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Sergei Manzhos


Science des matériaux, cellules solaires et batteries à ions métalliques , Spectroscopie informatique , Surfaces d'énergie potentielle

  • Professeur

Centre Énergie Matériaux Télécommunications

1650, boulevard Lionel-Boulet
Varennes (Québec) J3X 1P7

Voir le centre

Intérêts de recherche

  • Computational modeling of metal-ion batteries with the focus on electrode materials for post-Li (Na, Mg, Al ion) batteries and organic batteries
  • Use of machine learning techniques for modeling of matter, including modeling of interatomic interactions and improvement of ab initio methods
  • Modeling of interfaces and 2D materials, including molecule-surface interactions and state-of-the art methods for computational vibrational spectroscopy
  • Computational modeling and design of materials for optoelectronic devices, specifically focusing on computational modeling and design of electron and hole transporting materials, organic emitters, dyes, and non-adiabatic processes and effects due to nuclear dynamics
  • Large scale ab initio materials simulations based on orbital-free density functional theory and density functional tight binding, including method development in these
  • Quantum dynamics including method development to compute anharmonic vibrational spectra and multivariate potential energy surfaces


Projets d'études et stages offerts

Projets réalisés avec le soutien financier de

2020 – 2025 National Science and Engineering Research Council of Canada Discovery Grant (PI) “ Computational modeling and design of materials for energy conversion and storage & next generation methods”

2020 – 2021   Ministère des Relations Internationales et de la Francophonie du Québec (PI) « L’amélioration de la précision et la productivité de l’usinage ultraprécis de matériaux difficiles à usiner”

2020               JSPS Invitational Fellowship

12.2019 – 12.2021      Mitacs funded joint academic-industrial project “Development of machine learning and artificial intelligence based tools to improve efficiency in financial services” (PI)

05.2019 – 04.2021      INRS fonds de démarrage (PI)

01.2018-01.2021         Ministry of Education of Singapore AcRF Tier 2 grant (co-PI) “Predictive computational anisotropic ductile failure of magnesium alloys” (grant was won but cancelled as PI departed from NUS)

03.2017-06.2019         Ministry of Education of Singapore AcRF Tier 1 grant (PI) “Machine Learning to Enable Large-Scale Ab Initio Modelling with Orbital-Free DFT”

03.2017-02.2020         Ministry of Education of Singapore AcRF Tier 1 grant (co-PI) “Enhancing wear resistance of diamond tools for steel machining by ion implantation”

03.2016-02.2019         Ministry of Education of Singapore AcRF Tier 1 grant (PI) “Fullerene Derivatives for more Efficient Organic and Perovskite Solar Cells”

2016                SIG grant to visit Princeton University

01.2016-04.2019         Ministry of Education of Singapore AcRF Tier 2 grant (PI) “Design of vanadium oxide based electrodes for post-lithium batteries”

2015                University of Oslo (Norway) Visiting Researcher grant

05.2015-08.2018         Ministry of Education of Singapore AcRF Tier 2 grant (PI) “Rational design of organic electrodes for Li & Na ion electrochemical batteries”

02.2014-02.2017         Ministry of Education of Singapore AcRF Tier 1 grant (PI) “Phase transitions and amorphization in battery electrodes: computer modelling”

06.2012-05.2015         Ministry of Education of Singapore 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

since May 2019
Associate Professor
Centre Énergie Matériaux Télécommunications
Institut National de la Recherche Scientifique – Université du Québec

June 2012 – April 2019
Assistant Professor (group leader)
Department of Mechanical Engineering, National University of Singapore

April 2008 – May 2012
Assistant Professor (特任助教),
Department of Chemical System Engineering (Laboratory of Computational Molecular Engineering of Prof. Koichi Yamashita) and 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

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




  • Maîtrise en radio-physique et électronique, Kharkiv National University, Ukraine, 1999
  • Doctorat en chimie, Queen’s University, Canada, 2004, sous la direction d’Hans-Peter Loock.
  • Stage postdoctoral avec Tucker Carrington, Université de Montréal, 2005-2007


  1. T. T. Do, S. Meera, S. Manzhos, P. L. Burn, P. Sonar*: Pyrrolo[3,2-b]pyrrole-1,4-dione (IsoDPP) end capped with napthalimide or phthalimide: novel small molecular acceptors for organic solar cells, Molecules, accepted
  2. S. Manzhos*, T. Carrington: Neural network potential energy surfaces for small molecules and reactions, Chem. Rev., accepted,, invited review
  3. Y. Ma, H. Ueno, H. Okada, S. Manzhos*, Y. Matsuo*: Solvation-free Li+ Lewis acid enhancing reaction: kinetic study of [5,6]-Li+@PCBM to [6,6]-Li+@PCBM, Org. Lett., 22, 7239–7243 (2020)
  4. M. A. Boussaidi, O. Ren, D. Voytsekhovksy, S. Manzhos*: Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for multivariate function representation: Application to molecular potential energy surfaces, J. Phys. Chem. A, 124, 7598−7607 (2020), invited article
  5. D. Koch*, S. Manzhos*: Oxygen redox activity in cathodes – a common phenomenon calling for density-based descriptors, J. Phys. Chem. C, 124, 19962−19968 (2020), invited article to Emily A. Carter Festschrift
  6. S. Manzhos*, P. Golub: Data-driven kinetic energy density fitting for orbital-free DFT: linear vs Gaussian process regression, J. Chem. Phys., 153, 074104 (2020), invited article
  7. D. Koch*, S. Manzhos*: Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals? Int. J. Quantum Chem., accepted,, invited article
  8. D. Koch*, S. Petnikota, Z. Yang, M. Srinivasan, S. Manzhos*: Electrochemical performance of B-type vanadium dioxide as sodium-ion battery cathode: a combined experimental and theoretical study, ChemElectroChem, 7, 3151-3159 (2020)
  9. W. Jang, S. Rasool, B. G. Kim, W. S. Shin, S. Manzhos, H. K. Lee, I. Jeon*, D. H. Wang*: Superior noise suppression, response time, and device stability of non-fullerene system over fullerene counterpart in organic photodiode, Adv. Funct. Mater., accepted,
  10. D. Koch*, S. Manzhos*: Interstitial vs. substitutional metal insertion in V2O5 as post-lithium ion battery cathode: a comparative GGA/GGA+U study with localized bases, MRS Commun., 10, 259-264 (2020), invited article
  11. P. Golub*, S. Manzhos*: CONUNDrum: a program for Orbital-Free Density Functional Theory calculations, Comput. Phys. Commun., 256, 107365 (2020)
  12. S. Manzhos*: Aggregate state effects in the atomistic modeling of organic materials for electrochemical energy conversion and storage devices: a perspective, Molecules, 25, 2233 (2020), review
  13. Q. Liu, S. Kumagai, S. Manzhos, I. Angunawela, M. Morshed Nahid, K. Feron, S. E. Bottle, J. Bell, H. Ade, J. Taketa, P. Sonar*: Synergistic use of pyridine and selenophene in a diketopyrrolopyrrole-based conjugated polymer enhances the electron mobility in organic transistors, Adv. Funct. Mater., 30, 2000489 (2020)
  14. H.-S. Lin, S. Okawa, Y. Ma, S. Yotsumoto, C. Lee, S. Tan, S. Manzhos, M. Yoshizawa, S. Chiashi, H. M. Lee, T. Tanaka, H. Kataura, I. Jeon*, Y. Matsuo, S. Maruyama, Polyaromatic nano-tweezer on semiconducting carbon nanotubes for the growth and interfacing of lead-halide perovskite crystal grains in solar cells, Chem. Mater., 32, 5125–5133 (2020)
  15. Q. Liu, Y. Wang, S. Manzhos, S. Bottle, J. Bell, A. Kohara, H. Matsumoto, Y. Chen, K. Feron, Y. Ren, T. Michinobu, P. Sonar*: Diketopyrrolopyrrole-based dual-acceptor copolymers to realize tunable charge carrier polarity of organic transistors and high-performance non-volatile ambipolar flash memories, ACS Appl. Electron. Mater., 2, 1609–1618 (2020)
  16. S. Manzhos*: Machine learning for the solution of the Schrödinger equation, Mach. Learn.: Sci. Technol., 1, 013002 (2020), invited perspective review
  17. Q. Liu, K. Kanahashi, K. Matsuki, S. Manzhos, K. Feron, S. E. Bottle, K. Tanaka, T. Nanseki, T. Takenobu, H. Tanaka, P. Sonar*: Triethylene glycol substituted diketopyrrolopyrrole- and isoindigo-dye based donor-acceptor copolymers for organic light-emitting electrochemical cells and transistors, Adv. Electr. Mater., 6, 1901414 (2020), cover page
  18. D. Koch*, Y. Chen, P Golub, S. Manzhos*: Reply to the ‘Comment on “Revisiting π backbonding: the influence of d orbitals on metal–CO bonds and ligand red shifts”’ by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI: 10.1039/C9CP05951B, Phys. Chem. Chem. Phys., 22, 5380-5382 (2020)
  19. J. Lüder*, S. Manzhos: First-principle insights into molecular design for high-voltage organic electrode materials for Mg based batteries, Frontiers in Chemistry, 8, 83 (2020)
  20. D. Koch*, S. Manzhos: First-principles study of the electrochemical sodiation of rutile-type vanadium dioxide, MRS Adv., 5, 1467-1474 (2020)
  21. T. Tian, T. Xu, S. R. Kirk*, I. T. Rongde, T. Y. Boon, S. Manzhos, Y. Shigeta, S. Jenkins*: Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective, Phys. Chem. Chem. Phys., 22, 2509-2520 (2020)
  22. H. D. Pham, S. M. Jain*, M. Li, Z.-K. Wang, S. Manzhos, K. Feron, S. Pitchaimuthu, Z. Liu, N. Motta, J. R. Durrant, P. Sonar*: All-rounder low cost dopant free D-A-D hole transporting materials for efficient indoor and outdoor performance of perovskite solar cells, Adv. Electronic Mater., 6, 1900884 (2020)
  23. Q. Liu, Y. Wang, A. Kohara, H. Matsumoto, S. Manzhos, K. Feron, S. E. Bottle, J. Bell, T. Michinobu, P. Sonar*: Tuning the charge carrier polarity of organic transistors by varying the electron affinity of the flanked units in diketopyrrolopyrrole-based copolymers, Adv. Funct. Mater., 30, 1907452 (2020)
  24. J. Ku, A. Kamath, T. Carrington, S. Manzhos*: Machine learning optimization of the collocation point set for solving the Kohn-Sham equation, J. Phys. Chem. A, 123, 10631-10642 (2019)
  25. J. Salunke, A. Singh, D. He, H. D. Pham, Y. Bai, L. Wang, S. Dahlström, M. Nyman, S. Manzhos, K. Feron, R. Österbacka, A. Priimagi, P. Vivo, P. Sonar*: Fluorination of pyrene-based organic semiconductors enhances the performance of light emitting diodes and halide perovskite solar cells, Organic Electronics, 77, 105524 (2020)
  26. D. Koch, S. Manzhos*: Ab initio modeling and design of vanadia based electrode materials for post-Li batteries, J. Phys. D: Appl. Phys., invited review, 53, 083001 (2020)
  27. I. Jeon, A. Shawky, H. Okada, H.-S. Lin, J.-W. Lee, A. Pal, S. Tan, A. Anisimov, E. Kauppinen, Y. Yang, S. Manzhos, S. Maruyama, Y. Matsuo*: Controlled redox of lithium-ion endohedral fullerene for efficient and stable metal electrode-free perovskite solar cells, J. Am. Chem. Soc., 141, 16553-16558 (2019)
  28. H.-S. Lin, I. Jeon, Y. Chen, X. Yang, T. Nakagawa, S. Maruyama, S. Manzhos, Y. Matsuo*: Highly selective and scalable fullerene-cation-mediated synthesis accessing cyclo[60]fullerenes with 5-membered-carbon-ring and their application to perovskite solar cells, Chem. Mater., 31, 8432-8439 (2019)
  29. D. Koch*, Y. Chen, P Golub, S. Manzhos*: Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts, Phys. Chem. Chem. Phys., 21, 20814-20821 (2019)
  30. M. D. Gholami, S. Manzhos, P. Sonar, G. A. Ayokoa, E. L. Izake: Dual chemosensor for the rapid detection of mercury (II) pollution and biothiols, Analyst, 144, 4908-4916 (2019)
  31. Q. Liu, H. Sun, S. P. Ponnappa, K. Feron, S. Manzhos, S. E. Bottle, J. Bell, Y.-Y. Noh, P. Sonar*: Naphthalene flanked diketopyrrolopyrrole: a new DPP family member and its comparative optoelectronic properties with thiophene- and furan- flanked DPP counterparts, Organic Electronics, 74, 290-298 (2019)
  32. Y. Chen, C.-R. Cho, S. Manzhos*: Lithium attachment to C60 and nitrogen- and boron-doped C60: a mechanistic study, Materials, 12, 2136 (2019), cover page, Feature article
  33. Y. J. Lee, L. Hao, J. Lüder, A. Chaudhari, S. Wang, S. Manzhos, Hao Wang*: Micromachining of ferrous metal with an ion implanted diamond cutting tool, Carbon, 152, 598-608 (2019)
  34. T.-T. Do, J. Subbiah, S. Chavan, T.-H. Ou, S. Manzhos, D. Jones, J. M. Bell, J. H. Jou, P. Sonar*: Naphthalimide end-capped diphenylacetylene: a versatile organic semiconductor for blue light emitting diodes and donor or acceptor for solar cells, New J. Chem., 43, 9243-9254 (2019)
  35. 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, 7, 12507-12517 (2019)
  36. 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)
  37. 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)
  38. 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)
  39. 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., 7, 1801030 (2019)
  40. 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)
  41. H. D. Pham, S. M. Jain*, M. Li, S. Manzhos, K. Feron, S. Pitchaimuthu, Z. Liu, N. Motta, H. Wang, J. R. Durrant, P. Sonar*: 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)
  42. 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
  43. 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)
  44. 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
  45. 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)
  46. 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)
  47. A. Kamath, S. Manzhos*: Inverse multiquadratic functions as basis for the rectangular collocation method to solve the vibrational Schrödinger equation, Mathematics, 6, 253 (2018)
  48. S. Manzhos*, T. Carrington: Using rectangular collocation with finite difference derivatives to solve electronic Schrödinger equation, J. Chem. Phys., 149, 204105 (2018)
  49. 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)
  50. 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
  51. 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)
  52. S. T. Ang, 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)
  53. 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)
  54. 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
  55. 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)
  56. 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)
  57. 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)
  58. 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)
  59. 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)
  60. 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
  61. 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)
  62. 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
  63. 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
  64. 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)
  65. 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)
  66. A. Kamath, R. A. Vargas-Hernández, R. Krems, T. Carrington, 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
  67. S. Manzhos*, X.-G. 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
  68. 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)
  69. 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
  70. H. Padhy, Y. Chen, J. Lüder, S. R. Gajella, S. Manzhos*, P. 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)
  71. 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)
  72. 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., 41, 11383-11390 (2017)
  73. D. Koch, S. Manzhos*: Addition to “On the charge state of titanium in titanium dioxide”, J. Phys. Chem. Lett., 8, 3945-3946 (2017)
  74. 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)
  75. 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
  76. 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)
  77. H. D. Pham, K. Feron, H. Hu, Y. M. Lam, H. Wang, S. Manzhos, 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, 1700105 (2017), journal cover
  78. 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, Electronic Mater., 3, 1700139 (2017)
  79. V. Kulish, W. Liu, S. Manzhos*: A model for estimating chemical potentials in ternary semiconductor compounds: the case of InGaAs, MRS Adv., 2, 2909-2914 (2017)
  80. B. Wang, 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)
  81. 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)
  82. 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., 2, 3231-3235 (2017)
  83. 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)
  84. S. Ponnappa, S. Armugam, S. Manzhos, J. Macleod, H. Spratt, A. OMullane, P. Sonar*: Investigation of thiophene flanked diketopyrrolopyrrole monomers with straight and branched alkyl chains and their electropolymerization study, J. Mater. Res., 32, 2707-2718 (2017)
  85. 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)
  86. V. Kulish, S. Manzhos*: Comparison of Li, Na, Mg and Al-ion insertion in vanadium pentoxides and vanadium dioxides, RSC Adv., 7, 18643 (2017)
  87. 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
  88. 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)
  89. 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)
  90. 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)
  91. S. Ponnappa, S. Armugam, H. Spratt, S. Manzhos, A. OMullane, G. Ayoko, P. Sonar*: A comparative study of electrochemical, optical properties and electropolymerization behaviour of thiophene and furan substituted diketopyrrolopyrrole, J. Mater. Res., 32, 810-821 (2017)
  92. 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)
  93. W. Liu, M. A. 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)
  94. 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)
  95. 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)
  96. Y. Chen, S. Manzhos*: Voltage and capacity control of polyaniline based organic cathodes: an ab initio study, J. Power Sources, 336, 126-131 (2016).
  97. 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)
  99. 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)
  100. 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., 1, 2717-2722 (2016)
  101. 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)
  102. 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., 1, 3069-3074 (2016)
  103. Sk Mahasin Alam, S. Manzhos*: Sodium interaction with disodium terephthalate molecule: an ab initio study, MRS Adv., 1, 3579-3584 (2016)
  104. 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)
  105. F. Legrain, S. Manzhos*: Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations, AIP Adv., 6, 045116 (2016)
  106. 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. 1, 2795-2800 (2016)
  107. 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)
  108. 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)
  109. 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)
  110. 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)
  111. 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)
  112. 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)
  113. 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)
  114. S. Arabnejad, S. Manzhos*: Defects in alpha and gamma crystalline nylon6: a computational study, AIP Adv., 5, 107123 (2015)
  115. 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.
  116. 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)
  117. 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
  118. 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
  119. 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)
  120. 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)
  121. 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)
  122. 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.
  123. 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)
  124. 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)
  125. 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)
  126. S. Arabnejad, S. Manzhos*, C. He, V. P. W. Shim: Shear-induced conformation change in α-crystalline Nylon6, Appl. Phys. Lett., 105, 221910 (2014)
  127. 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)
  128. 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)
  129. 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.
  130. 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
  131. 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
  132. 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
  133. 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
  134. 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)
  135. 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)
  136. 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)
  137. 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)
  138. 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)
  139. 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)
  140. 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)
  141. 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)
  142. 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)
  143. 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
  144. 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
  145. 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)
  146. 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
  147. 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)
  148. 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
  149. 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)
  150. S. Manzhos*: Effects of nuclear vibrations on the energetics of polythiophene: quantized energy molecular dynamics, Aust. J. Chem., 66(9), 1021-1028 (2013)
  151. 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.
  152. 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.
  153. 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)
  154. S. Manzhos*: Computational design of new organics dyes with improved solar absorbance for dye-sensitized solar cells, MRS Commun. 3(1), 37-39 (2013)
  155. 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)
  156. 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)
  157. 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
  158. 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)
  159. 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)
  160. 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)
  161. 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)
  162. 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)
  163. 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)
  164. 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)
  165. 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)
  166. 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
  167. S. Manzhos*, T. Carrington*, K. Yamashita*: Non-spectral methods for solving the Schrödinger equation for electronic and vibrational problems, J. Phys. Chem. Lett., invited Perspective, 2(17), 2193-2199 (2011)
  168. 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
  169. 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)
  170. 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
  171. 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)
  172. 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)
  173. 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)
  174. 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
  175. S. Manzhos*, K. Nakai, K. Yamashita: Three-body interactions in clusters CO-(pH2)nChem. Phys. Lett.493(4-6), 229-233 (2010)
  176. 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)
  177. S. Manzhos, K. Yamashita, T. Carrington*: Fitting sparse multidimensional data with low-dimensional terms, Comput. Phys. Comm., 180(10), 2002-2012 (2009)
  178. 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)
  179. 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)
  180. 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)
  181. S. Manzhos*, T. Carrington*: Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions, J. Chem. Phys. 127(1), 014103 (2007)
  182. S. Manzhos*, T. Carrington*: Using neural networks to represent potential surfaces as sums of products, J. Chem. Phys. 125(19), 194105 (2006)
  183. 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)
  184. 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).
  185. 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).
  186. S. Manzhos, H.-P. Loock*: Photofragment image analysis via pattern recognition, Rev. Sci. Instrum., 75(7), 2435-2445 (2004)
  187. 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)
  188. 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)
  189. 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)
  190. S. Manzhos, H.-P. Loock*: Photofragment image analysis using the Onion-Peeling algorithm. Comp. Phys. Com., 154(1), 76-87 (2003)
  191. R. J. Le Roy*, G. T. Kraemer, 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).
  192. 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).
  193. 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).
  194. 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).
  195. 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).