Sergei Manzhos

Areas of expertise

Computer spectroscopy , Materials science, solar cells and metal ion batteries , Potential energy surfaces

  • INRS Professor

Phone
514 228-6841

E-mail
sergei.manzhos@emt.inrs.ca

Énergie Matériaux Télécommunications Research Centre

1650, boulevard Lionel-Boulet
Varennes (Québec)  J3X 1S2
CANADA

See research centre

Interested research topics

Computational modeling of metal-ion batteries with the focus on active electrode materials for post-Li (Na, Mg) batteries and organic batteriesTheoretical modeling of processes in photoelectrochemical solar cells, specifically focusing on computational dyes design and non-adiabatic processes and effects due to nuclear dynamicsLarge scale ab initio materials simulations based on orbital-free density functional theory and density functional tight binding, including method development in theseModeling of molecule-surface interactionsQuantum dynamics including method development to compute anharmonic vibrational spectra and multivariate potential energy surfaces

Publications

161. H. D. Pham, L. Gil-Escrig, K. Feron, S. Manzhos, S.Albrecht, H. J. Bolink, P. Sonar*: Boosting inverted perovskite solar cells performance by using functionalized 9,9-bis(4-diphenylaminophenyl)fluorenes with triphenylamine as dopant-free hole transporting materials, J. Mater. Chem. A, accepted

160. S. Manzhos*, A. Pal, Y. Chen, G. Giorgi: Effect of organic cation states on electronic properties of mixed organic-inorganic halide perovskite clusters, Phys. Chem. Chem. Phys., 21, 8161-8169 (2019)

159. T. T. Do, K. Matsuki, T. Sakanoue, F.-L. Wong, S. Manzhos, C.-S. Lee, J. Bell, T. Takenobu, P. Sonar*, Indenofluorene-based copolymers: influence of electron-deficient benzothiadiazole (BT) and benzooxadiazole (BO) moieties on light emitting devices, Org. Electron., 70, 14-24 (2019)

158. Y. B. Tan, I. R. Tay, L. Y. Loy, K. F. Aw, Z. L. Ong, S. Manzhos*: A scheme for ultrasensitive detection of molecules by using vibrational spectroscopy in combination with signal processing, Molecules, 24, 776 (2019)

157. A.Tripathi, Y. Chen, H. Padhy, S. Manzhos*, P. Balaya*: Experimental and theoretical studies of trisodium-1,3,5- benzene tricarboxylate as a low voltage anode material for sodium ion batteries. Energy Technol., accepted

156. I. Jeon, A. Thote, H.-S. Lin, S. Manzhos, T. Nakagawa, D. Suh, J. Hwang, M. Kashiwagi, J. Shiomi, S. Maruyama*, H. Daiguji*, Y. Matsuo*: High working-pressure sputtering of ZnO for stable and efficient perovskite solar cells, ACS Appl. Electronic Mater., 1, 389-396 (2019)

155. P. Sonar*, H. D. Pham, S. M. Jain, L. Meng, S. Manzhos, K. Feron, S. Pitchaimuthu, Z. Liu, N. Motta, H. Wang, J. Durrant: Dopant-free, novel hole transporting materials based on quinacridone dye for high-performance and humidity stable mesoporous perovskite solar cells, J. Mater. Chem. A., 7, 5315-5323 (2019)

154. H. D. Pham, L. Xianqiang, L. Wenhui, S. Manzhos, A. K. Kyaw, P. Sonar*: Organic interfacial materials for perovskite-based optoelectronic devices, Energy Environ. Sci., 12, 1177-1209 (2019), review

153. S. Arabnejad, A. Pal, K. Yamshita, S. Manzhos*: Effect of nuclear motion on charge transport in fullerenes: a combined Density Functional Tight Binding – Density Functional Theory investigation, Frontiers in Energy Research, 7, 3 (2019)

152. S. Manzhos*: Organic electrode materials for lithium and post-lithium batteries: an ab initio perspective on design, Curr. Opin. Green Sustain. Chem., 17, 8-14 (2019), invited review

151. D. Koch, S. Manzhos: A comparative first-principles study of lithium, sodium and magnesium insertion energetics in brookite titanium dioxide, MRS Adv., 4, 837-842 (2019)

150. P. Golub*, S. Manzhos*: Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning, Phys. Chem. Chem. Phys., 21, 378-395 (2019)

149. A. Kamath, S. Manzhos*: Inverse multiquadratic functions as basis for the rectangular collocation method to solve the vibrational Schrödinger equation, Mathematics, 6, 253 (2018)

148. S. Manzhos*, T. Carrington: Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation, J. Chem. Phys., 149, 204105 (2018)

147. H.-S. Lin, I. Jeon*, R. Xiang, S. Seo, J.-W. Lee, C. Li, A. Pal, S. Manzhos, M. S. Goorsky, Y. Yang, S. Maruyama, Y. Matsuo*: Achieving high efficiency in solution-processed perovskite solar cells using C60/C70 mixed fullerenes, ACS Appl. Mater. Interfaces, 10, 39590-39598 (2018)

146. D. Koch, S. Manzhos*: The role of solvent charge donation in the stabilization of metal ions in aqueous solution, MRS Commun., 8, 1139-1144 (2018), Invited article

145. H. D. Pham, H. Hu, F.-L. Wong, C.-S. Lee, W.-C. Chen, K. Feron, S. Manzhos, H. Wang, N. Motta, Y. M. Lam, P. Sonar*: Acene-based organic semiconductors for organic light-emitting diodes and perovskite solar cells, J. Mater. Chem. C, 6, 9017-9029 (2018)

144. Ang Siong Tuan, A. Pal, S. Manzhos*: Comparison of optical absorption spectra of organic molecules and aggregates computed from real frequency dependent polarizability to TD-DFT and the dipole approximation, J. Chem. Phys., 149, 044114 (2018)

143. T. T. Do, J. Subbiah, S.  Manzhos, D. Jones, J. Bell, P. Sonar*: Phthalimide and naphthalimide: effect of end-capping groups on molecular properties and photovoltaic performance of 9-fluorenone based acceptors for organic solar cells, Organic Electronics, 62, 12-20 (2018)

142. Q. Liu, H. Sun, S. P. Ponnappa, K. Feron, S. Manzhos, S. Bottle, Y.-Y. Noh, P. Sonar*: Naphthalene flanked diketopyrrolopyrrole based organic semiconductors for high performance organic field effect transistors, New J. Chem, 42, 12267-13184 (2018), journal cover

141. D. Koch, S. Manzhos*: First-principles study of the calcium insertion in layered and non-layered phases of vanadia, MRS Adv., 3, 3507-3512 (2018)

140. A. Pal, S. Arabnejad, K. Yamashita, S. Manzhos*: Influence of the aggregate state on band structure and optical properties of C60 computed with different methods, J. Chem. Phys., 148, 204301 (2018)

139. D. Koch, P. Golub, S. Manzhos*: Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide, J. Phys.: Conf. Ser. 1136, 012017 (2018)

138. T.-T. Do, Y. Takeda, S. Manzhos, J. Bell, S. Tokito, P. Sonar*: Naphthalimide end capped anthraquinone based solution-processable n-channel organic semiconductors: effect of alkyl chain engineering on charge transport, J. Mater. Chem. C, 6, 3774-3786 (2018)

137. Q. Liu, A. Surendran, K. Feron, S. Manzhos, X. Jiao, C. R. McNeill, S. E. Bottle, J. Bell, W. L. Leong, P. Sonar*: Diketopyrrolopyrrole based organic semiconductors with different numbers of thiophene units: symmetry tuning effect on electronic devices, New J. Chem., 42, 4017-4028 (2018)

136. H. D. Pham, T. T. Do, J. Kim, C. Charbonneau, S. Manzhos, K. Feron, W. C. Tsoi, J. R. Durrant, S. M. Jain*, P. Sonar*: Molecular engineering using an anthanthrone dye for low cost hole transport materials: a strategy for dopant free, high efficiency and stable perovskite solar cells, Adv. Energy Mater., 8, 1703007 (2018), video highlight

135. H.-D. Pham, K. Hayasake, J. Kim, T. T. Do, H. Matsui, S. Manzhos, K. Feron, S. Tokito, T. Watson, W. C. Tsoi, N. Motta, J. R. Durrant, S. M. Jain*, P. Sonar*: One step facile synthesis of novel anthanthrone dye based, dopant-free hole transporting material for efficient and stable perovskite solar cells. J. Mater. Chem. C, 6, 3699-3708 (2018)

134. V. Kulish, W. Liu, F. Benistant, S. Manzhos*: Dopant-dopant interactions in beryllium doped indium gallium arsenide: an ab initio study, J. Mater. Res., 33, 401-413 (2018), invited article

133. V. Kulish, D. Koch, S. Manzhos*: Insertion of mono- vs. bi- vs. trivalent atoms in prospective active electrode materials for electrochemical batteries: an ab initio perspective, Energies, 10, 2061 (2017), invited review

132. Y. Chen, J. Lueder, M. F. Ng, M. Sullivan, S. Manzhos*: 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, Phys. Chem. Chem. Phys., 20, 232-237 (2018)

131. M. Pilz da Cunha, T. T. Do, S. D. Yambem, H. D. Pham, Samuel Chang, S. Manzhos, Ryuzi Katoh, P. Sonar*: A triphenylamine-substituted quinacridone derivative for solution processed organic light emitting diodes, Mater. Chem. Phys., 206, 56-63 (2018)

130. A. Kamath, R. A. Vargas-Hernández, R. V. Krems, T. Carrington Jr., S. Manzhos*: Neural Networks vs Gaussian Process regression for representing potential energy surfaces: a comparative study of fit quality and vibrational spectrum accuracy, J. Chem. Phys., 148, 241702 (2018), invited article, Editor’s Pick

129. S. Manzhos*, X. Wang, T. Carrington*: A multimode-like scheme for selecting the centers of Gaussian basis functions when computing vibrational spectra, Chem. Phys., 509, 139–144  (2018), invited article

128. A. Pal, Lai Kai Wen, Chia Yao Jun, I. Jeon, Y. Matsuo, S. Manzhos*: Comparative Density Functional Theory – Density Functional Tight Binding Study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on bandstructure, charge transport and optical properties, Phys. Chem. Chem. Phys., 19, 28330-28343 (2017)

127. D. Koch, V. Kulish, S. Manzhos*: A first-principles study of the potassium insertion in crystalline vanadium oxide phases as possible potassium-ion battery cathode materials, MRS Commun., 7, 819-825 (2017), invited article

126. H. Padhy, Y. Chen, J. Lüder, S. R. Gajella, S. Manzhos*, Palani Balaya*: Charge and discharge processes and sodium storage in disodium pyridine-2,5-dicarboxylate anode – insights from experiments and theory, Adv. Energy Mater., 8, 1701572 (2018), DOI: 10.1002/aenm.201701572

125. R. Momen , A. Azizi, L. Wang, Y. Ping, T. Xu, S. R. Kirk*, W. Li, S. Manzhos, S. Jenkins*: Exploration of the Forbidden Regions of the Ramachandran Plot (ϕ-ψ) with QTAIM, Phys. Chem. Chem. Phys., 19, 26423-26434 (2017)

124. N. Valsange, F. L. Wong, C. S. Lee, V. A. L. Roy, S. Manzhos, K. Feron, P. Sonar*, P. P. Wadgaonkar*: A new pyrene cored small organic molecule with a flexible alkyl spacer: a potential solution processable blue emitter with bright photoluminescence, New J. Chem., 41, 11383-11390 (2017)

123. D. Koch, S. Manzhos*: Addition to “On the charge state of titanium in titanium dioxide”, J. Phys. Chem. Lett., 8, 3945-3946 (2017)

122. R. Momen, A. Azizi, L. Wang, P. Yang, T. Xu, S. R. Kirk*, W. Li, S. Manzhos, S. Jenkins*: The role of weak interactions in characterizing peptide folding preferences using a QTAIM interpretation of the Ramachandran plot (ϕ-ψ), Int. J. Quantum Chem., 118, e25456 (2018)

121. J. Lueder, F. Legrain, Y. Chen, S. Manzhos*: Doping of active electrode materials for electrochemical batteries: an electronic structure perspective, MRS Commun., 7, 523-540 (2017), invited Prospective

120. V. Kulish, D. Koch. S. Manzhos*: Ab initio study of Li, Mg and Al insertion into rutile VO2: Fast diffusion and enhanced voltages for multivalent batteries, Phys. Chem. Chem. Phys., 19, 22538-22545 (2017)

119. H. D. Pham, H. Hu, K. Feron, S. Manzhos, H. Wang, Y. M. Lam, P. Sonar*: Thienylvinylenethienyl and naphthalene core substituted with triphenylamines – highly efficient hole transporting materials and their comparative study for inverted perovskite solar cells, Solar RRL, 1, 201700105 (2017), journal cover

118. H. D. Pham, Z. Wu, K. Ono, S. Manzhos, K. Feron, N. Motta, Y. Qi*, P. Sonar*: Low cost alternative high performance hole transport material for perovskite solar cells and its comparative study with conventional SPIRO-OMeTAD, Adv. Electronic Mater., 3, 1700139 (2017)

117. V. Kulish, W. Liu, S. Manzhos*: A model for estimating chemical potentials in ternary semiconductor compounds: the case of InGaAs, MRS Adv., (2017) DOI: 10.1557/adv.2017.356

116. B. Wanga, P. Sonar*, S. Manzhos, H. Haick*: Diketopyrrolopyrrole copolymers based chemical sensors for the detection and discrimination of volatile organic compounds., Sens. Actuator B-Chem., 251, 49-56 (2017)

115. T. T. Do, H. D. Pham, S. Manzhos, J. M. Bell, P. Sonar*: Molecular engineering strategy for high efficiency fullerene-free organic solar cells using conjugated 1,8-naphthalimide and fluorenone building blocks, ACS Appl. Mater. Interfaces, 9, 16967–16976 (2017)

114. Y. Chen, J. Lueder, S. Manzhos*: 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, MRS Adv., (2017) DOI: 10.1557/adv.2017.323

113. J. Lueder, M. H. Cheow, S. Manzhos*: Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective, Phys. Chem. Chem. Phys., 19, 13195-13209 (2017)

112. P. Sonar*, S. Ponnappa, S. Armugam, S. Manzhos, H. Spratt, A. OMullane, J. Macleod: Investigation of thiophene flanked diketopyrrolopyrrole monomers with straight and branched alkyl chains and their electropolymerization study, J. Mater. Res., 32, 2707-2718 (2017)

111. D. Koch, S. Manzhos*: On the charge state of titanium in titanium dioxide, J. Phys. Chem. Lett., 8, 1593-1598 (2017), highlighted by C&EN news

110. V. Kulish, S. Manzhos*: Comparison of Li, Na, Mg and Al-ion insertion in vanadium pentoxides and vanadium dioxides, RSC Adv., 7, 18643 (2017)

109. T. T. Do, K. Rundel, Q. Gu, E. Gann, S. Manzhos, K. Feron, J. Bell, C. McNeill, P. Sonar*: 9-fluorenone and 9,10-anthraquinone potential fused aromatic building blocks to synthesize electron acceptors for organic solar cells, New J. Chem., 41, 2899-2909 (2017), journal cover

108. S. Song*, M. Kotobuki, Y. Chen, S. Manzhos, C. Xu, N. Hu, L. Lu: Na-rich layered Na2Ti1-xCrxO3-x/2 (x=0, 0.06): Na-ion battery cathode materials with high capacity and long cycle life, Sci. Rep., 7, 373(2017)

107. S. Arabnejad, K. Yamashita, S. Manzhos*: Defects in crystalline PVDF: a Density Functional Theory – Density Functional Tight Binding study, Phys. Chem. Chem. Phys., 19, 7560-7567 (2017)

106. V. V. Kulish, D. Koch, S. Manzhos*: Aluminium and magnesium insertion in sulfur-based spinels: a first-principles study, Phys. Chem. Chem. Phys., 19, 6076-6081 (2017)

105. P. Sonar*, S. Ponnappa, S. Armugam, H. Spratt, S. Manzhos, A. OMullane, G. Ayoko: A comparative study of electrochemical, optical properties and electropolymerization behaviour of thiophene and furan substituted diketopyrrolopyrrole, J. Mater. Res., 32, 810-821 (2017)

104. F. Legrain, S. Manzhos*: A first-principles comparative study of lithium, sodium, and magnesium storage in pure and gallium-doped germanium: competition between interstitial and substitutional sites, J. Chem. Phys., 146, 034706 (2017)

103. W. Liu, Mahasin Alam Sk, S. Manzhos*, I. Martin-Bragado*, F. Benistant, S. A. Cheong: Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study, Acta Materialia, 125, 455-464 (2017)

102. E. Castro, G. Avila*, S. Manzhos*, J. Agarwal, H. F. Schaefer III, T. Carrington*: Applying a Smolyak collocation method to Cl2CO, Mol. Phys., 115, 1775-1785 (2017)

101. S. Manzhos*, T. Carrington*: Using an internal coordinate basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with Gaussian basis functions and rectangular collocation, J. Chem. Phys., 145, 224110 (2016)

100. Y. Chen, S. Manzhos*: Voltage and capacity control of polyaniline based organic cathodes: an ab initio study, J. Power Sources, 336, 126-131 (2016)

99. P. Sonar*, J. Chang, J. H. Kim, K.-H. Ong, E. Gann, S. Manzhos, J. Wu, C. McNeill: High mobility ambipolar organic thin film transistor processed from a non-chlorinated solvent, ACS Appl. Mater. Interfaces, 8(37), 24325–24330 (2016)

98. S. Manzhos*, K. Kotsis: Computational study of interfacial charge transfer complexes of 2-anthroic acid adsorbed on a titania nanocluster for direct injection solar cells, Chem. Phys. Lett., 660, 69-75 (2016)

97. Sk Mahasin Alam, Y. Chen, S. Manzhos*: Orbital order switching in molecular calculations using GGA functionals: qualitative errors in materials modeling for electrochemical power sources and how to fix them, Chem. Phys. Lett., 659, 270-276 (2016)

96. S. Arabnejad, S. Manzhos*, V. P. W. Shim: Molecular dynamics study of the effect of surface treatment on the mode I debonding of interface between silica and nylon6, MRS Adv., (2016) DOI: 10.1557/adv.2016.530

95. W. Li, K. Kotsis, S. Manzhos*: Comparative Density Functional Theory and Density Functional Tight Binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2, Phys. Chem. Chem. Phys., 18, 19902-19917 (2016)

94. F. Legrain, K. Kotsis, S. Manzhos*: Mg and K insertion in glassy amorphous carbon vs graphite as potential anode materials: an ab initio study, MRS Adv., (2016) DOI: 10.1557/adv.2016.507

93. Sk Mahasin Alam, S. Manzhos*: Sodium interaction with disodium terephthalate molecule: an ab initio study, MRS Adv., (2016) DOI: 10.1557/adv.2016.452

92. Sk Mahasin Alam, S. Manzhos*: Exploring the sodium storage mechanism in disodium terephthalate as anode for organic battery using density-functional theory calculations, J. Power Sources, 324, 572-581  (2016)

91. F. Legrain, S. Manzhos*: Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations, AIP Adv., 6, 045116 (2016)

90. S, Manzhos*, K. Kotsis: Adsorption and light absorption properties of 2-anthroic acid on titania: a Density Functional Theory – Time-Dependent Density Functional Theory study, MRS Adv. (2016) DOI: 10.1557/adv.2016.242

89. H. Tan, W. Luo, L. Wei, B. Chen, W. Li, L. Xiao*, S. Manzhos*, Z. Liu*, S. Liang: Quantifying the distribution of the stoichiometric composition of anti-cancer peptide Lycosin-I on lipid membrane with single molecule spectroscopy, J. Phys. Chem. B, 120, 3081-3088 (2016)

88. Y. Chen, S. Manzhos*: Comparative computational study of lithium and sodium insertion in van der Waals and covalent tetracyanoethylene (TCNE) -based crystals as promising materials for organic lithium and sodium ion batteries, Phys. Chem. Chem. Phys., 18, 8874-8880 (2016)

87. J. K. Salunke, F. L. Wong, K. Feron, S. Manzhos, M. F. Lo, D. Shinde, A. Patil, C. S. Lee, V. A. L. Roy, P. Sonar*, P. P. Wadgaonkar: Phenothiazine and carbazole substituted pyrene based electroluminescent organic semiconductors for OLED devices, J. Mater. Chem. C, 4, 1009-1018 (2016)

86. Y. Chen, S. Manzhos*: A computational study of lithium interaction with tetracyanoethylene (TCNE) and tetracyaniquinodimethane (TCNQ) molecules, Phys. Chem. Chem. Phys., 18, 1470-1477 (2016)

85. F. Legrain, O. I. Malyi, C. Persson, S. Manzhos*: Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: an ab initio study including phonon contributions, J. Chem. Phys., 143, 204701 (2015)

84. S. Manzhos*: Comparative Density Functional Theory and Density Functional Tight Binding study of 2-anthroic acid on TiO2, Chem. Phys. Lett., 643, 16-20 (2016)

83. N. Capel, D. Bharania, S. Manzhos*: A comparative Density Functional Theory and Density Functional Tight Binding study of phases of nitrogen including a high energy density material N8, Computation, 3(4), 574-585 (2015)

82. S. Arabnejad, S. Manzhos*: Defects in alpha and gamma crystalline nylon6: a computational study, AIP Adv., 5, 107123 (2015)

81. S. Manzhos*, T. Carrington, L. Laverdure, N. Mosey: Computing the anharmonic vibrational spectrum of UF6 in 15 dimensions with an optimized basis set and rectangular collocation, J. Phys. Chem A, 119(36), 9557-9567 (2015). Invited article for the special issue “Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters: Theory, Experiment, and Applications”.

80. F. Legrain, J. Sottmann, K. Kotsis, S. Gorantla, S. Sartori, S. Manzhos*: Amorphous (glassy) carbon a promising material for sodium ion battery anodes: a combined first principles and experimental study, J. Phys. Chem. C 119(24), 13496–13501 (2015)

79. Y. Chen, S. Manzhos*: Li and Na Storage on TCNE: A Computational Study, In Proceedings of the 14th Asian Conference on Solid State Ionics (ACSSI 2014), Eds. S. Adams and J. Kawamura, Research Publishing, Singapore, 2015, pp. 374-380, doi: 10.3850/978-981-09-1137-9_197

78. F. Legrain, O. I. Malyi, S. Manzhos*: Comparative ab Initio Study of Lithium Storage in Amorphous and Crystalline TiO2, In Proceedings of the 14th Asian Conference on Solid State Ionics (ACSSI 2014), Eds. S. Adams and J. Kawamura, Research Publishing, Singapore, 2015, pp. 85-92, doi: 10.3850/978-981-09-1137-9_054

77. Y. Chen, S. Manzhos*: Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: a computational study, Mater. Chem. Phys., 156, 180-187 (2015)

76. S. Manzhos*, G. Giorgi, K. Yamashita: A Density Functional Tight Binding study of acetic acid adsorption on crystalline and amorphous surfaces of titania, Molecules, 20, 3371-3388 (2015)

75. W. H. Tu, Y. Y. Tan, O. Rege, S. Manzhos*: Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit, J. Mol. Model., 21, 67 (2015)

74. M. Majumder, S. E. Hegger, R. Dawes, S. Manzhos, X.-G. Wang, T. Carrington* Jr., J. Li, H. Guo: Explicitly-correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations, Mol. Phys., 113(13-14), 1823-1833 (2015). Invited article for the Special Issue in Honour of Nicholas C. Handy.

73. O. I. Malyi*, K. Sopiha, V. Kulish, T. L. Tan, S. Manzhos*, C. Persson: A computational study of Na behavior on graphene, Appl. Surf. Sci., 333, 235-243 (2015)

72. F. Legrain, S. Manzhos*: Highly accurate local pseudopotentials of Li, Na, and Mg for Orbital Free Density Functional Theory, Chem. Phys. Lett., 622, 99-103 (2015)

71. F. Legrain, O. I. Malyi, S. Manzhos*: Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: a comparative first-principles study, J. Power Sources, 278, 197-202 (2015)

70. S. Arabnejad, S. Manzhos*, C. He, V. P. W. Shim: Shear-induced conformation change in α-crystalline Nylon6, Appl. Phys. Lett., 105, 221910 (2014)

69. Y.-W. Koh, K. Westerman, S. Manzhos*: A computational study of adsorption and vibrations of UF6 on graphene derivatives: conditions for 2D enrichment, Carbon, 81, 800-806 (2015)

68. F. Legrain, S. Manzhos*: Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: a first-principles study, J. Power Sources, 274, 65-70 (2015)

67. S. Manzhos*, R. Dawes, T. Carrington*: Neural network based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces, Int. J. Quantum Chem., 115(16), 1012-1020 (2015). Invited review for the special issue “Machine Learning and Quantum Mechanics”.

66. Y.  Chen, S. Manzhos*: Li Storage on TCNE and TCNE-(doped)-graphene complexes: a computational study, MRS Proc., 1679 (2014) DOI: 10.1557/opl.2014.849

65. F. Legrain, O. I. Malyi, S. Manzhos*: A comparative computational study of Li, Na, and Mg insertion in α-Sn, MRS Proc., 1678 (2014) DOI: 10.1557/opl.2014.743

64. W.-H. Tu, Y.-Y. Tan, S. Manzhos*: Achieving improved solar absorbance of small organic dyes featuring quinoidized five-membered heterocycles, MRS Proc., 1667 (2014) DOI: 10.1557/opl.2014.736

63. Y.-W.Koh, K. Westerman, S. Manzhos*: Adsorption of UF6 on graphene derivatives: a computational study of conditions for 2D enrichment, MRS Proc., 1683 (2014) DOI: 10.1557/opl.2014.481

62. F. Legrain, O. Malyi, S. Manzhos*: Comparative computational study of the energetics of Li, Na, and Mg storage in amorphous and crystalline silicon, Comput. Mater. Sci., 94, 214-217 (2014)

61. T.-L. Tan, O. Malyi, S. Manzhos*: A comparative computational study of the diffusion of Na and Li Atoms in Sn(111) nanosheets, Solid State Ionics, 268, 273-276 (2014)

60. S. Manzhos*: Reflections of a computer poet on American social dynamics (or how this makes sense), Advances in Literary Study, 2(2), 47-57 (2014)

59. P. Sonar*, T. J. Ha, Y. Seong, S. Yeh, C. T. Chen, S. Manzhos, A. Dodabalapur*: A study of diphenylfumaronitrile and furan-substituted diketopyrrolopyrrole alternating copolymer and its thin-film transistors, Macromol. Chem. Phys., 215(8), 725-732 (2014)

58. V. V. Kulish*, O. I. Malyi, M.-F. Ng, Z. Chen, S. Manzhos*, P. Wu*: Controlling Na diffusion by rational design of Si-based layered architectures, Phys. Chem. Chem. Phys., 16(9), 4260-4267 (2014)

57. Y. Y. Tan, W. H. Tu, S. Manzhos*: Computational design of small organic dyes with strong visible absorption by controlled quinoidization of the thiophene unit, Chem. Phys. Lett., 593, 14-19 (2014)

56. F. Legrain, O. I. Malyi, S. Manzhos*: Comparative computational study of the diffusion of Li, Na, and Mg in silicon including the effect of vibrations, Solid State Ionics, 253, 157-163 (2013)

55. A. Carvalho, M. J. Rayson, P. R. Briddon, S. Manzhos*: Effect of the adsorption of ethylene carbonate on Si surfaces on the Li insertion behavior, Chem. Phys. Lett., 585, 157-161 (2013)

54. P. Sonar*, S. P. Singh, E. L. Williams, S. Manzhos, A. Dodabalapur*: A benzothiadiazole end capped donor-acceptor based small molecule for organic electronics, Phys. Chem. Chem. Phys., 15(40), 17064-17069 (2013)

53. F. Legrain, O. I. Malyi, T. L. Tan, S. Manzhos*: Computational study of Mg insertion into amorphous silicon: advantageous energetics over crystalline silicon for Mg storage, MRS Proc. 1540 (2013) DOI: 10.1557/opl.2013.1036

52. S. Manzhos*, M. Chan, T. Carrington: Favorable dimensionality scaling of rectangular collocation with adaptable basis functions up to 7 dimensions, J. Chem. Phys. 139(5), 051101 (2013) Top 20 Most Read in August 2013

51. S. Manzhos*: On the choice of the discount rate and the role of financial variables and physical parameters in estimating the levelized cost of energy, International Journal of Financial Studies, 1(3), 54-61 (2013)

50. Y. W. Koh, S. Manzhos*: Curvature drastically changes diffusion properties of Li and Na on graphene, MRS Commun., 3, 171-175 (2013) Highlighted by Materials360

49. S. Manzhos*, G. Giorgi: Bridging the fields of solar cell and battery research to develop high-performance anodes for photoelectrochemical cells and metal ion batteries, Challenges, 4(1), 116-135 (2013)

48. T. L. Tan, O. I. Malyi, F. Legrain, S. Manzhos*: Role of inter-dopant interactions on the diffusion of Li and Na atoms in bulk Si anodes, MRS Proc. 1541 (2013), DOI: 10.1557/opl.2013.756

47. O. I. Malyi*, T. L. Tan, S. Manzhos*: A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets, Nano Energy, 2(6), 1149-1157 (2013)

46. S. Manzhos*: Effects of nuclear vibrations on the energetics of polythiophene: quantized energy molecular dynamics, Aust. J. Chem., 66(9), 1021-1028 (2013)

45. S. Manzhos*, H. Segawa, K. Yamashita: Effect of isotopic substitution on elementary processes in dye-sensitized solar cells: deuterated amino-phenyl acid dyes on TiO2, Computation, 1(1), 1-15 (2013). Feature article.

44. M. Chan, T. Carrington, S. Manzhos*: Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells, Phys. Chem. Chem. Phys., 15(25), 10028-10034 (2013). Invited article for the special issue “Spectroscopy and dynamics of medium-sized molecules and clusters”.

43. O. I. Malyi*, T. L. Tan, S. Manzhos*: In search of high performance anode materials for Mg batteries: computational studies of Mg in Ge, Si, and Sn, J. Power Sources 233, 341-345 (2013)

42. S. Manzhos*: Computational design of new organics dyes with improved solar absorbance for dye-sensitized solar cells, MRS Commun. 3(1), 37-39 (2013)

41. O. I. Malyi*, T. L. Tan, S. Manzhos*: A comparative computational study of structures, diffusion, and dopant interactions between Li and Na insertion into Si, Appl. Phys. Express 6(2), 027301 (2013)

40. S. Manzhos*, H. Segawa, K. Yamashita: Effect of nuclear vibrations, temperature, co-adsorbed water, and dye orientation on light absorption, charge injection and recombination conditions in organic dyes on TiO2, Phys. Chem. Chem. Phys. 15(4), 1141-1147 (2013)

39. M. Chan, K. Yamashita, T. Carrington, S. Manzhos*: Towards accurate spectroscopic identification of species at catalytic surfaces: anharmonic vibrations of formate on AuPt, MRS Proceedings 1484 (2012), DOI: 10.1557/opl.2012.1623

38. S. Manzhos*, M. Komatsu, J. Nakazaki, H. Segawa, K. Yamashita: Theoretical analysis of the solvatochromism of organic dyes differing by the conjugation sequence, J. Photonics Energy 2, 028001 (2012)

37. S. Manzhos*, H. Segawa, K. Yamashita*: Effect of nuclear vibrations, temperature, and orientation on injection and recombination conditions in amino-phenyl acid dyes on TiO2, Proc. SPIE 8438, 843814 (2012)

36. M. Chan, S. Manzhos*, T. Carrington, K. Yamashita: Parameterized bases for calculating vibrational spectra directly from ab initio data using rectangular collocation. J. Chem. Theory Comput., 8(6), 2053-2061 (2012)

35. S. Manzhos*, J. Nakazaki, H. Segawa, K. Yamashita*: Theoretical analysis of the absorption spectra of organic dyes differing by the conjugation sequence: illusion of negative solvatochromism, Proc. SPIE 8435, 84351K (2012)

34. S. Manzhos*, J. Fujisawa, H. Segawa, K. Yamashita: Isotopic substitution as a strategy to control non-adiabatic dynamics in photoelectrochemical cells: surface complexes between TiO2 and dicyanomethylene compounds, Jpn. J. Appl. Phys., 51(10), 10NE03 (2012)

33. S. Manzhos*, H. Segawa, K. Yamashita: 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, Chem. Phys. Lett., 527, 51-56 (2012)

32. S. Manzhos*, H. Segawa, K. Yamashita*: The effect of ligand substitution and water co-adsorption on the adsorption dynamics and energy level matching of amino-phenyl acid dyes on TiO2, Phys. Chem. Chem. Phys., 14(5), 1749-1755 (2012)

31. S. Manzhos*, R. Jono, K. Yamashita*, J. Fujisawa, M. Nagata, H. Segawa: Study of interfacial charge transfer bands and electron recombination in the surface complexes of TCNE, TCNQ, and TCNAQ with TiO2, J. Phys. Chem. C 115 (43), 21487–21493 (2011)

30. S. Manzhos*, M. Komatsu, J. Nakazaki, H. Segawa, K. Yamashita*: 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, Proc. SPIE 8109, 810908 (2011), invited article

29. S. Manzhos*, T. Carrington*, K. Yamashita*: Non-spectral methods for solving the Schroedinger equation for electronic and vibrational problems, J. Phys. Chem. Lett., invited Perspective, 2(17), 2193-2199 (2011)

28. S. Manzhos*, K. Yamashita: Dynamics on ab-initio potential energy surfaces for predictions of reactivity: a general method. In Advances in Applied Surface Engineering (eds. S. Kumar Thakur and R. Gopal Krishnan), Research Publishing Services, Singapore, 2011

27. S. Manzhos*, K. Yamashita, T. Carrington*: On the advantages of a rectangular matrix collocation equation for computing vibrational spectra from small basis sets, Chem. Phys. Lett. 511(4-6), 434-439 (2011)

26. S. Manzhos, T. Carrington, K.  Yamashita: Solving the vibrational Schrödinger equation without a potential energy surface using a combined neural network collocation approach. In Computer Physics, pp.237-266, Nova Publishers, 2011

25. S. Manzhos*, H. Segawa, K. Yamashita*: A model for recombination in Type II dye-sensitized solar cells: catechol-thiophene dyes, Chem. Phys. Lett., 504(4-6), 230-235 (2011)

24. S. Manzhos*, T. Carrington, K.  Yamashita: Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method: H2O on Pt(111), Surf. Sci., 605(5-6), 616-622 (2011)

23. S. Manzhos*, H. Segawa, K. Yamashita: Derivative coupling constants of NK1, NK7 dyes and their relation to excited state dynamics in solar cell applications, Chem. Phys. Lett., 501(4-6), 580-586 (2011)

22. S. Manzhos*, K. Yamashita*, T. Carrington*: Extracting functional dependence from sparse data using dimensionality reduction: Application to potential energy surface construction. In Coping with Complexity: Model Reduction and Data Analysis, series Lecture Notes in Computational Science and Engineering, vol. 75, pp. 133-149, Springer Verlag, 2011

21. S. Manzhos*, K. Nakai, K. Yamashita: Three-body interactions in clusters CO-(pH2)n, Chem. Phys. Lett. 493(4-6), 229-233 (2010)

20. S. Manzhos*, K. Yamashita: A model for the dissociative adsorption of N2O on Cu(100) using a continuous potential energy surface, Surf. Sci. 604(5-6), 555-561 (2010)

19. S. Manzhos*, K. Yamashita*, T. Carrington*: Fitting sparse multidimensional data with low-dimensional terms, Comput. Phys. Comm., 180(10), 2002-2012 (2009)

18. S. Manzhos*, K. Yamashita*, T. Carrington*: Using a neural network based method to solve the vibrational Schrödinger equation for H2O, Chem. Phys. Lett., 474(1-3), 217-221 (2009)

17. S. Manzhos, T. Carrington*: An improved neural network method for solving the Schrödinger equation, Can. J. Chem., invited article for Tom Ziegler special issue, 87(7), 864-871 (2009)

16. S. Manzhos*, T. Carrington*: Using neural networks, optimized coordinates and high dimensional model representations to obtain a vinyl bromide potential surface, J. Chem. Phys. 129(22), 224104 (2008)

15. S. Manzhos*, T. Carrington*: Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions, J. Chem. Phys. 127(1), 014103 (2007)

14. S. Manzhos*, T. Carrington*: Using neural networks to represent potential surfaces as sums of products, J. Chem. Phys. 125(19), 194105 (2006)

13. S. Manzhos*, T. Carrington*: A Random-Sampling High Dimensional Model Representation neural network for building potential energy surfaces, J. Chem. Phys. 125(8), 084109 (2006)

12. S. Manzhos, X.-G. Wang, R. Dawes, and T. Carrington*: A nested molecule-independent neural network approach for high-quality potential fits, J. Phys. Chem. A, invited article for special issue “John C. Light Festschrift” 110(16), 5295 – 5304 (2006).

11. S. Manzhos, J. Underwood*, C. Romanescu, and H.-P. Loock: 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, J. Chem. Phys., 121(23), 11802-11809 (2004).

10. S. Manzhos, H.-P. Loock*: Photofragment image analysis via pattern recognition, Rev. Sci. Instrum., 75(7), 2435-2445 (2004)

9. S. Manzhos*: Possibilities of signal masking using chaotic synchronisation of modified Rossler oscillators, Bulletin of Kharkov National University, No. 622, 73-81 (2004, in Russian)

8. M. Jakubinek, Z. Tong, S. Manzhos, Hans-Peter Loock*: Configuration of ring-down spectrometers for maximum sensitivity, Can. J. Chem., 82(6), 873-879 (2004)

7. C. Romanescu, S. Manzhos, D. Boldovsky, J. Clarke, and H.-P. Loock*: Superexcited state reconstruction of HCl using photoelectron and photoion imaging, J. Chem. Phys., 120(2), 767-777 (2004)

6. S. Manzhos, H.-P. Loock*: Photofragment image analysis using the Onion-Peeling algorithm. Comp. Phys. Com., 154(1), 76-87 (2003)

5. R. J. Le Roy*, G. T. Kraemer, and S. Manzhos: 1 potential, 2 potentials, 3 potentials – 4: untangling the UV photodissociation spectra of HI and DI, J. Chem. Phys., 117(20), 9353 -9369(2002).

4. S. Manzhos, H.-P. Loock*, B. L. G. Bakker, and D. H. Parker: Photodissociation of hydrogen iodide in the A-band region 272 nm – 288 nm, J. Chem. Phys., 117(20), 9347-9352 (2002).

3. S. Manzhos, K. Schünemann, S. Sosnitsky, and D. Vavriv*: Clinotron: A promising source for THz regions. Radio Physics and Radio Astronomy, 5(3), 265-273 (2000).

2. S. Manzhos, K. Schünemann, and D. Vavriv:: Plasma frequency reduction coefficients for an electron beam scattering on metallic surfaces. Radio Physics and Radio Astronomy, 4(1), 5-12 (1999).

1. S. V. Manzhos*: Synchronization of Modified Rossler Oscillators in a Chaotic Regime for Hidden Information Transmission, Telecommunications and Radio Engineering 53(4-5), 61-67 (1999) (Original: S. Manzhos: Chaotic synchronization of modified Rossler oscillators for secure communications, Bulletin of Kharkov National University, Radiophysics series, 101 (1999), in Russian).