Sergei Manzhos                

Assistant Professor

Department of Mechanical Engineering

National University of Singapore                         


Block EA #07-08, 9 Engineering Dr 1

Singapore 117576

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  1. Current position and research project
  2. University education (click here for a list of university courses taken)
  3. Areas of expertise
  4. Previous experience
  5. Publications (click here to see the list of publications on a separate page with links to full text. Click here to read about and obtain the codes of neural network programs)
  6. Invited talks and seminars
  7. Conference presentations (click here to see the list of talks on a separate page with links to full text)
  8. Scholarships, awards, and grants
  9. Learned society & editorial board memberships, service to the academic community, languages


1. CURRENT POSITION AND RESEARCH PROJECT

Assistant Professor,

Department of Mechanical Engineering, National University of Singapore

 

Projects:
  • Theoretical modeling of processes in photoelectrochemical solar cells, specifically focusing on computational dyes design and non-adiabatic processes and effects due to nuclear dynamics

  • Computational modeling of metal-ion batteries with the focus on electrode materials for post-Li (Na, Mg) batteries and organic batteries

  • Large scale ab initio materials simulations based on orbital-free density functional theory and density functional tight binding, including method development in these

  • Modeling of molecule-surface interactions
  • Quantum dynamics including method development to compute anharmonic vibrational spectra and multivariate potential energy surfaces

2. UNIVERSITY EDUCATION


Ph.D. – Queen’s University, 2005

M.Sc. – Kharkov State University, 1999


Details:


May 2000 – December 2004

Graduate Student in Chemistry Dept., Queen’s University, Kingston, ON, Canada, K7L 3N6. Research group of

Prof. Hans-Peter Loock,

(613) 533 2621

email

Ph.D. thesis “Excited state characterisation of hydrogen halides using velocity map imaging


September 1994 – July 1999

Department of Radio Physics, Kharkov State University, 4, Svobody Sq., Kharkov, 61001, Ukraine

Master’s Diploma with Honours in Radio Physics and Electronics; satellite diploma (a “minor”) in Teaching.

Thesis “Chaotic synchronization of modified Roessler oscillators for secure communications” 


3. AREAS OF EXPERTISE


  • RESEARCH (numbers refer to publications in the publications list below)
    Orbital-free Density Functional Theory (72)
    Photoelectrochemical solar cells (23, 25, 30-35, 37-38, 40, 42, 44-46, 49, 52, 57, 64, 75, 76, 84, 90, 98, 109, 111, 115, 118, 119, 123)

    Materials for electrochemical batteries (41, 43, 47, 48-50, 53, 55, 56, 58, 61, 62, 65, 66, 68, 71, 73, 77-80, 85, 86, 88, 92-94, 100, 104, 106, 108, 110, 111, 113, 114, 120, 121, 123, 126)
    Materials for organic and inorganic electronics (54, 59, 87, 99, 103, 105, 112, 116, 117, 124) Modeling of bio-materials (89, 95, 122, 125) Modeling of nuclear materials (63, 69, 81) Polymers (70, 82, 83, 96, 107)

Molecule-surface interactions (19, 20, 24, 28, 31, 32, 37, 39, 40, 44, 45, 52, 55, 63, 69, 76, 77, 84, 90, 95, 98)

Ab initio methods, molecular dynamics (19-21, 28, 29, 30, 32, 33, 35, 37-38, 40, 42, 45, 46, 83, 84, 91, 95, 97, 111, 123)

Molecular potential energy surface reconstruction (5-7, 12, 14-16, 19-22, 28, 67, 74, 102)

Computational vibrational spectroscopy (17, 18, 24, 26, 27, 29, 36, 39, 44, 52, 74, 81, 101, 102)

Non-adiabatic processes, electron-phonon coupling (23, 25, 31, 34)

Photodissociation dynamics (5-7, 11)

Molecular algebra (11)

Neural Networks (12-22, 28, 67, 74)

Energy economics (51)

Multidimensional data analysis and approximation / interpolation (12-16,19-22, 28, 67, 74)

Image processing / pattern recognition / feature extraction (4, 10)

Modelling of (chaotic) dynamical systems, their use for secure communications (1, 9)

Modeling of nonlinear processes in electrodynamics (2, 3)


  • EDUCATION & HQP TRAINING

  • A “minor” diploma in teaching from Kharkov State University (1999).
  • Queen’s University Faculty of Arts and Science Curriculum Committee Member in 2003-2004.
  • Teaching Assistant at Chemistry Dept., Queen’s Univ. in 2000-2004 teaching physical chemistry and spectroscopy , laboratories and tutorials, (2nd and 3rd year) as well as laboratories in general chemistry (1st year).
  • In 2004, received “Din Lal TA Award in Chemistry for Excellence in Teaching” based, in particular, on student evaluations.
  • In 2009-2010, taught a quantum chemistry course as well as tutorials for a graduate course in computational chemistry at the Dept. of Chemical System Engineering at the University of Tokyo.
  • Supervision of 4th year graduation projects at the Dept. of Chemical System Engineering at the University of Tokyo in 2008 - 2010.
  • Supervision of visiting graduate students’ projects at the Dept. of Chemical System Engineering at the University of Tokyo in 2009 - 2012.
  • Supervision of graduate and postdoctoral projects at the Dept. of Mechanical Engineering at the National University of Singapore since 2012.
  • Current courses: ME5516 (Emerging Energy Conversion and Storage Technologies), ME4256 (Functional Materials and Devices)
  • Past courses: ME6508 (Atomistic Simulations of Materials), ME4251 (Thermal Engineering of Materials)

  • PROGRAMMING AND OTHER COMPUTER SKILLS

  • Electronic structure packages (DFT and orbital-free DFT) Gaussian, GaussView, SIESTA, VASP, CPMD, DFTB+, Quantum Espresso, FHI-AIMS, PROFESS.
  • Molecular dynamics packages VMD, NAMD, GULP
  • Delphi, Visual Basic, MatLab, Maple, Fortran, NI Component Works, SDL Suite, IPL for scientific and engineering purposes since 1999, including image analysis, pattern recognition, and function approximation software distributed in the scientific community (4, 10, 19).
  • Experience with Open CV, Clipper, and Prolog languages.
  • Good knowledge of office and data analysis tools such as Excel, Origin, Word, TeX, etc.

  • EXPERIENCE WITH EQUIPMENT

Dye, Excimer, and Nd:YAG lasers (visible / UV)

Time-of-flight mass spectrometers

Molecular beam valves, ion optics

Turbo, Diffusion, and Rotary pumps

High-voltage power-supplies / pulsers / delay generators


4. PREVIOUS POSTS

June 2010 - May 2012

Assistant Professor,

Research Center for Advanced Science and Technology (RCAST), laboratory of Prof. Hiroshi Segawa. The University of Tokyo, 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan 


Project:


  • Theoretical modeling of processes in photoelectrochemical solar cells, specifically focusing on non-adiabatic processes leading to reduced efficiency

April 2008 – May 2010

Assistant Professor,

Laboratory of Computational Molecular Engineering of Prof. Koichi Yamashita, Dept. of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656


Project:

·  Theoretical modeling of reactions at surfaces using continuous potential energy surfaces (PES) of high dimensionality as wells as direct dynamics. Development of algorithms to build PESs for molecular and reactive systems from sparse ab initio data using neural networks and dimensionality reduction techniques.

·  Development of alternative eigensolvers to compute vibrational energy levels from extremely small basis sets. Application to vibrational spectroscopy of molecule-surface/particle complexes.

 

January 2005 - March 2008

Postdoctoral fellow

Research group of Prof. Tucker Carrington, Jr., Chemistry Dept., Université de Montréal, Montréal, QC, Canada H3C 3J7; now at Dept. of chemistry, Queen’s University, Kingston, ON, Canada, K7L 3N6


           Project


  • Using Neural Networks and High-dimensional Model Representations to develop novel techniques for fitting and reconstruction of molecular potential energy surfaces of high dimensionality.
  • Developing alternative eigensolvers by combining methods of linear algebra and representations with lower-dimensional functions.

May 2000 – December 2004

Graduate Student (M.Sc. student May 2000-December 2001, Ph.D. student January 2002-December 2004)

Research Group of Prof. H.-P. Loock, Chemistry Dept., Queen’s University, Kingston, ON, Canada, K7L 3N6


Ph.D. thesis “Excited state characterisation of hydrogen halides using velocity map imaging

           Main Areas of Study:

Photodissociation dynamics, reconstruction of potential energy surfaces, vector correlations, photofragment image processing and analysis, pattern recognition, feature extraction.

           Techniques:

Photofragment ion imaging and image processing, time-of-flight spectrometry, molecular and pulsed laser techniques, computer simulation, quantum and semi-classical analysis.


 September 1998 - May 2000

Electronics Engineer

Research Group of Prof. D. M. Vavriv, Dept. of Microwave Electronics, Institute Of Radio Astronomy of National Academy of Sciences of Ukraine, 4, Chervonopraporna St., 61002, Kharkov, Ukraine.


Main Areas of Study:

 Chaotic synchronization and its applications to secure communications.

 Non-linear theory of microwave electronic devices, space charge effects.


Techniques:

theoretic exploration and computer simulation of chaotic dynamical systems; theory and modeling of electronic devices.

5. PUBLICATIONS

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., accepted


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., accepted


124. N. Valsange, F. L. Wong, C. S. Lee, V. A. L. Roy, S. Manzhos, K. Feron, P. Sonar*, P. P. Wadgaonkar*: A new solution processable pyrene cored small organic molecule with flexible alkyl spacer for efficient blue light emitting diodes, New J. Chem., accepted


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., accepted


121. J. Lueder, F. Legrain, Y. Chen, S. Manzhos*: Doping of active electrode materials for electrochemical batteries: an electronic structure perspective, MRS Commun., accepted, 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., 1700139 (2017) DOI: 10.1002/aelm.201700139


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 TiO2Proc. 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 TiO2Phys. 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)nChem. 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 issue87(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).


Book Review

H.-P. Loock*, S. Manzhos: Light-matter interaction: Fundamentals and applications. By Weiner and Ho, Wiley-Interscience, Int. J. Quantum Chem., 98(6), 528-529 (2004).


Editorials

S. Manzhos*: Special Issue “Molecular Engineering for Electrochemical Power Sources”, Molecules, 21(11), 1524 (2016).


S. Manzhos*, S. Schmauder, A. Koh, L. H. Poh, S. Joshi, V. Tan: Preface to the IWCMM23 special issue, Comp. Mater. Sci. 94, 1 (2014).


Other publications


18. D. Koch, S. Manzhos*: The Efficacy of Fiction or More on the Charge State of Ti in TiO2 and Formal Oxidation States. https://arxiv.org/abs/1707.06851


17. The efficacy of fiction or More on the charge State of Ti in TiO2 and formal oxidation states, http://arxiv.org/abs/1707.06851 (2017)


16. F. Legrain, S. Manzhos: Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations, http://arxiv.org/abs/1601.05528 (2016)


15. 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, http://arxiv.org/abs/1511.07649 (2015)


14. 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, http:// http://arxiv.org/abs/1510.01813 (2015)


12. F. Legrain, K. Kotsis, S. Manzhos: Amorphous carbon a promising material for sodium ion battery anodes: a first principles study, http://arxiv.org/abs/1502.00833 (2015)


11. Y. Chen, S, Manzhos: Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: a computational study, http://arxiv.org/abs/1502.03533 (2014)


10. S. Manzhos: Electrochemical batteries: where mechanics goes quantum, Engineering Research Newsletter (ERN), 02.2014


9. S. Manzhos: Review of “AgNP stability in humic solutions”, Can. Y. Sci. J. no. 1, 10 (2013)


8. S. Manzhos, T. Carrington: Representing potential energy surfaces with neural networks and high dimensional model representations, AIP Conf. Proc. 1504, 785-787 (2012)


7. S. Manzhos: Roles of discount rate, risk premium, and device performance in estimating the cost of energy for photovoltaics, http://arxiv.org/abs/1209.1903 (2012)


6. S. Manzhos, R. Jono, K. Yamashita, J. Fujisawa, M. Nagata, H. Segawa: A study of interfacial charge transfer bands and electron recombination in surface complexes of TCNE, TCNQ, and TCNAQ with TiO2. Technical digest of the 21st International Photovoltaic Science and Engineering Conference, November 28 - December 2, 2011, Fukuoka, Japan


5. S. Manzhos: Review of "Finding correlations by comparing clusters to gas levels of 2D - circulating fluidized beds", Can. Y. Sci. J. no. 3, 40 (2011)


4. T. Carrington, S. Manzhos: Some new neural network based tools for fitting potential surfaces, In Molecular Potential Energy Surfaces in Many Dimensions, Eds. M. M. Law and A. Ernesti, CCP6, Daresbury, Warrington, UK (2009)


3. S. Manzhos: Theory or practice? Can. Y. Sci. J. no. 2, 45-47 (2009)


2. S. Manzhos: Review of "Molecular ions on the edge of stability", Can. Y. Sci. J. no. 2, 21 (2009)


1. S. Manzhos: Review of "Inhibitory effects of Colicin on the growth of gastric pathogen Halicobacter Pylori", Can. Y. Sci. J. no. 1, 9 (2009)

6. INVITED TALKS AND SEMINARS

49. Potential active electrode materials for mono- vs. bi- vs. trivalent atoms: an ab initio perspective. At the Institute for Materials Chemistry and Engineering, Kyushu University, Fukuoka, Japan, September 5, 2017.


48. Doping of organic and inorganic active electrode materials for advanced electrochemical batteries: an electronic structure perspective. At the Departement de Chimie Moléculaire, Université Grenoble-Alpes, Grenoble, France, July 7, 2017.


47. Insertion of mono- vs. bi- vs. trivalent atoms in potential active electrode materials: a theoretical perspective, At the 3rd International Freiberg Conference on Electrochemical Storage Materials (ESTORM), Technische Universität Bergakademie Freiberg, Germany, June 12-14 2017.


46. A First Principles Comparative Study of Lithium, Sodium and Magnesium Storage in Pure and Gallium-Doped Germanium—Competition between Interstitial and Substitutional Sites. At the 2017 MRS Spring Meeting & Exhibit, Phoenix AZ, USA, April 17-21, 2017.


45. Ab initio study of charge transfer complexes of 2-anthroic acid and TiO2 nanoparticles for direct injection solar cells. At the 10th Internatonal Conference on Computational Physics (ICCP10), Macau, China, January 16-20, 2017.


44. Ab initio modeling and design of electrode materials for organic post-lithium batteries. At the City University of Hong Kong, Hong Kong, China, January 13, 2017.


43. Comparative Density Functional Theory and Density Functional Tight Binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2: qualitative difference between small and big molecule adsorption. At the 9th Singapore International Chemical Conference (SICC-9), Singapore, December 11-14, 2016.


42. Ab initio modeling for post-Li and organic electrochemical batteries. At the National Institute for Materials Science, Tsukuba, Ibaraki, Japan, December 14, 2016.


41. Ab initio modeling of small vs large organic molecules on oxides: comparative Density Functional and Density Functional Tight Binding studies from aminoacids to peptides. At the Freie Univesitat Berlin, Berlin, Germany, October 7, 2016.


40. High-dimensional potential energy surfaces and vibrational spectra: HMDR and dimensionality reduction and how to get rid of a PES altogether. At the Department of Chemistry, Princeton University, Princeton NJ, USA, July 27, 2016.


39. Comparative Density Functional and Density Functional Tight Binding studies of small and large organic molecules adsorbed on titania: where DFTB might fail and where it wins over the DFT parent. At the Department of Chemistry, Rutgers University, Newark NJ, USA, July 9, 2016.


38. Ab initio modeling of organic and biomolecule - oxide surfaces: qualitative difference between small and big and the good and the bad of density functional tight binding. At the Department of Chemistry, University of Montreal, Montreal QC, Canada, June 3, 2016.


37. Ab initio modeling of organic and biomolecule - oxide surfaces: qualitative difference between small and big and the good and the bad of density functional tight binding. At the National Research Council, Ottawa ON, Canada, June 1, 2016.


36. Ab initio modeling of organic and biomolecule - oxide surfaces: qualitative difference between small and big and the good and the bad of density functional tight binding. At the Department of Chemistry, University of Waterloo, Waterloo ON, Canada, May 30, 2016.


35. Ab initio modeling of organic and biomolecule - oxide surfaces: qualitative difference between small and big and the good and the bad of density functional tight binding. At the Department of Chemistry, Queen’s University, Kingston ON, Canada, May 24, 2016.


34. Large-scale density functional based methods from the perspective of computational materials science. At the Kobe workshop for material design on strongly correlated electrons in molecules and materials,  RIKEN Advanced Institute for Computational Science (AICS), Kobe, Japan, February 17-18, 2016.

Session chair.


33. Multidimensional quantum dynamics with and without a potential energy surface: Parameterized bases and anharmonic spectra in up to 15D, At the International Chemical Congress of Pacific Basin Societies (Pacifichem), Honolulu HI, USA, December 15-20, 2015.

Session chair.


32. Computational dye design for solar cells: applications and methodology issues. At the Golden Jubilee Chemistry Conference, National University of Singapore, Singapore, August 6-8, 2015.


31. Approaches for larger-scale electronic and nuclear quantum chemistry: beyond Kohn-Sham DFT & beyond potential energy surfaces, At the Centre for Materials Science and Nanotechnology (SMN), University of Oslo (UiO), Oslo, Norway, July 21, 2015.


30. Approaches for larger-scale electronic and nuclear quantum chemistry: beyond Kohn-Sham DFT & beyond potential energy surfaces, At the Scuola Normale Superiore, Pisa, Italy, July 14, 2015.


29. Computational modeling of materials for electrochemical energy conversion and storage: computational dye design and materials for Li, Na, and Mg storage. At the Centre for Materials Science and Nanotechnology (SMN), University of Oslo (UiO), Oslo, Norway, June 24, 2015.


28. First principles studies of the interaction of Li, Na, and Mg with different phases of TiO2 and with TCNE. At the Research Center for Advance Science and Technology, University of Tokyo, Tokyo, Japan, November 4, 2014.


27. Ab initio modeling of anode materials for Li, Na, and Mg ion batteries: post-Li issues, role of different phases, and computational matters. At the Freie Universität Berlin, Berlin, Germany, September 29, 2014.


26. Ab initio modeling of anode materials for Li, Na, and Mg ion batteries: post-Li issues, role of different phases, and computational matters. At the Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre (IMWF), Universität Stuttgart, Stuttgart, Germany, September 26, 2014.


25. Ab initio modeling of anode materials for Li, Na, and Mg ion batteries: post-Li issues, role of different phases, and computational matters. At the Bremen Center for Computational Materials Science, Universität Bremen, Bremen, Germany, September 25, 2014.


24. Ab initio modeling of anode materials for Li, Na, and Mg ion batteries: post-Li issues, role of different phases, and computational matters. At the Ruhr-Universität Bochum, Bochum, Germany, September 22, 2014.


23.  Search for insertion type anodes for Na and Mg ion batteries based on group IV semiconductors: amorphization, doping, and computational errors. At the 26th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC), Montreal QC, Canada, July 5-11, 2014.


22. Computational modeling and design of materials for electrochemical energy conversion and storage. At the Department of Chemistry, Queen’s University, Kingston ON, Canada, July 4, 2014.


21. Computational modeling and design of materials for electrochemical energy conversion and storage. At the Department of Chemistry and Chemical Biology, McMaster University, Hamilton ON, Canada, July 2, 2014


20. Studies of silicon and tin as insertion type anodes for post-Li batteries. At the 3rd Changsha International Workshop on Computational and Theoretical Chemistry with Materials, Hunan Normal University, Changsha, Hunan, China, June 8-10, 2014.

Session chair.


19. Modelling of Anode Materials for Post-Li Electrochemical Batteries (and more). At the Institute of Materials Research and Enginnering (IMRE), A*STAR, Singapore, December 4, 2013


18. Modeling of Anode Materials for post-Li Electrochemical Batteries. At the University of Tokyo, November 22, 2013, Tokyo, Japan.


17.  Comparative computational studies of Li, Na, and Mg storage in crystalline and amorphous phases of Si and TiO2, At the 7th Asian Conference on Electrochemical Power Sources (ACEPS-7), November 24-27, 2013, Senri Life Sciences Center, Osaka, Japan (Sergei Manzhos, Fleur Legrain, and Oleksandr Malyi). 


16. Mechanical and temperature effects on the performance of anodes in electrochemical batteries. At the 50th Annual Technical Meeting of Society of Engineering Science & ASME-AD Summer Meeting, Brown University, Providence RI, USA, July 28-31, 2013. (Sergei Manzhos, Oleksandr Malyi, Yang Wei Koh)


15. Capturing quantum effects in molecular dynamics: temperature and isotope effects on the energetics of organic solar cells. At the 2nd Changsha International Workshop on Computational and Theoretical Chemistry with Materials, Hunan Normal University, Changsha, Hunan, China, June 14-16, 2013.


14. Enabling quantum dynamics with or without potential energy surfaces by removing extra fitting. At the Workshop on Mathematical Methods in Quantum Molecular Dynamics, Banff AB, Canada, April 28 – May 3, 2013


13. How molecular and quantum dynamics help design solar cells: Anharmonic vibrations of adsorbed molecules and effects of nuclear motions on the operation of dye-sensitized solar cells. At the Freie Universitat Berlin, March 18, 2013


12. Computational approaches to the dynamics at surfaces and applications to graphene-like materials. At the Graphene Research Centre, National University of Singapore, October 17, 2012


11. Computational Modeling of Reactions at Surfaces Beyond Potential Energy Diagrams and the Harmonic Approximation. At the 2nd International Conference on Molecular and Functional Catalysis (ICMFC-2), Biopolis, Singapore, July 30-31, 2012


10. Effects of electron-phonon coupling on the performance of photoelectrochemical cells: influence of dye structural changes and of isotopic substitution. At the 1st Changsha International Workshop on Theoretical and Computational Chemistry with Materials, Hunan Normal University , Changsha, Hunan, China, June 8-9, 2012.


9. Computational modeling of molecule-surface interactions for sustainable energy schemes. At the National University of Singapore, Singapore, November 22, 2011


8. Relating dye structure to electron injection and recombination dynamics in dye-sensitized solar cells with the help of derivative coupling constants. At Queen's University, Kingston ON, Canada, June 15, 2011


7. Reconstruction of three-dimensional distributions from two-dimensional projections in photofragment imaging. At A*star, Biopolis, Singapore, October 22, 2010


6. Dynamics on ab initio potential energy surfaces for prediction of reactivity: a general method. At Asia-Pacific Interfinish 2010, Biopolis, Singapore, October 19-22, 2010


5. Perspectives for constructing ab initio potential energy surfaces in dozens of dimensions. At The 90th Annual Meeting of the Chemical Society of Japan, Osaka, Japan, March 26-29, 2010


4. Extracting functional dependence from sparse data and dimensionality reduction for potential energy surfaces. At Coping with Complexity:  Model Reduction and Data Analysis, Research Workshop in conjunction with A4A6, the 6th Conference on “Algorithms for Approximation”, Ambleside, Lake District, UK, August 31 – September 4, 2009


3. Molecule-independent and dynamics-friendly methodology to build high-dimensional potential energy surfaces: towards applications in heterogeneous catalysis. At the Leiden Institute of Chemistry, the University of Leiden, June 16, 2008


2. Reconstructing potential energy surfaces and reaction pathways. At the National Research Council of Canada, Ottawa, ON, February 19, 2008


1. Molecule-independent and dynamics-friendly methods to build high-dimensional potential energy surfaces. At the National Research Council of Canada, Ottawa, ON, November 30, 2006.

7. OTHER CONFERENCE PRESENTATIONS (latest 12 months and other than invited talks, click here for a full list; main presenter in bold)

Comparative computational study of fullerene derivatives: effects of addends, buckyball size, and crystallinity on bandstructure, charge transport, and optical properties. At the 78th JSAP Autumn Meeting, Fukuoka, Japan, September 5-9, 2017 (Amrita Pal, Lai Kai Wen, Chia Yao Jun, Sergei Manzhos, Il Jeon, Yutaka Matsuo). Talk.


The charge of titanium in titanium dioxide: Ti4+ is not a tenable concept. At the 78th JSAP Autumn Meeting, Fukuoka, Japan, September 5-9, 2017 (Daniel Koch, Sergei Manzhos). Talk.


A First-Principles Study of the Potassium Insertion in Crystalline Vanadium Oxide Phases as Possible Potassium-Ion Battery Cathode Materials. At the 78th JSAP Autumn Meeting, Fukuoka, Japan, September 5-9, 2017 (Daniel Koch, Vadym Kulish, Sergei Manzhos). Talk.


The oxidation state of titanium in titanium dioxide is +3, not +4. At the 28th International Conference on Photochemistry (ICP 2017), Strasbourg, France, July 16-21, 2017 (Daniel Koch, Sergei Manzhos). Poster.


Comparative Density Functional Theory - Density Functional Tight Binding study of fullerene derivatives: effects of addends, buckyball size, and crystallinity on properties affecting solar cell functionality. At the 28th International Conference on Photochemistry (ICP 2017), Strasbourg, France, July 16-21, 2017 (Sergei Manzhos, Amrita Pal, Chia Yao Jun, Lai Kai Wen). Poster.


On the oxidation state of titanium in titanium dioxide. At the XXIX IUPAP Conference on Computational Physics (CCP2017), Paris, France, July 9-13, 2017 (Daniel Koch, Sergei Manzhos). Talk.


Comparative Density Functional Theory - Density Functional Tight Binding study of fullerene derivatives: effects of addends, buckyball size, and crystallinity on properties affecting solar cell functionality. At the XXIX IUPAP Conference on Computational Physics (CCP2017), Paris, France, July 9-13, 2017 (Amrita Pal, Chia Yao Jun, Lai Kai Wen, Sergei Manzhos). Talk.


On the oxidation state of titanium in titanium dioxide. At the ICMAT 2017, Singapore, June 18-23, 2017 (Daniel Koch, Sergei Manzhos). Talk.

 

On comparison of Li, Na, Mg and Al-ion insertion in vanadium pentoxides and vanadium dioxides. At the ICMAT 2017, Singapore, June 18-23, 2017 (Vadym Kulish, Sergei Manzhos). Talk.

 

Aluminium and magnesium insertion in sulfide spinels: a first-principles study. At the ICMAT 2017, Singapore, June 18-23, 2017 (Vadym Kulish, Daniel Koch, Sergei Manzhos). Poster.


Voltage and capacity control of polyaniline based organic cathodes - an ab initio study. At the 2017 MRS Spring Meeting & Exhibit, Phoenix AZ, USA, April 17-21, 2017 (Yingqian Chen, Sergei Manzhos). Talk.


Comparative ab initio study of Li, Na, Mg and Al insertion in vanadium pentoxides and dioxides. At the 2017 MRS Spring Meeting & Exhibit, Phoenix AZ, USA, April 17-21, 2017 (Vadym Kulish, Sergei Manzhos). Talk.


Beryllium-doped indium gallium arsenide - an ab initio study for the explanation of anomalous dopant diffusion behavior. At the 2017 MRS Spring Meeting & Exhibit, Phoenix AZ, USA, April 17-21, 2017 (Mahasin Alam Sk, Wenyan Liu, Sergei Manzhos, Ignatio Martin-Bragado, Siew Ann Cheong). Talk.


First principles comparative study of lithium, sodium, and magnesium storage in pure and gallium-doped germanium: competition between interstitial and substitutional sites. At the 64th JSAP Spring Meeting, Yokohama, Japan, March 14-17, 2017 (Manzhos Sergei, Legrain Fleur). Talk.


Defects in crystalline PVDF: a Density Functional Theory – Density Functional Tight Binding study. At the 64th JSAP Spring Meeting, Yokohama, Japan, March 14-17, 2017 (Arabnejad Saeid, Yamashita Koichi, Manzhos Sergei). Poster.


Grown-in beryllium diffusion in indium gallium arsenide: an ab initio, continuum theory and kinetic Monte Carlo study. At the 64th JSAP Spring Meeting, Yokohama, Japan, March 14-17, 2017 (Manzhos Sergei, Liu Wenyan, Sk Mahasin Alam, Martin-Bragado Ignacio, Benistant Francis, Cheong Siew Ann). Talk.


Density functional theory – time-dependent density functional theory study of interfacial charge transfer complexes of 2-anthroic acid and TiO2 nanoparticles. At the Photovoltaic Science and Engineering Conference (PVSEC-26), Marina Bay Sands Convention Center, Singapore, October 24-28, 2016 (Sergei Manzhos, Konstantinos Kotsis). Poster.


Band alignment of small vs large organic molecule and a semiconductor substrate: a comparative DFT and DFTB study. At the Photovoltaic Science and Engineering Conference (PVSEC-26), Marina Bay Sands Convention Center, Singapore, October 24-28, 2016 (Sergei Manzhos, Konstantinos Kotsis). Talk.


Density functional theory – time-dependent density functional theory study of interfacial charge transfer complexes of 2-anthroic acid and TiO2 nanoparticles. At the CECAM Workshop Computational insight into photo-induced processes at interfaces, Bremen, Germany, October 10-14, 2016 (Sergei Manzhos, Konstantinos Kotsis). Poster.


Band alignment between a large molecule and an oxide: DFTB advantage in accuracy not just speed. At the CECAM Workshop Computational insight into photo-induced processes at interfaces, Bremen, Germany, October 10-14, 2016 (Wenxuan Li, Konstantinos Kotsis, Sergei Manzhos). Poster.


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. At the IUMRS-ICEM2016, SUNTEC, Singapore, July 4-8, 2016 (Yingqian Chen, Sergei Manzhos). Talk.


A Computational Study of Lithium Interaction with Tetracyanoethylene (TCNE) and Tetracyaniquinodimethane (TCNQ) Molecules. At the IUMRS-ICEM2016, SUNTEC, Singapore, July 4-8, 2016 (Yingqian Chen, Sergei Manzhos). Talk.


Exploring the Na storage mechanism in disodium terephthalate as organic battery anode using Density Functional Theory calculations. At the 99th Canadian Chemistry Conference and Exhibition, Halifax NS, Canada, June 5-9, 2016 (Mahasin Alam Sk, Sergei Manzhos). Talk.


Comparative Density Functional Theory and Density Functional Tight Binding study of arginine and arginine rich cell penetrating peptide TAT adsorption on anatase TiO2. At the 99th Canadian Chemistry Conference and Exhibition, Halifax NS, Canada, June 5-9, 2016 (Wenxuan Li, Konstantinos Kotsis, Sergei Manzhos). Talk.


Comparative Density Functional Theory and Density Functional Tight Binding study of phases of nitrogen including high energy density material phases. At the 99th Canadian Chemistry Conference and Exhibition, Halifax NS, Canada, June 5-9, 2016 (Nicholas Capel, Devang Bharania, Sergei Manzhos). Poster.


Comparative Density Functional Theory and Density Functional Tight Binding Study of 2-anthronic acid on TiO2. At the 99th Canadian Chemistry Conference and Exhibition, Halifax NS, Canada, June 5-9, 2016 (Sergei Manzhos). Poster.


Defects in alpha and gamma crystalline nylon6: a computational Density Functional Tight Binding study. At the 2016 MRS Spring Meeting & Exhibit, Phoenix, Arizona, USA, March 28 - April 1, 2016 (Saeid Arabnejad, Sergei Manzhos). Talk.


A computational study of lithium interaction with tetracyanoethylene (TCNE) and tetracyaniquinodimethane (TCNQ) molecules for organic batteries. At the 2016 MRS Spring Meeting & Exhibit, Phoenix, Arizona, USA, March 28 - April 1, 2016 (Yingqian Chen, Sergei Manzhos). Poster


A comparative first-principles study of Li, Na, and Mg insertion in alpha and beta Sn including the effect of phonons. At the 2016 MRS Spring Meeting & Exhibit, Phoenix, Arizona, USA, March 28 - April 1, 2016 (Fleur Legrain, Sergei Manzhos, Oleksandr Malyi, Clas Persson). Poster.


Comparative Density Functional Theory and Density Functional Tight Binding study of a dye-semiconductor interface: 2-anthroic acid on TiO2. At the 2016 MRS Spring Meeting & Exhibit, Phoenix, Arizona, USA, March 28 - April 1, 2016 (Sergei Manzhos). Poster.


Defects in alpha and gamma nylon6: a Density Functional Tight Binding study. At the 63rd JSAP Spring Meeting, Tokyo Institute of Technology, Tokyo, Japan, March 19-22, 2016 (Saeid Arabnejad, Sergei Manzhos). Poster.


Mechanism of interaction of Li with tetracyanoethylene (TCNE) and tetracyanoquinodimethane (TCNQ): promising materials for organic batteries. At the 63rd JSAP Spring Meeting, Tokyo Institute of Technology, Tokyo, Japan, March 19-22, 2016 (Yingqian Chen, Sergei Manzhos). Talk.


Understanding the difference in cohesive energies between alpha and beta tin. At the 63rd JSAP Spring Meeting, Tokyo Institute of Technology, Tokyo, Japan, March 19-22, 2016 (Fleur Legrain, Sergei Manzhos). Talk.


Alpha-Sn versus beta-Sn anodes for Li-, Na-, and Mg-ion batteries: a first-principles study including the effect of phonons. At the 63rd JSAP Spring Meeting, Tokyo Institute of Technology, Tokyo, Japan, March 19-22, 2016 (Fleur Legrain, Oleksandr Malyi, Clas Persson, Sergei Manzhos). Talk.


Density functional tight binding study of defected α and γ nylon6. At the International Chemical Congress of Pacific Basin Societies (Pacifichem), Honolulu HI, USA, December 15-20, 2015 (Saeid Arabnejad, Sergei Manzhos). Talk.


Comparative computational study of acetic acid adsorption on three crystalline (anatase, rutile, B) and amorphous surfaces of TiO2. At the International Chemical Congress of Pacific Basin Societies (Pacifichem), Honolulu HI, USA, December 15-20, 2015 (Sergei Manzhos, Giacomo Giorgi, Koichi Yamashita). Poster.


Comparative force field molecular dynamics and density functional tight binding study of cell-penetrating peptides. At the Golden Jubilee Chemistry Conference, National University of Singapore, Singapore, August 6-8, 2015 (Wenxuan Li, Konstantinos Kotsis,Sergei Manzhos). Talk.


Computational modelling of the mechanism of lithiation and sodiation in Li and Na tetracyanoethylene crystals. At the Golden Jubilee Chemistry Conference, National University of Singapore, Singapore, August 6-8, 2015 (Yingqian Chen, Sergei Manzhos). Talk.


Computing the anharmonic vibrational spectrum of UF6 in 15 dimensions with an optimized basis and rectangular collocation. At the QRS XIII, University of Salamanca, Salamanca, Spain, July 6-10, 2015 (Sergei Manzhos, Tucker Carrington, Laura Laverdure, Nicholas Mosey). Talk.


Neural network based potential energy surfaces of methane: a comparative study of vibrational spectra. At the QRS XIII, University of Salamanca, Salamanca, Spain, July 6-10, 2015 (Sergei Manzhos, Moumita Majumber, Samuel Hegger, Richard Dawes, Xiaogang Wang, Tucker Carrington, Jun Li, Hua Guo). Poster.


Amorphous carbon is a promising material for sodium ion battery anodes: a computational Study. At ICMAT2015, June 28 - July 3, 2015, Suntec Singapore Convention Centre, Singapore (F. Legrain, K. Kotsis, S. Manzhos). Talk.


Highly accurate local pseudopotentials for large-scale materials simulations with Orbital Free Density Functional Theory. At ICMAT2015, June 28 - July 3, 2015, Suntec Singapore Convention Centre, Singapore (F. Legrain, S. Manzhos). Talk.


Comparative first principles study of Li, Na, and Mg storage in rutile, anatase, bronze and amorphous TiO2. At ICMAT2015, June 28 - July 3, 2015, Suntec Singapore Convention Centre, Singapore (K. Kotsis, F. Legrain, S. Manzhos). Talk.


8. SCHOLARSHIPS, AWARDS, AND GRANTS

2017-2020 MOE AcRF Tier 1 grant (co-PI): Enhancing wear resistance of diamond tools for steel machining by ion implantation

2017-2019 MOE AcRF Tier 1 grant (PI): Machine Learning to Enable Large-Scale Ab Initio Modelling with Orbital-Free DFT

2016-2019 MOE AcRF Tier 1 grant (PI): Fullerene Derivatives for more Efficient Organic and Perovskite Solar Cells

2016-2019 MOE AcRF Tier 2 grant (PI): Design of vanadium oxide based electrodes for post-lithium batteries

2016 SIG special grant to visit Princeton University

2015 University of Oslo (Norway) Visiting Researcher grant

2015-2018 MOE AcRF Tier 2 grant (PI): Rational design of organic electrodes for Li & Na ion electrochemical batteries

2014-2017 MOE AcRF Tier 1 grant (PI): Phase transitions and amorphization in battery electrodes: computer modelling

2013 Best Poster Award at the 7th Asian Conference on Electrochemical Power Sources (ACEPS-7), November 24-27, 2013, Senri Life Sciences Center, Osaka, Japan

2012-2015 MOE AcRF Tier 1 / startup grant (PI): Theoretical modeling of materials for energy conversion and storage      

2009 Global COE “Chemistry Innovation” Grant to Young Researchers of the Japan Society for the Promotion of Science

2006-2007       Natural Sciences and Engineering Research Council of Canada (NSERC) Postdoctoral Fellowship 

2004 Din Lal TA Award in Chemistry for Excellence in Teaching

2004 Queen’s Univ. Graduate Award

2003 Queen’s Univ. Graduate Award

2002-2003 Ontario Graduate Scholarship

2002 Queen’s Univ. Graduate Award

2001 Award for the best poster given in the Division of Physical and Theoretical Chemistry at 84th CSC Conference & Exhibition

2001 Queen’s Univ. Graduate Award

2000 – 2001     Queen’s Univ. Graduate Fellowship

1997 – 1999     Kharkov. Univ. Rozhansky Excellence Stipend

      1998                First Prize at Conference-Competition of Students and Graduate Students Works in Radio Physics at Kharkov University

9. LEARNED SOCIETY & EDITORIAL BOARD MEMBERSHIPS, SERVICE TO THE ACADEMIC COMMUNITY

Department Management Committee of the Department of Mechanical Engineering, NUS, elected member

Department Consultative Committee of the Department of Mechanical Engineering, NUS, internal member

Materials Research Society (MRS), member

American Chemical Society (ACS), member

The International Society for Optics and Photonics (SPIE), member

Society of Engineering Science, member

Queen’s University Faculty of Arts and Science Curriculum Committee, member in 2003-2004

Editorial board member of 

          The Scientific World Journal ( http://www.tswj.com/ )

International Journal of Chemical Physics ( http://www.hindawi.com/journals/ijcp/ )

          The Journal of Student Science and Technology (formerly Canadian Young Scientist Journal)

Computational Materials Science  (http://www.journals.elsevier.com/computational-materials-science/ ), guest editor

Molecules, guest editor for Special Issue "Molecular Engineering for Electrochemical Power Sources"

Computation, guest editor for the Special Issue "Atomistic Modeling of Materials and Processes in Post-Silicon Solar Cells"

Review of manuscripts for Phys. Chem. Chem. Phys., Surf. Sci., J. Phys. Chem. & J. Phys. Chem. Lett., Chem. Phys. Lett., Jpn. J. Appl. Phys., Mol. Phys., Appl. Energy, The Scientific World Journal, J. Mater. Chem A, Appl. Surf. Sci., Molecules, Solid State Ionics, Electrochem. Commun., J. Mol. Model., J. Chem. Phys., Phil. Mag., Eur. J. Phys. B., Acta Materialia, RSC Advances, ChemComm, Mater. Chem. Phys., Energy Environ. Sci., J. Photonics Energy, J Power Sources, J. Am. Chem. Soc., Int. J. Mod. Phys. B., Electrochimica Acta, J. Appl. Phys., J. Mol. Eng. Mater., Carbon, Nano Lett., J. Theor. Comput. Chem., ACS Sustainable Chem. Eng., Materials  

 

Review of proposals.

10. LANGUAGES

English - fluent (spoken and written)
French - fluent (spoken and written)
German – working knowledge
Japanese - basic knowledge
Russian and Ukrainian - native