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

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   2024.3

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   2024.1

Two Years of PhysChem: Current Status and Future Developments

Sergei Manzhos, Jacinto Sa, Vincenzo Barone

Physchem   2023.12

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

P. Sundarapura, S. Manzhos, M. Ihara

Physical Chemistry Chemical Physics   25 ( 20 )   14566 - 14577   2023.5

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 )   2023.4

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   2023.4

Using Collocation to Solve the Schrödinger Equation

Sergei Manzhos, Manabu Ihara, Tucker Carrington

Journal of Chemical Theory and Computation   19 ( 6 )   1641 - 1656   2023.3

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   2023.3

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   2023.3

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   2023.2

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   2023.1

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   2023.1

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

Machine learning for vibrational spectroscopy

Sergei Manzhos, Manabu Ihara, Tucker Carrington

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

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   2022.12

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   2022.9

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   2022.6

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   2022.6

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   2022.6

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   2022.6

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   2022.4

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   2022.4

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   2022.4

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   2022.3

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 )   2022.3

Welcome to Physchem: Status and Prospects

Jacinto Sá, Sergei Manzhos, Vincenzo Barone

Physchem   2022.2

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   2022.2

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

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

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   2021.12

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   2021.12

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   2021.12

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 )   2021.9

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   2021.9

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 )   2021.8

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   2021.8

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   2021.6

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   2021.5

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 )   2021.5

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

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

PhysChem: A New Physical Chemistry Journal

Vincenzo Barone, Sergei Manzhos, Jacinto Sá

Physchem   2020.12

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   2020.12

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 )   2020.10

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   2020.6

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

Sergei Manzhos

Molecules   25 ( 9 )   2020.5

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

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

Koch, D., Manzhos, S.

MRS Advances   5 ( 27-28 )   2020

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

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

Golub, P., Manzhos, S.

Computer Physics Communications   256   2020

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

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

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

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

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

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

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

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

Neural Network Potential Energy Surfaces for Small Molecules and Reactions

Manzhos, S., Carrington, T.

Chemical Reviews   2020

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

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

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

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

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

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

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

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

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   2019.3

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

Sergei Manzhos

Molecules   24 ( 4 )   2019.2

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   2019.1

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

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

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

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

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

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

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

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

Materials   12 ( 13 )   2019

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

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

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

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

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

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

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

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

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

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

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

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

Sergei Manzhos

Mathematics   6 ( 11 )   2018.11

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

Daniel Koch, Sergei Manzhos

MRS Communications   8 ( 3 )   2018.8

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 )   2018.7

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 )   2018.6

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 )   2018.5

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   2018.2

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

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

Manzhos, S., Carrington, T.

Journal of Chemical Physics   149 ( 20 )   2018

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

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

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

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

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

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

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

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

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

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

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

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

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   2017.12

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 )   2017.12

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

Sergei Manzhos

MRS Communications   7 ( 3 )   1 - 18   2017.9

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   2017.9

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   2017.5

On the Charge State of Titanium in Titanium Dioxide

Daniel Koch, Sergei Manzhos

The Journal of Physical Chemistry Letters   8 ( 7 )   1593 - 1598   2017.4

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 )   2017.3

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Sergei Manzhos

MRS Advances   2017

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

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

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

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

Sergei Manzhos

Sensors and Actuators B   251   2017

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

Sergei Manzhos

MRS Advances   2016.7

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

Sergei Manzhos

MRS Advances   2016.7

Sodium Interaction with Disodium Terephthalate Molecule: an Ab Initio Study

Sergei Manzhos

MRS Advances   2016.6

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   2016.4

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

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

Special issue "molecular engineering for electrochemical power sources"

Manzhos, S.

Molecules   21 ( 11 )   2016

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

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

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

Chen, Y., Manzhos, S.

Journal of Power Sources   336   2016

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

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

Chen, Y., Manzhos, S.

Physical Chemistry Chemical Physics   18 ( 3 )   2016

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

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

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

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

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

Legrain, F., Manzhos, S.

AIP Advances   6 ( 4 )   2016

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

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

Sergei Manzhos

Molecules   2015.1

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

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

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

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

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

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

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

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

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

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

Legrain, F., Manzhos, S.

Chemical Physics Letters   622   2015

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

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

Defects in alpha and gamma crystalline nylon6: A computational study

Arabnejad, S., Manzhos, S.

AIP Advances   5 ( 10 )   2015

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

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

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

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

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

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

Sergei Manzhos

MRS Proceedings   2014

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

Sergei Manzhos

Advances in Literary Study   2014

Li and Na Storage on TCNE: A Computational Study

Sergei Manzhos

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

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

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

Shear-induced conformation change in α-crystalline nylon6

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

Applied Physics Letters   105 ( 22 )   2014

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

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

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.   2013.7

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

Sergei Manzhos

Computation   1 ( 1 )   2013.3

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

Sergei Manzhos

2013.1

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 )   2013.1

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

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

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

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

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

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

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

Manzhos, S.

Australian Journal of Chemistry   66 ( 9 )   2013

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

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

Curvature drastically changes diffusion properties of Li and Na on graphene

Koh, Y.W., Manzhos, S.

MRS Communications   3 ( 3 )   2013

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

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

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

Sergei Manzhos

MRS Proceedings   2012

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

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

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

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

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

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

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

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

Sergei Manzhos

Journal of Physical Chemistry Letters   2 ( 17 )   2011.9

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

Sergei Manzhos

Chemical Physics Letters   504 ( 4-6 )   2011.3

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   2011.3

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   2011.3

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

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

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

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

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

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

Sergei Manzhos

Advances in Applied Surface Engineering   2011

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

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

Sergei Manzhos

Chemical Physics Letters   493 ( 4-6 )   2010.6

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

Sergei Manzhos

Surface Science   604 ( 5-6 )   2010.3

Fitting sparse multidimensional data with low-dimensional terms

Sergei Manzhos

Computer Physics Communications   180 ( 10 )   2009.10

An improved neural network method for solving the Schrödinger equation

Sergei Manzhos

Canadian Journal of Chemistry   2009.7

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

Sergei Manzhos

Chemical Physics Letters   474 ( 1-3 )   2009.5

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   2009.3

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

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

Sergei Manzhos

Journal of Chemical Physics   127 ( 1 )   2007

†

Sergei Manzhos

Journal of Physical Chemistry A   110 ( 16 )   2006.4

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

Sergei Manzhos

Journal of Chemical Physics   125 ( 8 )   2006

Using neural networks to represent potential surfaces as sums of products

Sergei Manzhos

Journal of Chemical Physics   125 ( 19 )   2006

Configuration of ring-down spectrometers for maximum sensitivity

Sergei Manzhos

Canadian Journal of Chemistry   2004.6

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

Sergei Manzhos

International Journal of Quantum Chemistry   2004.3

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

Superexcited state reconstruction of HCl using photoelectron and photoion imaging

Sergei Manzhos

Journal of Chemical Physics   120 ( 2 )   2004

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

Photofragment image analysis via pattern recognition

Sergei Manzhos

Review of Scientific Instruments   75 ( 7 )   2004

Photofragment image analysis using the Onion-Peeling Algorithm

Sergei Manzhos

Computer Physics Communications   154 ( 1 )   2003.7

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

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

Sergei Manzhos

Journal of Chemical Physics   117 ( 20 )   2002

Clinotron: A promising source for THz regions International journal

Sergei Manzhos

Radio Physics and Radio Astronomy   2000

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

Sergei Manzhos

Telecommunications and Radio Engineering   1999

Plasma frequency reduction coefficients for an electron beam scattering on metallic surfaces International journal

Sergei Manzhos

RADIO PHYSICS AND RADIO ASTRONOMY   1999