8b00105

Web of Science

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A Scheme for Ultrasensitive Detection of Molecules with Vibrational Spectroscopy in Combination with Signal Processing

Sergei Manzhos

Molecules 24 ( 4 ) 2019年2月

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掲載種別：研究論文（学術雑誌）

DOI： 10.20944/preprints201812.0101.v1

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Effect of Nuclear Motion on Charge Transport in Fullerenes: A Combined Density Functional Tight Binding-Density Functional Theory Investigation

Saeid Arabnejad, Amrita Pal, Koichi Yamashita, Sergei Manzhos

FRONTIERS IN ENERGY RESEARCH 7 2019年1月

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記述言語：英語掲載種別：研究論文（学術雑誌）

DOI： 10.3389/fenrg.2019.00003

Web of Science

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Machine Learning Optimization of the Collocation Point Set for Solving the Kohn-Sham Equation

Ku, J., Kamath, A., Carrington, T., Manzhos, S.

Journal of Physical Chemistry A 123 ( 49 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.jpca.9b09732

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Organic electrode materials for lithium and post-lithium batteries: an ab initio perspective on design

Manzhos, S.

Current Opinion in Green and Sustainable Chemistry 17 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cogsc.2018.12.005

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Micromachining of ferrous metal with an ion implanted diamond cutting tool

Lee, Y.J., Hao, L., u}der, J., Chaudhari, A., Wang, S., Manzhos, S., Wang, H.

Carbon 152 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.carbon.2019.06.043

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Revisiting π backbonding: The influence of d orbitals on metal-CO bonds and ligand red shifts

Koch, D., Chen, Y., Golub, P., Manzhos, S.

Physical Chemistry Chemical Physics 21 ( 37 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c9cp04624k

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Kinetic energy densities based on the fourth order gradient expansion: Performance in different classes of materials and improvement via machine learning

Golub, P., Manzhos, S.

Physical Chemistry Chemical Physics 21 ( 1 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c8cp06433d

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Organic interfacial materials for perovskite-based optoelectronic devices

Pham, H.D., Xianqiang, L., Li, W., Manzhos, S., Kyaw, A.K.K., Sonar, P.

Energy and Environmental Science 12 ( 4 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c8ee02744g

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Lithium attachment to C60 and nitrogen- and boron-doped C60: A mechanistic study

Chen, Y., Cho, C.-R., Manzhos, S.

Materials 12 ( 13 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/ma12132136

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Naphthalene flanked diketopyrrolopyrrole: A new DPP family member and its comparative optoelectronic properties with thiophene- and furan- flanked DPP counterparts

Liu, Q., Sun, H., Ponnappa, S.P., Feron, K., Manzhos, S., Jones, M.W.M., Bottle, S.E., Bell, J., Noh, Y.-Y., Sonar, P.

Organic Electronics 74 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.orgel.2019.07.017

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Indenofluorene-based-copolymers: Influence of electron-deficient benzothiadiazole (BT) and benzooxadiazole (BO) moieties on light emitting devices

Do, T.-T., Matsuki, K., Sakanoue, T., Wong, F.-L., Manzhos, S., Lee, C.-S., Bell, J., Takenobu, T., Sonar, P.

Organic Electronics 70 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.orgel.2019.03.050

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Fluorination of pyrene-based organic semiconductors enhances the performance of light emitting diodes and halide perovskite solar cells

Salunke, J., Singh, A., He, D., Pham, H.D., Bai, Y., Wang, L., Dahlstr{\"o}m, S., Nyman, M., Manzhos, S., Feron, K., O}sterbacka, R., Priimagi, A., Vivo, P., Sonar, P.

Organic Electronics 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.orgel.2019.105524

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Controlled Redox of Lithium-Ion Endohedral Fullerene for Efficient and Stable Metal Electrode-Free Perovskite Solar Cells

Jeon, I., Shawky, A., Lin, H.-S., Seo, S., Okada, H., Lee, J.-W., Pal, A., Tan, S., Anisimov, A., Kauppinen, E.I., Yang, Y., Manzhos, S., Maruyama, S., Matsuo, Y.

Journal of the American Chemical Society 141 ( 42 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/jacs.9b06418

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Dopant-free novel hole-transporting materials based on quinacridone dye for high-performance and humidity-stable mesoporous perovskite solar cells

Pham, H.D., Jain, S.M., Li, M., Manzhos, S., Feron, K., Pitchaimuthu, S., Liu, Z., Motta, N., Wang, H., Durrant, J.R., Sonar, P.

Journal of Materials Chemistry A 7 ( 10 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c8ta11361k

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Experimental and Theoretical Studies of Trisodium-1,3,5-Benzene Tricarboxylate as a Low-Voltage Anode Material for Sodium-Ion Batteries

Tripathi, A., Chen, Y., Padhy, H., Manzhos, S., Balaya, P.

Energy Technology 7 ( 5 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/ente.201801030

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Boosting inverted perovskite solar cell performance by using 9,9-bis(4-diphenylaminophenyl)fluorene functionalized with triphenylamine as a dopant-free hole transporting material

Pham, H.D., Gil-Escrig, L., Feron, K., Manzhos, S., Albrecht, S., Bolink, H.J., Sonar, P.

Journal of Materials Chemistry A 7 ( 20 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c9ta01681c

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Highly selective and scalable fullerene-cation-mediated synthesis accessing cyclo[60]fullerenes with five-membered carbon ring and their application to perovskite solar cells

Lin, H.-S., Jeon, I., Chen, Y., Yang, X.-Y., Nakagawa, T., Maruyama, S., Manzhos, S., Matsuo, Y.

Chemistry of Materials 31 ( 20 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.chemmater.9b02468

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Effect of organic cation states on electronic properties of mixed organic-inorganic halide perovskite clusters

Manzhos, S., Pal, A., Chen, Y., Giorgi, G.

Physical Chemistry Chemical Physics 21 ( 15 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c9cp01348b

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Naphthalimide end-capped diphenylacetylene a versatile organic semiconductor for blue light emitting diodes and a donor or an acceptor for solar cells

Do, T.-T., Chavhan, S., Subbiah, J., Ou, T.-H., Manzhos, S., Jones, D., Bell, J.M., Jou, J.-H., Sonar, P.

New Journal of Chemistry 43 ( 23 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c8nj06496b

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Dual chemosensor for the rapid detection of mercury(ii) pollution and biothiols

Gholami, M.D., Manzhos, S., Sonar, P., Ayoko, G.A., Izake, E.L.

Analyst 144 ( 16 ) 2019年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c9an01055f

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Inverse Multiquadratic Functions as Basis for Rectangular Collocation Method to Solve the Vibrational Schrödinger Equation

Sergei Manzhos

Mathematics 6 ( 11 ) 2018年11月

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掲載種別：研究論文（学術雑誌）

DOI： 10.20944/preprints201809.0560.v1

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The role of solvent charge donation in the stabilization of metal ions in aqueous solution

Daniel Koch, Sergei Manzhos

MRS Communications 8 ( 3 ) 2018年8月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/mrc.2018.166

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Comparison of optical absorption spectra of organic molecules and aggregates computed from real frequency dependent polarizability to TD-DFT and the dipole approximation

Siong Tuan Ang, Amrita Pal, Sergei Manzhos

The Journal of Chemical Physics 149 ( 4 ) 2018年7月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.5040723

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Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

Aditya Kamath, Rodrigo A. Vargas-Hernández, Roman V. Krems, Tucker Carrington, Jr., Sergei Manzhos

The Journal of Chemical Physics 148 ( 24 ) 2018年6月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.5003074

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Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

Amrita Pal, Saeid Arabnejad, Koichi Yamashita, Sergei Manzhos

The Journal of Chemical Physics 148 ( 20 ) 2018年5月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.5028329

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Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study

Vadym Kulish, Wenyuan Liu, Francis Benistant, Sergei Manzhos

Journal of Materials Research 33 ( 4 ) 1 - 13 2018年2月

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掲載種別：研究論文（学術雑誌）出版者・発行元：Cambridge University Press ({CUP})

DOI： 10.1557/jmr.2017.474

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Correction: Naphthalene flanked diketopyrrolopyrrole based organic semiconductors for high performance organic field effect transistors(New Journal of Chemistry (2018) 42 (12374–12385) DOI: 10.1039/C8NJ01453A)

Liu, Q., Sun, H., Blaikie, C., Caporale, C., Manzhos, S., Feron, K., MacLeod, J.M., Massi, M., Bottle, S.E., Bell, J., Noh, Y.-Y., Sonar, P.

New Journal of Chemistry 42 ( 19 ) 16384 - 16384 2018年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/C8NJ90083C

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Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation

Manzhos, S., Carrington, T.

Journal of Chemical Physics 149 ( 20 ) 2018年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.5052196

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Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state

Yingqian Chen, Johann Lüder, Man-Fai Ng, Michael Sullivan, Sergei Manzhos

Physical Chemistry Chemical Physics 20 ( 1 ) 2018年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7CP06279F

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Diketopyrrolopyrrole based organic semiconductors with different numbers of thiophene units: symmetry tuning effect on electronic devices

Qian Liu, Abhijith Surendran, Krishna Feron, Sergei Manzhos, Xuechen Jiao, Christopher R. McNeill, Steven E. Bottle, John Bell, Wei Lin Leong, Prashant Sonar

New Journal of Chemistry 42 ( 6 ) 2018年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7NJ03505E

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One step facile synthesis of a novel anthanthrone dye-based, dopant-free hole transporting material for efficient and stable perovskite solar cells

Hong Duc Pham, Kazuma Hayasake, Jinhyun Kim, Thu Trang Do, Hiroyuki Matsui, Sergei Manzhos, Krishna Feron, Shizuo Tokito, Trystan Watson, Wing Chung Tsoi, Nunzio Motta, James R. Durrant, Sagar Motilal Jain, Prashant Sonar

Journal of Materials Chemistry C 6 ( 14 ) 2018年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7TC05238C

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Naphthalene flanked diketopyrrolopyrrole based organic semiconductors for high performance organic field effect transistors

Qian Liu, Huabin Sun, Chula Blaikie, Chiara Caporale, Sergei Manzhos, Krishna Feron, Jennifer M. MacLeod, Massimiliano Massi, Steven E. Bottle, John Bell, Yong-Young Noh, Prashant Sonar

New Journal of Chemistry 42 ( 15 ) 2018年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C8NJ01453A

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Naphthalimide end capped anthraquinone based solution-processable n-channel organic semiconductors: effect of alkyl chain engineering on charge transport

Thu-Trang Do, Yasunori Takeda, Sergei Manzhos, John Bell, Shizuo Tokito, Prashant Sonar

Journal of Materials Chemistry C 6 ( 14 ) 2018年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7TC05172G

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Achieving High Efficiency in Solution-Processed Perovskite Solar Cells Using C<inf>60</inf>/C<inf>70</inf> Mixed Fullerenes

Lin, H.-S., Jeon, I., Xiang, R., Seo, S., Lee, J.-W., Li, C., Pal, A., Manzhos, S., Goorsky, M.S., Yang, Y., Maruyama, S., Matsuo, Y.

ACS Applied Materials and Interfaces 10 ( 46 ) 2018年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acsami.8b11049

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Acene-based organic semiconductors for organic light-emitting diodes and perovskite solar cells

Hong Duc Pham, Hongwei Hu, Fu-Lung Wong, Chun-Sing Lee, Wen-Cheng Chen, Krishna Feron, Sergei Manzhos, Hongxia Wang, Nunzio Motta, Yeng Ming Lam, Prashant Sonar

Journal of Materials Chemistry C 6 ( 33 ) 2018年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C8TC01956H

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Molecular Engineering Using an Anthanthrone Dye for Low-Cost Hole Transport Materials: A Strategy for Dopant-Free, High-Efficiency, and Stable Perovskite Solar Cells

Pham, H.D., Do, T.T., Kim, J., Charbonneau, C., Manzhos, S., Feron, K., Tsoi, W.C., Durrant, J.R., Jain, S.M., Sonar, P.

Advanced Energy Materials 8 ( 16 ) 2018年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/aenm.201703007

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A multimode-like scheme for selecting the centers of Gaussian basis functions when computing vibrational spectra

Manzhos, S., Wang, X., Carrington, T.

Chemical Physics 509 2018年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.chemphys.2017.10.006

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Phthalimide and naphthalimide: Effect of end-capping groups on molecular properties and photovoltaic performance of 9-fluorenone based acceptors for organic solar cells

Do, T.-T., Subbiah, J., Manzhos, S., Jones, D.J., Bell, J.M., Sonar, P.

Organic Electronics: physics, materials, applications 62 2018年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.orgel.2018.06.040

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A triphenylamine substituted quinacridone derivative for solution processed organic light emitting diodes

Cunha, M.P.D., Do, T.T., Yambem, S.D., Pham, H.D., Chang, S., Manzhos, S., Katoh, R., Sonar, P.

Materials Chemistry and Physics 206 2018年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.matchemphys.2017.11.043

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Charge and Discharge Processes and Sodium Storage in Disodium Pyridine-2,5-Dicarboxylate Anode—Insights from Experiments and Theory

Padhy, H., Chen, Y., u}der, J., Gajella, S.R., Manzhos, S., Balaya, P.

Advanced Energy Materials 8 ( 7 ) 2018年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/aenm.201701572

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A first-principles study of potassium insertion in crystalline vanadium oxide phases as possible potassium-ion battery cathode materials

Daniel Koch, Vadym V. Kulish, Sergei Manzhos

MRS Communications 7 ( 4 ) 1 - 7 2017年12月

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掲載種別：研究論文（学術雑誌）出版者・発行元：Cambridge University Press ({CUP})

DOI： 10.1557/mrc.2017.107

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Insertion of Mono- vs. Bi- vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective

Sergei Manzhos

Energies 10 ( 12 ) 2017年12月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/en10122061

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Doping of active electrode materials for electrochemical batteries: an electronic structure perspective

Sergei Manzhos

MRS Communications 7 ( 3 ) 1 - 18 2017年9月

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掲載種別：研究論文（学術雑誌）出版者・発行元：Cambridge University Press ({CUP})

DOI： 10.1557/mrc.2017.69

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Addition to “On the Charge State of Titanium in Titanium Dioxide”

Daniel Koch, Sergei Manzhos

The Journal of Physical Chemistry Letters 8 ( 17 ) 3945 - 3946 2017年9月

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掲載種別：研究論文（学術雑誌）出版者・発行元：American Chemical Society ({ACS})

DOI： 10.1021/acs.jpclett.7b01886

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Molecular Engineering Strategy for High Efficiency Fullerene-Free Organic Solar Cells Using Conjugated 1,8-Naphthalimide and Fluorenone Building Blocks

Thu Trang Do, Hong Duc Pham, Sergei Manzhos, John M. Bell, Prashant Sonar

ACS Applied Materials & Interfaces 9 ( 20 ) 16967 - 16976 2017年5月

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掲載種別：研究論文（学術雑誌）出版者・発行元：American Chemical Society ({ACS})

DOI： 10.1021/acsami.6b16395

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On the Charge State of Titanium in Titanium Dioxide

Daniel Koch, Sergei Manzhos

The Journal of Physical Chemistry Letters 8 ( 7 ) 1593 - 1598 2017年4月

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掲載種別：研究論文（学術雑誌）出版者・発行元：American Chemical Society ({ACS})

DOI： 10.1021/acs.jpclett.7b00313

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Na-rich layered Na2Ti1−xCrxO3−x/2 (x = 0, 0.06): Na-ion battery cathode materials with high capacity and long cycle life

Sergei Manzhos

Scientific Reports 7 ( 1 ) 2017年3月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1038/s41598-017-00346-x

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Outstanding Reviewers for Physical Chemistry Chemical Physics in 2016

Ariga, K., Bernasconi, L., Cammarata, A., Datta, A., Manzhos, S., Perera, A., Plata, J., Shigeta, Y., Tsetseris, L., Xu, L.

Physical Chemistry Chemical Physics 19 ( 12 ) 8140 - 8140 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c7cp90052j

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Investigation of thiophene flanked diketopyrrolopyrrole monomers with straight and branched alkyl chains and their electropolymerization study

Sergei Manzhos

Journal of Materials Research 32 ( 14 ) 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/jmr.2017.158

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Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study

Liu, W., Sk, M.A., Manzhos, S., Martin-Bragado, I., Benistant, F., Cheong, S.A.

Acta Materialia 125 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.actamat.2016.12.004

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Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective

Johann Lüder, Mun Ho Cheow, Sergei Manzhos

Physical Chemistry Chemical Physics 19 ( 20 ) 13195 - 13209 2017年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7CP01554B

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The role of weak interactions in characterizing peptide folding preferences using a QTAIM interpretation of the Ramachandran plot (ϕ-ψ)

Sergei Manzhos

Int J Quantum Chem 118 ( 2 ) 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/qua.25456

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Disodium pyridine dicarboxylate vs disodium terephthalate as anode materials for organic Na ion batteries: effect of molecular structure on voltage from the molecular modeling perspective

Sergei Manzhos

MRS Advances 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/adv.2017.323

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A new pyrene cored small organic molecule with a flexible alkyl spacer: a potential solution processable blue emitter with bright photoluminescence

Nitin G. Valsange, F. L. Wong, Durgaprasad Shinde, C. S. Lee, V. A. L. Roy, Sergei Manzhos, K. Feron, Samuel Chang, Ryuzi Katoh, Prashant Sonar, Prakash P. Wadgaonkar

New Journal of Chemistry 41 ( 19 ) 11383 - 11390 2017年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7NJ01921A

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Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

Amrita Pal, Lai Kai Wen, Chia Yao Jun, Il Jeon, Yutaka Matsuo, Sergei Manzhos

Phys. Chem. Chem. Phys. 19 ( 41 ) 28330 - 28343 2017年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7CP05290A

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Comparison of Li, Na, Mg and Al-ion insertion in vanadium pentoxides and vanadium dioxides

Vadym V. Kulish, Sergei Manzhos

RSC Advances 7 ( 30 ) 18643 - 18649 2017年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7RA02474F

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Defects in crystalline PVDF: a density functional theory-density functional tight binding study

Saeid Arabnejad, Koichi Yamashita, Sergei Manzhos

Physical Chemistry Chemical Physics 19 ( 11 ) 7560 - 7567 2017年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7CP00510E

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Applying a Smolyak collocation method to Cl<inf>2</inf>CO

Castro, E., Avila, G., Manzhos, S., Agarwal, J., Schaefer, H.F., Carrington, T.

Molecular Physics 115 ( 15-16 ) 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1080/00268976.2016.1271153

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Aluminium and magnesium insertion in sulfur-based spinels: A first-principles study

Kulish, V.V., Koch, D., Manzhos, S.

Physical Chemistry Chemical Physics 19 ( 8 ) 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c6cp08284j

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Thienylvinylenethienyl and naphthalene core substituted with triphenylamines - highly efficient hole transporting materials and their comparative study for inverted perovskite solar cells

Sergei Manzhos

Solar RRL 1 ( 8 ) 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/solr.201700105

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A first-principles comparative study of lithium, sodium, and magnesium storage in pure and gallium-doped germanium: Competition between interstitial and substitutional sites

Legrain, F., Manzhos, S.

Journal of Chemical Physics 146 ( 3 ) 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.4973841

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Low cost alternative high performance hole transport material for perovskite solar cells and its comparative study with conventional SPIRO-OMeTAD

Sergei Manzhos

Advanced Electronic Materials 3 ( 8 ) 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/aelm.201700139

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9-Fluorenone and 9,10-anthraquinone potential fused aromatic building blocks to synthesize electron acceptors for organic solar cells

Thu Trang Do, Kira Rundel, Qinying Gu, Eliot Gann, Sergei Manzhos, Krishna Feron, John Bell, Christopher R. McNeill, Prashant Sonar

New Journal of Chemistry 41 ( 8 ) 2899 - 2909 2017年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C6NJ03938C

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A Model for Estimating Chemical Potentials in Ternary Semiconductor Compounds: the Case of InGaAs

Sergei Manzhos

MRS Advances 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/adv.2017.356

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A comparative study of electrochemical, optical properties and electropolymerization behavior of thiophene- and furan-substituted diketopyrrolopyrrole

Ponnappa, S.P., Arumugam, S., Spratt, H.J., Manzhos, S., O{'}Mullane, A.P., Ayoko, G.A., Sonar, P.

Journal of Materials Research 32 ( 4 ) 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/jmr.2017.26

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Ab initio study of Li, Mg and Al insertion into rutile VO2: Fast diffusion and enhanced voltages for multivalent batteries

Sergei Manzhos

Physical Chemistry Chemical Physics 19 ( 33 ) 22538 - 22545 2017年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7CP04360K

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Exploration of the forbidden regions of the Ramachandran plot (ϕ-ψ) with QTAIM

Roya Momen, Alireza Azizi, Lingling Wang, Yang Ping, Tianlv Xu, Steven R. Kirk, Wenxuan Li, Sergei Manzhos, Samantha Jenkins

Phys. Chem. Chem. Phys. 19 ( 38 ) 2017年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Royal Society of Chemistry ({RSC})

DOI： 10.1039/C7CP05124G

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Diketopyrrolopyrrole copolymers based chemical sensors for the detection and discrimination of volatile organic compounds

Sergei Manzhos

Sensors and Actuators B 251 2017年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.snb.2017.04.167

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Effect of Surface Treatment on the Mode I Debonding of Interface Between Silica and Nylon6

Sergei Manzhos

MRS Advances 2016年7月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/adv.2016.530

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Mg and K Insertion in Glassy Amorphous Carbon vs Graphite as Potential Anode Materials: an Ab Initio Study

Sergei Manzhos

MRS Advances 2016年7月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/adv.2016.507

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Sodium Interaction with Disodium Terephthalate Molecule: an Ab Initio Study

Sergei Manzhos

MRS Advances 2016年6月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/adv.2016.452

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Adsorption and Light Absorption Properties of 2-Anthroic Acid on Titania: a Density Functional Theory–Time-Dependent Density Functional Theory Study

Sergei Manzhos

MRS Advances 2016年4月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/adv.2016.242

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High-Mobility Ambipolar Organic Thin-Film Transistor Processed from a Nonchlorinated Solvent

Sonar, P., Chang, J., Kim, J.H., Ong, K.-H., Gann, E., Manzhos, S., Wu, J., McNeill, C.R.

ACS Applied Materials and Interfaces 8 ( 37 ) 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acsami.6b08075

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Orbital order switching in molecular calculations using GGA functionals: Qualitative errors in materials modeling for electrochemical power sources and how to fix them

Sk, M.A., Chen, Y., Manzhos, S.

Chemical Physics Letters 659 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2016.07.047

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Special issue "molecular engineering for electrochemical power sources"

Manzhos, S.

Molecules 21 ( 11 ) 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/molecules21111524

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Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation

Manzhos, S., Carrington, T.

Journal of Chemical Physics 145 ( 22 ) 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.4971295

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Phenothiazine and carbazole substituted pyrene based electroluminescent organic semiconductors for OLED devices

Salunke, J.K., Wong, F.L., Feron, K., Manzhos, S., Lo, M.F., Shinde, D., Patil, A., Lee, C.S., Roy, V.A.L., Sonar, P., Wadgaonkar, P.

Journal of Materials Chemistry C 4 ( 5 ) 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c5tc03690a

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Voltage and capacity control of polyaniline based organic cathodes: An ab initio study

Chen, Y., Manzhos, S.

Journal of Power Sources 336 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.jpowsour.2016.10.066

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Computational study of interfacial charge transfer complexes of 2-anthroic acid adsorbed on a titania nanocluster for direct injection solar cells

Manzhos, S., Kotsis, K.

Chemical Physics Letters 660 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2016.08.005

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A computational study of lithium interaction with tetracyanoethylene (TCNE) and tetracyaniquinodimethane (TCNQ) molecules

Chen, Y., Manzhos, S.

Physical Chemistry Chemical Physics 18 ( 3 ) 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c5cp06140g

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A comparative computational study of lithium and sodium insertion into van der Waals and covalent tetracyanoethylene (TCNE)-based crystals as promising materials for organic lithium and sodium ion batteries

Chen, Y., Manzhos, S.

Physical Chemistry Chemical Physics 18 ( 13 ) 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c5cp07474f

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Comparative density functional theory and density functional tight binding study of 2-anthroic acid on TiO<inf>2</inf>

Manzhos, S.

Chemical Physics Letters 643 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2015.11.007

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Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO<inf>2</inf>

Li, W., Kotsis, K., Manzhos, S.

Physical Chemistry Chemical Physics 18 ( 29 ) 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c6cp02671k

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Exploring the sodium storage mechanism in disodium terephthalate as anode for organic battery using density-functional theory calculations

Sk, M.A., Manzhos, S.

Journal of Power Sources 324 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.jpowsour.2016.05.101

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Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations

Legrain, F., Manzhos, S.

AIP Advances 6 ( 4 ) 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.4948434

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Quantifying the Distribution of the Stoichiometric Composition of Anticancer Peptide Lycosin-I on the Lipid Membrane with Single Molecule Spectroscopy

Tan, H., Luo, W., Wei, L., Chen, B., Li, W., Xiao, L., Manzhos, S., Liu, Z., Liang, S.

Journal of Physical Chemistry B 120 ( 12 ) 2016年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.jpcb.5b12618

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A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania

Sergei Manzhos

Molecules 2015年1月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/molecules20023371

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A comparative Density Functional Theory and Density Functional Tight Binding study of phases of nitrogen including a high energy density material N<inf>8</inf>

Capel, N., Bharania, D., Manzhos, S.

Computation 3 ( 4 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/computation3040574

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Amorphous (Glassy) carbon, a promising material for sodium ion battery anodes: A combined first-principles and experimental study

Legrain, F., Sottmann, J., Kotsis, K., Gorantla, S., Sartori, S., Manzhos, S.

Journal of Physical Chemistry C 119 ( 24 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.jpcc.5b03407

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Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

Majumder, M., Hegger, S.E., Dawes, R., Manzhos, S., Wang, X.-G., Tucker, C., Li, J., Guo, H.

Molecular Physics 113 ( 13-14 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1080/00268976.2015.1015642

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Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: An ab initio study including phonon contributions

Legrain, F., Malyi, O.I., Persson, C., Manzhos, S.

Journal of Chemical Physics 143 ( 20 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.4936284

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A computational study of adsorption and vibrations of UF6 on graphene derivatives: Conditions for 2D enrichment

Koh, Y.W., Westerman, K., Manzhos, S.

Carbon 81 ( 1 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.carbon.2014.10.027

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Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: A first-principles study

Legrain, F., Manzhos, S.

Journal of Power Sources 274 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.jpowsour.2014.10.037

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Significant improvement of optoelectronic and photovoltaic properties by incorporating thiophene in a solution-processable D-A-D modular chromophore

Raynor, A.M., Gupta, A., Plummer, C.M., Jackson, S.L., Bilic, A., Patil, H., Sonar, P., Bhosale, S.V., Manzhos, S.

Molecules 20 ( 12 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/molecules201219798

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A computational study of Na behavior on graphene

Malyi, O.I., Sopiha, K., Kulish, V.V., Tan, T.L., Manzhos, S., Persson, C.

Applied Surface Science 333 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.apsusc.2015.01.236

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Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study

Legrain, F., Malyi, O., Manzhos, S.

Journal of Power Sources 278 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.jpowsour.2014.12.058

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Highly accurate local pseudopotentials of Li, Na, and Mg for orbital free density functional theory

Legrain, F., Manzhos, S.

Chemical Physics Letters 622 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2015.01.016

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Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: A computational study

Chen, Y., Manzhos, S.

Materials Chemistry and Physics 156 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.matchemphys.2015.02.045

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Computing the Anharmonic Vibrational Spectrum of UF<inf>6</inf> in 15 Dimensions with an Optimized Basis Set and Rectangular Collocation

Manzhos, S., Carrington, T., Laverdure, L., Mosey, N.

Journal of Physical Chemistry A 119 ( 36 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/acs.jpca.5b07627

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Defects in alpha and gamma crystalline nylon6: A computational study

Arabnejad, S., Manzhos, S.

AIP Advances 5 ( 10 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.4934575

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Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit

Tu, W.H., Tan, Y.Y., Rege, O., Manzhos, S.

Journal of Molecular Modeling 21 ( 4 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1007/s00894-015-2624-2

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Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

Manzhos, S., Dawes, R., Carrington, T.

International Journal of Quantum Chemistry 115 ( 16 ) 2015年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/qua.24795

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A comparative computational study of the diffusion of Na and Li atoms in Sn(111) nanosheets

Tan, T.L., Malyi, O.I., Manzhos, S.

Solid State Ionics 268 ( PB ) 2014年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.ssi.2014.03.002

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A study of diphenylfumaronitrile and furan-substituted diketopyrrolopyrrole alternating copolymer and its thin-film transistors

Sonar, P., Ha, T.-J., Seong, Y., Yeh, S.-C., Chen, C.-T., Manzhos, S., Dodabalapur, A.

Macromolecular Chemistry and Physics 215 ( 8 ) 2014年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/macp.201300588

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Computational design of small organic dyes with strong visible absorption by controlled quinoidization of the thiophene unit

Tan, Y.Y., Tu, W.H., Manzhos, S.

Chemical Physics Letters 593 2014年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2013.12.078

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Adsorption of UF6on Graphene Derivatives: a Computational Study of Conditions for 2D Enrichment

Sergei Manzhos

MRS Proceedings 2014年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/opl.2014.481

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Reflections of a Computer Poet on American Social Dynamics (Or How This Makes Sense)

Sergei Manzhos

Advances in Literary Study 2014年

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掲載種別：研究論文（学術雑誌）

DOI： 10.4236/als.2014.22009

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Li and Na Storage on TCNE: A Computational Study

Sergei Manzhos

Proceedings of the 14th Asian Conference on Solid State Ionics (ACSSI 2014) 2014年

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DOI： 10.3850/978-981-09-1137-9_197

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Comparative AB Initio Study of Lithium Storage in Amorphous and Crystalline TiO2

Sergei Manzhos

Proceedings of the 14th Asian Conference on Solid State Ionics (ACSSI 2014) 2014年

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DOI： 10.3850/978-981-09-1137-9_054

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Preface to the IWCMM23 special issue

Manzhos, S., Schmauder, S., Koh, A., Poh, L.H., Joshi, S., Tan, V.

Computational Materials Science 94 ( C ) 2014年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.commatsci.2014.06.001

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Shear-induced conformation change in α-crystalline nylon6

Arabnejad, S., Manzhos, S., He, C., Shim, V.P.

Applied Physics Letters 105 ( 22 ) 2014年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.4903181

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Comparative computational study of the energetics of Li, Na, and Mg storage in amorphous and crystalline silicon

Legrain, F., Malyi, O.I., Manzhos, S.

Computational Materials Science 94 ( C ) 2014年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.commatsci.2014.04.010

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Controlling Na diffusion by rational design of Si-based layered architectures

Kulish, V.V., Malyi, O.I., Ng, M.-F., Chen, Z., Manzhos, S., Wu, P.

Physical Chemistry Chemical Physics 16 ( 9 ) 2014年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c3cp54320j

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On the Choice of the Discount Rate and the Role of Financial Variables and Physical Parameters in Estimating the Levelized Cost of Energy

Sergei Manzhos

Int. J. Financ. Stud. 2013年7月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/ijfs1030054

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Effect of Isotopic Substitution on Elementary Processes in Dye-Sensitized Solar Cells: Deuterated Amino-Phenyl Acid Dyes on TiO2

Sergei Manzhos

Computation 1 ( 1 ) 2013年3月

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掲載種別：研究論文（学術雑誌）

DOI： 10.3390/computation1010001

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Computational design of new organics dyes with improved solar absorbance for dye-sensitized solar cells

Sergei Manzhos

2013年1月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/mrc.2012.34

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Erratum: Computational design of new organics dyes with improved solar absorbance for dye-sensitized solar cells (MRS Communications (2013) DOI: 10.1557/mrc.2012.34)

Manzhos, S.

MRS Communications 3 ( 1 ) 2013年1月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/mrc.2013.4

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A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets

Malyi, O., Kulish, V.V., Tan, T.L., Manzhos, S.

Nano Energy 2 ( 6 ) 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.nanoen.2013.04.007

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A benzothiadiazole end capped donor-acceptor based small molecule for organic electronics

Sonar, P., Williams, E.L., Singh, S.P., Manzhos, S., Dodabalapur, A.

Physical Chemistry Chemical Physics 15 ( 40 ) 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c3cp52929k

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In search of high performance anode materials for Mg batteries: Computational studies of Mg in Ge, Si, and Sn

Malyi, O.I., Tan, T.L., Manzhos, S.

Journal of Power Sources 233 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.jpowsour.2013.01.114

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A comparative computational study of structures, diffusion, and dopant interactions between li and na insertion into Si

Malyi, O.I., Tan, T.L., Manzhos, S.

Applied Physics Express 6 ( 2 ) 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.7567/APEX.6.027301

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Comparative computational study of the diffusion of Li, Na, and Mg in silicon including the effect of vibrations

Legrain, F., Malyi, O.I., Manzhos, S.

Solid State Ionics 253 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.ssi.2013.09.038

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Anharmonic vibrations of the carboxyl group in acetic acid on TiO <inf>2</inf>: Implications for adsorption mode assignment in dye-sensitized solar cells

Chan, M., Carrington, T., Manzhos, S.

Physical Chemistry Chemical Physics 15 ( 25 ) 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c3cp00065f

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Effects of nuclear vibrations on the energetics of polythiophene: Quantized energy molecular dynamics

Manzhos, S.

Australian Journal of Chemistry 66 ( 9 ) 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1071/CH13112

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Effect of the adsorption of ethylene carbonate on Si surfaces on the Li insertion behavior

Carvalho, A., Rayson, M.J., Briddon, P.R., Manzhos, S.

Chemical Physics Letters 585 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2013.09.006

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Communication: Favorable dimensionality scaling of rectangular collocation with adaptable basis functions up to 7 dimensions

Manzhos, S., Chan, M., Carrington Jr., T.

Journal of Chemical Physics 139 ( 5 ) 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.4817182

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Curvature drastically changes diffusion properties of Li and Na on graphene

Koh, Y.W., Manzhos, S.

MRS Communications 3 ( 3 ) 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/mrc.2013.24

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Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO<inf>2</inf>

Manzhos, S., Segawa, H., Yamashita, K.

Physical Chemistry Chemical Physics 15 ( 4 ) 2013年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c2cp43448b

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Isotopic substitution as a strategy to control non-adiabatic dynamics in photoelectrochemical cells: Surface complexes between TiO <inf>2</inf> and dicyanomethylene compounds

Manzhos, S., Fujisawa, J.-I., Segawa, H., Yamashita, K.

Japanese Journal of Applied Physics 51 ( 10 PART 2 ) 2012年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1143/JJAP.51.10NE03

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Towards Accurate Spectroscopic Identification of Species at Catalytic Surfaces: Anharmonic Vibrations of Formate on AuPt

Sergei Manzhos

MRS Proceedings 2012年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1557/opl.2012.1623

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Parameterized bases for calculating vibrational spectra directly from ab initio data using rectangular collocation

Chan, M., Manzhos, S., Carrington, T., Yamashita, K.

Journal of Chemical Theory and Computation 8 ( 6 ) 2012年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/ct300248n

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Solving the vibrational schrödinger equation without a potential energy surface using a combined neural network collocation approach

Manzhos, S., Carrington, T., Yamashita, K.

Computer Physics 2012年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Computer Physics

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Theoretical analysis of the solvatochromism of organic dyes differing by the conjugation sequence

Manzhos, S., Komatsu, M., Nakazaki, J., Segawa, H., Yamashita, K.

Journal of Photonics for Energy 2 ( 1 ) 2012年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1117/1.JPE.2.028001

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The effect of ligand substitution and water co-adsorption on the adsorption dynamics and energy level matching of amino-phenyl acid dyes on TiO <inf>2</inf>

Manzhos, S., Segawa, H., Yamashita, K.

Physical Chemistry Chemical Physics 14 ( 5 ) 2012年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1039/c2cp23039a

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Computational dye design by changing the conjugation order: Failure of LR-TDDFT to predict relative excitation energies in organic dyes differing by the position of the methine unit

Manzhos, S., Segawa, H., Yamashita, K.

Chemical Physics Letters 527 2012年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2011.12.079

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Effect of nuclear vibrations, temperature, and orientation on injection and recombination conditions in amino-phenyl acid dyes on TiO2

Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita

PHOTONICS FOR SOLAR ENERGY SYSTEMS IV 8438 2012年

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記述言語：英語掲載種別：研究論文（国際会議プロシーディングス）

DOI： 10.1117/12.921133

Web of Science

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Theoretical analysis of the absorption spectra of organic dyes differing by the conjugation sequence: illusion of negative solvatochromism

Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita

ORGANIC PHOTONICS V 8435 2012年

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記述言語：英語掲載種別：研究論文（国際会議プロシーディングス）

DOI： 10.1117/12.921135

Web of Science

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Nonspectral Methods for Solving the Schrödinger Equation for Electronic and Vibrational Problems

Sergei Manzhos

Journal of Physical Chemistry Letters 2 ( 17 ) 2011年9月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/jz200513h

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A model for recombination in Type II dye-sensitized solar cells: Catechol–thiophene dyes

Sergei Manzhos

Chemical Physics Letters 504 ( 4-6 ) 2011年3月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2011.01.068

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Derivative coupling analysis as a means of relating dye molecular structure and excited state dynamics in dye-sensitized solar cells

Sergei Manzhos, Koichi Yamashita, Hiroshi Segawa

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 241 2011年3月

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記述言語：英語

Web of Science

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Calculation of vibrational frequencies of H2O on Pt(111) including anharmonicity and coupling and directly from ab initio points

Sergei Manzhos, Koichi Yamashita, Tucker Carrington

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 241 2011年3月

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記述言語：英語

Web of Science

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Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H<inf>2</inf>O on Pt(111)

Manzhos, S., Carrington Jr., T., Yamashita, K.

Surface Science 605 ( 5-6 ) 2011年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.susc.2010.12.028

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Derivative coupling constants of NK1, NK7 dyes and their relation to excited state dynamics in solar cell applications

Manzhos, S., Segawa, H., Yamashita, K.

Chemical Physics Letters 501 ( 4-6 ) 2011年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2010.11.049

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Extracting functional dependence from sparse data using dimensionality reduction: Application to potential energy surface construction

Manzhos, S., Yamashita, K., Carrington, T.

Lecture Notes in Computational Science and Engineering 75 LNCSE 2011年

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掲載種別：研究論文（学術雑誌）出版者・発行元：Lecture Notes in Computational Science and Engineering

DOI： 10.1007/978-3-642-14941-2_7

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On the advantages of a rectangular matrix collocation equation for computing vibrational spectra from small basis sets

Manzhos, S., Yamashita, K., Carrington Jr., T.

Chemical Physics Letters 511 ( 4-6 ) 2011年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2011.06.040

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Study of interfacial charge transfer bands and electron recombination in the surface complexes of TCNE, TCNQ, and TCNAQ with TiO<inf>2</inf>

Manzhos, S., Jono, R., Yamashita, K., Fujisawa, J.-I., Nagata, M., Segawa, H.

Journal of Physical Chemistry C 115 ( 43 ) 2011年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/jp205187a

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Dynamics on ab-initio potential energy surfaces for predictions of reactivity: a general method

Sergei Manzhos

Advances in Applied Surface Engineering 2011年

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Theoretical study of the origin of the large difference in the visible absorption spectra of organic dyes containing a thienylmethine unit and differing by the methine unit position

Sergei Manzhos, Makoto Komatsu, Jotaro Nakazaki, Hiroshi Segawa, Koichi Yamashita

SOLAR HYDROGEN AND NANOTECHNOLOGY VI 8109 2011年

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記述言語：英語掲載種別：研究論文（国際会議プロシーディングス）

DOI： 10.1117/12.893262

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Three-body interactions in clusters CO–(pH2)n

Sergei Manzhos

Chemical Physics Letters 493 ( 4-6 ) 2010年6月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2010.05.055

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A model for the dissociative adsorption of N2O on Cu(100) using a continuous potential energy surface

Sergei Manzhos

Surface Science 604 ( 5-6 ) 2010年3月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.susc.2009.12.025

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Fitting sparse multidimensional data with low-dimensional terms

Sergei Manzhos

Computer Physics Communications 180 ( 10 ) 2009年10月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cpc.2009.05.022

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An improved neural network method for solving the Schrödinger equation

Sergei Manzhos

Canadian Journal of Chemistry 2009年7月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1139/V09-025

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Using a neural network based method to solve the vibrational Schrödinger equation for H2O

Sergei Manzhos

Chemical Physics Letters 474 ( 1-3 ) 2009年5月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/j.cplett.2009.04.031

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PHYS 429-Continuous, quadrature-friendly potential energy surfaces for polyatomic molecule-surface interactions: N2O/Cu

Sergei Manzhos, Koichi Yamashita

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 237 2009年3月

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記述言語：英語

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Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface

Sergei Manzhos

Journal of Chemical Physics 129 ( 22 ) 2008年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.3021471

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Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions

Sergei Manzhos

Journal of Chemical Physics 127 ( 1 ) 2007年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.2746846

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†

Sergei Manzhos

Journal of Physical Chemistry A 110 ( 16 ) 2006年4月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1021/jp055253z

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A random-sampling high dimensional model representation neural network for building potential energy surfaces

Sergei Manzhos

Journal of Chemical Physics 125 ( 8 ) 2006年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.2336223

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Using neural networks to represent potential surfaces as sums of products

Sergei Manzhos

Journal of Chemical Physics 125 ( 19 ) 2006年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.2387950

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Configuration of ring-down spectrometers for maximum sensitivity

Sergei Manzhos

Canadian Journal of Chemistry 2004年6月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1139/v04-038

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Book review: Light-matter interaction: Fundamentals and applications. By Weiner and Ho

Sergei Manzhos

International Journal of Quantum Chemistry 2004年3月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1002/qua.20096

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Two-photon state selection and angular momentum polarization probed by velocity map imaging: Application to H atom photofragment angular distributions from the photodissociation of two-photon state selected HCl and HBr

Manzhos, S., Romanescu, C., Loock, H.-P., Underwood, J.

Journal of Chemical Physics 121 ( 23 ) 2004年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.1809571

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Superexcited state reconstruction of HCl using photoelectron and photoion imaging

Sergei Manzhos

Journal of Chemical Physics 120 ( 2 ) 2004年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.1630571

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Possibilities of signal masking using chaotic synchronisation of modified Rossler oscillators

Sergei Manzhos

Bulletin of Kharkov National University (Вісник Харківського національного університету імені В. Н. Каразіна. Серія «Радіофізика та електроніка») 2004年

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掲載種別：研究論文（学術雑誌）

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Photofragment image analysis via pattern recognition

Sergei Manzhos

Review of Scientific Instruments 75 ( 7 ) 2004年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.1764612

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Photofragment image analysis using the Onion-Peeling Algorithm

Sergei Manzhos

Computer Physics Communications 154 ( 1 ) 2003年7月

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掲載種別：研究論文（学術雑誌）

DOI： 10.1016/S0010-4655(03)00277-7

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1 potential, 2 potentials, 3 potentials–4: Untangling the UV photodissociation spectra of HI and DI

Sergei Manzhos

Journal of Chemical Physics 117 ( 20 ) 2002年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.1513303

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Photodissociation of hydrogen iodide in the A-band region 273–288 nm

Sergei Manzhos

Journal of Chemical Physics 117 ( 20 ) 2002年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1063/1.1513250

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Clinotron: A promising source for THz regions 国際誌

Sergei Manzhos

Radio Physics and Radio Astronomy 2000年

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掲載種別：研究論文（学術雑誌）

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Synchronization of Modified Rossler Oscillators in a Chaotic Regime for Hidden Information Transmission

Sergei Manzhos

Telecommunications and Radio Engineering 1999年

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掲載種別：研究論文（学術雑誌）

DOI： 10.1615/TelecomRadEng.v53.i4-5.100

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Plasma frequency reduction coefficients for an electron beam scattering on metallic surfaces 国際誌

Sergei Manzhos

RADIO PHYSICS AND RADIO ASTRONOMY 1999年

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掲載種別：研究論文（学術雑誌）

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▼全件表示

MISC

Triethylene Glycol Substituted Diketopyrrolopyrrole- and Isoindigo-Dye Based Donor-Acceptor Copolymers for Organic Light-Emitting Electrochemical Cells and Transistors (vol 6, 1901414, 2020)

Qian Liu, Kaito Kanahashi, Keiichiro Matsuki, Sergei Manzhos, Krishna Feron, Steven E. Bottle, Kazuhiro Tanaka, Tomonori Nanseki, Taishi Takenobu, Hisaaki Tanaka, Prashant Sonar

ADVANCED ELECTRONIC MATERIALS 11 ( 2 ) 2025年2月

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記述言語：英語

DOI： 10.1002/aelm.202400453

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共同研究・競争的資金等の研究課題

設置角度に着目した農地共用型太陽光発電と、国内への導入ポテンシャルの算出

研究課題/領域番号：22K04999 2022年4月 - 2025年3月

日本学術振興会科学研究費助成事業基盤研究(C)

長谷川馨, 伊原学, MANZHOS SERGEI

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配分額：4160000円（直接経費：3200000円、間接経費：960000円）

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界面における電子輸送と化学反応の量子ダイナミクス

研究課題/領域番号：19350006 2007年 - 2008年

日本学術振興会科学研究費助成事業基盤研究(B)

山下晃一, 牛山浩, 中村恒夫, セルゲイマンゾス

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配分額：18200000円（直接経費：14000000円、間接経費：4200000円）

従来の量子化学的手法を越えて、(1)固体-分子吸着系(より一般に界面)は量子力学的開放系である、(2)原子核の運動と電子の運動の分離性が明確でない点、を考慮に入れた第一原理計算スキームを確立し、界面での電子移動・電子輸送とそれに誘起される化学反応量子ダイナミクス、具体的には、(1)表面吸着分子のコンダクタンスの定量的計算、(2)表面における電子格子相互作用と電子密度波の解析、(3)色素増感型太陽電池における電子移動機構の分子論的描像、の定量的シミュレーション計算を実施した。

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