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Conference presentations (other then invited talks and seminars)

  1. Photodissociation Dynamics of HI. At Imaging Network for Direct Visualization of Chemical Dynamics (IMAGINE) in Heraklion, Crete, Greece, Oct. 21st - 25th 2000.(Sergei Manzhos and Hans-Peter Loock; Bernard L.G. Bakker and David H. Parker) Talk.

  1. Photodissociation of Hydrogen Iodide in the A-band region: branching ratios and potential curves reconstruction. At 16th Annual Symposium on Chemical Physics at the University of Waterloo - November 3-5, 2000. (Sergei Manzhos and Hans-Peter Loock; Bernard L.G. Bakker, and David H. Parker). Poster.

  1. Competing Ionization and Dissociation Pathways of HCl Probed by Charged Particle Imaging. At 84th CSC Conference & Exhibition in Montreal, Canada, May 26-30, 2001. (Constantin Romanescu, Sergei Manzhos, Jennifer Clarke, and Hans-Peter Loock).Poster. Award winning poster – best given in the Division of Physical & Theoretical Chemistry.

  1. A Comprehensive 4 Potential Energy Curve Analysis of UV Photodissociation Data for HI and DI. At International Symposium on Molecular Spectroscopy, 56th Meeting, The Ohio State University, Columbus, US, June 11-15, 2001. (Robert J. Le Roy and Geoffrey K. Kraemer; Sergei Manzhos and Hans-Peter Loock). Talk.

  1. Software for Comprehensive Analysis of Photofragment Images. At Symposium on Chemical Physics at the University of Waterloo - November 9-11, 2001. (Hans-Peter Loock and Sergei Manzhos). Poster.

  1. Ionization and Dissociation Pathways of HCl. At Symposium on Chemical Physics at the University of Waterloo - November 9-11, 2001. (Constantin Romanescu, Sergei Manzhos, Jennifer Clarke, and Hans-Peter Loock). Poster.

  1. Photoionization and –dissociation dynamics of HCl probed by Velocity-Map Imaging. At 223rd ACS National Meeting, Orlando, FL, United States, April 7-11, 2002 (Loock, Hans-Peter; Romanescu, Constantin; Manzhos, Sergei)

  1. Dynamics of the Superexcited States of HCl Probed by Velocity-Map Imaging. At The 17th International Conference on High Resolution Molecular Spectroscopy, Prague, September 1-5, 2002. (Constantin Romanescu, Sergei Manzhos, Dmitrii Boldovsky, Jennifer Clarke, and Hans-Peter Loock). Poster.

  1. Unbound State Potential Reconstruction from Photofragment Imaging Data. At Chemistry and Biochemistry Graduate Research Conference at Concordia University, Montreal, September 27-28, 2002. (Sergei Manzhos and Hans-Peter Loock). Talk.

  1. Reconstruction of Superexcited State Potentials from Photoelectron VM Images. At Symposium on Chemical Physics at the University of Waterloo, October 25-27, 2002. (Sergei Manzhos, Dmitrii Boldovsky, Hans-Peter Loock, Constantin Romanescu). Poster.

  1. Photodissociation dynamics of HCl. Experimental data and modelling of the superexcited states. At 3rd Annual CERMM Symposium at Concordia University, Montreal, January 10-11, 2003. (Constantin Romanescu, Sergei Manzhos, Dmitrii Boldovsky, and Hans-Peter Loock). Poster.

  1. Reconstruction of Superexcited-state Potential Energy Curves of HCl. At 225th ACS National Meeting, New Orleans, LA, March 23-27, 2003 (Hans-Peter Loock, Sergei Manzhos, Constantin Romanescu, and Dmitrii Boldovsky), Poster.

  1. Photofragment Image Processing via Pattern Recognition. At International Symposium on Molecular Spectroscopy, 58th Meeting, The Ohio State University, Columbus, US, June 16-20, 2003. (Sergei Manzhos, Hans-Peter Loock). Talk.

  1. Photofragment Imaging: Spectroscopy of Repulsive States. At The 39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry, Ottawa, August 10 - 15, 2003. (Loock H.-P., Boldvsky D., Manzhos S., Romanescu C.). Talk.

  1. Photoproduct Image Analysis: from Abel Integral to Pattern Recognition. At Symposium on Chemical Physics at the University of Waterloo, October 31- November 2, 2003. (Sergei Manzhos, Hans-Peter Loock). Talk.

  1. Le Traitement d’Images au Service de la Chimie Physique. At Chemistry and Biochemistry Graduate Research Conference at Concordia University, Montreal, November 14-15, 2003. (Sergei Manzhos and Hans-Peter Loock). Talk.

  1. Improved Techniques for Extraction of Dynamical Information from Velocity Map Images. At Faraday Discussion 127, Oxford, UK, April 5-7, 2004. (Sergei Manzhos, Constantin Romanescu, and Hans-Peter Loock). Poster.

  1. Photofragment Imaging of HCl and HBr Following Resonance-Enhanced Multiphoton Ionisation. At 87th CSC Conference and Exhibition, London ON, May 29 – June 1, 2004. (Constantin Romanescu, Sergei Manzhos, and Hans-Peter Loock). Talk.

  1. Modelling of Proton and Photoelectron Angular Distributions from Multiphoton Dissociation / Ionisation of HCl. At 87th CSC Conference and Exhibition, London ON, May 29 – June 1, 2004. (Sergei Manzhos, Jonathan Underwood, Constantin Romanescu, and Hans-Peter Loock). Poster.

  1. Photodissociation and –ionization of two-photon aligned states of HCl and HBr. At 18th International Symposium on Gas Kinetics, University of Bristol, UK, August 7-12, 2004. (Sergei Manzhos, Constantin Romanescu, Hans-Peter Loock, and Jonathan Underwood). Poster.

  1. Quantification of Competing Excitation Channels in Multiphoton Dissociation from the Analysis of Photofragment Angular Distributions. At Symposium on Chemical Physics at the University of Waterloo, October 29-31, 2004. (Sergei Manzhos, Jonathan Underwood, Constantin Romanescu, and Hans-Peter Loock). Poster.

  1. Defeating the Curse of Dimensionality: A Study of the Complexity of a Neural Network Interpolant of a Potential Energy Surface as a Function of Dimensionality. At 5th Annual CERMM Symposium at Concordia University, Montreal, February 11-13, 2005 (Sergei Manzhos and Tucker Carrington). Poster.

  1. Improved Neural Network Methods as Molecule-Independent Multidimensional Potential Energy Surface Builders.  Application to the Vibrational Spectroscopy of H2O, H2CO, and H2O2. At Symposium on Chemical Physics at the University of Waterloo, October 28-30, 2005. (Sergei Manzhos, Xiaogang. Wang, Richard Dawes, and Tucker Carrington). Poster.

  1. Photodissociation from a Quantum-Selected State. At Symposium on Chemical Physics at the University of Waterloo, October 28-30, 2005. (Constantin Romanescu, Sumi Wren, Hans-Peter Loock, and Sergei Manzhos). Poster.

  1. Random-Sampling High-Dimensionl Model Representation Neural Network (RS-HDMR-NN) for PES fitting. At 6th CERMM Symposium at Concordia University, Montreal, February 10-12, 2006.  (Sergei Manzhos and Tucker Carrington). Talk.

  1. Using Redundant Coordinates to Represent Potential Surfaces with Lower-Dimensional Functions. At Symposium on Chemical Physics at the University of Waterloo, November 3-5, 2006. (Sergei Manzhos, Tucker Carrington). Talk

  1. Neural-network based methods to build high-dimensional potential energy surfaces. At The 4th Montreal scientific computing days at the University of Montreal, April 16-17, 2007. (Sergei Manzhos, Tucker Carrington). Poster 

  1. Improved neural network methods for solving the Schrödinger equation. At The 7th CERMM Symposium at the Concordia University, Montreal, Canada, May 4-6, 2007. (Sergei Manzhos, Tucker Carrington). Talk

  1. Neural network – based methods for fitting multidimensional potential surfaces and computing wavefunctions. At 16th Canadian Symposium on Theoretical Chemistry at Memorial University, St. John’s, NF, Canada, August 4-9, 2007 (Sergei Manzhos, Tucker Carrington). Poster

  1. Molecule-Independent and Dynamics-Friendly Methodology to Build High-Dimensional Potential Energy Surfaces. At Symposium on Chemical Physics at the University of Waterloo, November 9-11, 2007 (Sergei Manzhos, Tucker Carrington). Poster

  1. Molecule-Independent and Dynamics-Friendly Methodology to Represent High-Dimensional Potential Energy Surfaces. At Theoretical Chemistry Symposium at Keio University, Yokohama, Japan, May 22-24, 2008 (Sergei Manzhos, Tucker Carrington, and Koichi Yamashita). Talk

  1. Some new neural network based tools for fitting potential surfaces. At CCP6 workshop "Molecular Potential Energy Surfaces in Many Dimensions " at University of Aberdeen, UK, June 30 - July 3, 2008 (Sergei Manzhos and Tucker Carrington). Talk

  1. Molecule-independent and dynamics-friendly methodology to build continuous potential energy surfaces in high dimensions for molecule-surface interactions: N2O/Cu. At The Annual Meeting of Japan Society for Molecular Science, Fukuoka, Japan, September 24-27, 2008 (Sergei Manzhos, and Koichi Yamashita). Talk

  1. Dynamics-friendly high-dimensional potential energy surfaces to streamline the modeling of heterogeneous catalysis: an N2O/Cu(100) example. At Symposium on Chemical Physics at the University of Waterloo, November 7-9, 2008 (Sergei Manzhos, Tucker Carrington). Talk

  1. Panel discussion “What is necessary for real internationalization?” At Symposium on Internationalization of Young Talents at the University of Tokyo, February 10, 2009

  1. A study of potential energy surfaces of small water clusters on Pt(111). At Horiba International Conference "Simulations and Dynamics for Nanoscale and Biological Systems" at the University of Tokyo, March 4-6, 2009 (Sergei Manzhos, Yuki Chifu, and Koichi Yamashita). Poster

  1. Continuous, quadrature-friendly potential energy surfaces for polyatomic molecule-surface interactions: N2O/Cu. At 237th ACS National Meeting & Exposition, Salt Lake City, UT, March 22-26, 2009 (Sergei Manzhos and Koichi Yamashita). Talk

  1. プラチナ表面のH2O/OHクラスター中でのプロトン移動の理論的研究（東大工）○千布 勇気・マンゾス セルゲイ・牛山 浩・山下 晃一. 日本化学会第89春季年会, 日本大学理工学部船橋キャンパス, 平成21年3月27日(金)～30日(月). Talk

  1. Reduced-dimension potential energy surface for the reaction of N2O with Cu(100). 第12回 理論化学討論会, Tokyo, May 28-30, 2009 (Sergei Manzhos and Koichi Yamashita). Talk

  1. Using a neural network based method to solve the vibrational Schrodinger equation. At the 92nd Canadian Chemistry Conference and Exhibition, Hamilton ON, Canada, May 30 – June 3, 2009 (Sergei Manzhos, Koichi Yamashita, Tucker Carrington). Talk

  1. A neural network network based method for calculation of vibrational spectra. At the Annual meeting of Japan Society for Molecular Science, Nagoya Universiy, Nagoya, Japan, September 21-24, 2009 (Sergei Manzhos, Koichi Yamashita, Tucker Carrington). Poster

  1. Representing potential energy surfaces with neural networks and high dimensional model representations. At ICCMSE 2009, Rhodes, Greece, Sept 29 - Oct 04, 2009 (Sergei Manzhos and Tucker Carrington) Talk.

  1. Using Dimensionality Reduction to Build a Potential Energy Surface for N2O/Cu(100) from Extremely Sparse Ab Initio Data. At Basic Concepts to Real Materials (Conference), University of California at Santa Barbara, November 2-6, 2009 (Sergei Manzhos, Koichi Yamashita). Poster

  1. A General Method to Compute Vibrational Spectra from Discrete Samples of the Potential Energy Surface and Using a Flexible Basis. At Basic Concepts to Real Materials (Conference), University of California at Santa Barbara, November 2-6, 2009 (Sergei Manzhos, Koichi Yamashita, Tucker Carrington). Poster

  1. Reconstruction of a potential energy surface of a molecule-surface reaction from extremely sparse ab initio samples using neural network dimensionality reduction. At Symposium on Chemical Physics at the University of Waterloo, November 6-8, 2009 (Sergei Manzhos, Koichi Yamashita). Poster

  1. Calculation of vibrational spectra from discrete samples of the potential energy surface and an ultrasmall basis, obviating quadratures and the need of a potential function. At Symposium on Chemical Physics at the University of Waterloo, November 6-8, 2009 (Sergei Manzhos, Koichi Yamashita, Tucker Carrington). Talk

  1. Theoretical study of CO molecule trapped in solid para-hydrogen. At the 90th Annual Meeting of the Chemical Society of Japan, Osaka, Japan, March 26-29, 2010 (Kosuke Nakai, Sergei Manzhos, Kenji Mishima, Koichi Yamashita). Talk

  1. A direct dynamics study of H transfer in clusters of OH-H2O on Pt(111). At the 93rd Canadian Chemistry Conference and Exhibition, Toronto, Canada, May 28-June 2, 2010 (Sergei Manzhos, Koichi Yamashita, Francois Goyer, Radu Iftimie, Ugo Rivard Gaudreault). Poster

  1. Three-body interactions in clusters CO-(pH2)n. At the 93rd Canadian Chemistry Conference and Exhibition, Toronto, Canada, May 28-June 2, 2010 (Sergei Manzhos, Kosuke Nakai, Koichi Yamashita). Poster

  1. Theoretical identification of structure-DSSC efficiency correlations. At [低炭素社会に資する有機系太陽電池の開発]第一回研究交流会, September 27, 2010, RCAST, University of Tokyo, Japan (Sergei Manzhos). Talk

  1. Derivative coupling analysis as a means of relating dye molecular structure and excited state dynamics in dye-sensitized solar cells. At the 241st American Chemical Society National meeting & Exposition, March 27-31, 2011, Anaheim, California (Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita). Talk

  1. Calculation of vibrational frequencies of H2O on Pt(111) including anharmonicity and coupling and directly from ab initio points. At the 241st American Chemical Society National meeting & Exposition, March 27-31, 2011, Anaheim, California (Sergei Manzhos, Koichi Yamashita, Tucker Carrington). Poster

  1. Calculating anharmonic vibrational frequencies of molecules adsorbed on surfaces directly from ab initio energies with a molecule-independent method. At the 94th Canadian Chemistry Conference and Exhibition, June 5-9, 2011, Montreal, Canada (Sergei Manzhos, Koichi Yamashita, Tucker Carrington).Talk

  1. Prediction of excited state dynamics in dye-sensitized solar cells with derivative coupling analysis. At the 94th Canadian Chemistry Conference and Exhibition, June 5-9, 2011, Montreal, Canada (Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita).Talk

  1. Theoretical modelling of processes in dye-sensitized solar cells. At [低炭素社会に資する有機系太陽電池の開発] 第四回全体会議, July 5, 2011, RCAST, University of Tokyo, Japan (Sergei Manzhos). Talk

  1. Derivative coupling constants and their relation to excited state dynamics in dye-sensitized solar cell applications. At SPIE Optics + Photonics, San Diego, CA, USA, August 21-25, 2011 (Sergei Manzhos, Koichi Yamashita (invited)). Talk

  1. A model for electrochemical solar cells with direct injection: catechol-thiophene dyes and TCNE/TCNQ/TCNAQ. At the 14th Asian Chemical Congress, September 5-8, 2011, Bangkok, Thailand (Sergei Manzhos, Ryota Jono, Koichi Yamashita, Jun-ichi Fujisawa, Hiroshi Segawa). Poster

  1. Solving the vibrational Schrodinger equation without a potential energy surface using an adaptable basis and a rectangular collocation matrix. At the 14th Asian Chemical Congress, September 5-8, 2011, Bangkok, Thailand (Sergei Manzhos, Tucker Carrington, Koichi Yamashita). Talk

  1. A study of interfacial charge transfer bands and electron recombination in surface complexes of TCNE, TCNQ, and TCNAQ with TiO2. At the 21st International Photovoltaic Science and Engineering Conference, November 28 - December 2, 2011, Fukuoka, Japan (Sergei Manzhos, Ryota Jono, Koichi Yamashita, Jun-ichi Fujisawa, Morio Nagata, Hiroshi Segawa). Talk

  1. The effect of ligand substitution and water co-adsorption on the adsorption dynamics and energy level matching of amino-phenyl acid dyes on TiO2. At SPIE Photonics Europe, April 16-19, 2012, Square Brussels Meeting Centre, Brussels, Belgium (Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita). Poster

  1. Dye design for photoelectrochemical solar cells by changing the conjugation order: importance of computational errors. At SPIE Photonics Europe, April 16-19, 2012, Square Brussels Meeting Centre, Brussels, Belgium (Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita). Poster

  1. Parametrized bases for calculating vibrational spectra directly from ab initio data using rectangular collocation. At Anharmonicity in medium-sized molecules and clusters, April 18-21, 2012, Université Paris-Est Marne-la-Vallée, Paris, France (Matthew Chan, Sergei Manzhos, Tucker Carrington, Paul Ayers, Koichi Yamashita). Poster

  1. Towards accurate spectroscopic identification of species at catalytic surfaces: anharmonic vibrations of formate on PtAu. At the XXI International Materials Research Congress, August 12-17, 2012, Cancun, Mexico (Matthew Chan, Koichi Yamashita, Tucker Carrington, Sergei Manzhos). Talk

  1. Effect of isotopic substitution on injection, regeneration, and recombination conditions in aminophenyl acid dyes on TiO2. At the XXI International Materials Research Congress, August 12-17, 2012, Cancun, Mexico (Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita). Talk

  1. Fitting surfaces into a sum of products form. At Machine Learning in Atomistic Simulations, September 10-12, 2012, CECAM USI, Lugano, Switzerland (Sergei Manzhos and Tucker Carrington). Talk

  1. Computational Design of Organic Dyes with Improved Solar Absorbance Using a New Computational Approach. At The 7th International Chemical Conference (SICC) and 12th Asia Pacific International Symposium on Capillary Electrophoresis and Microscale Separation and Analysis (APCE), December 16-19, 2012, University Town, National University of Singapore, Singapore (Sergei Manzhos). Talk

  1. A Comparative First Principles Study of Insertion of Na and Li Ions Into Bulk Si. At The 7th International Chemical Conference (SICC) and 12th Asia Pacific International Symposium on Capillary Electrophoresis and Microscale Separation and Analysis (APCE), December 16-19, 2012, University Town, National University of Singapore, Singapore (Oleksandr I. Malyi, Sergei Manzhos). Talk

  1. Roles of discount rate, risk premium, and device performance in estimating the cost of energy for photovoltaics. At the 1st Asian Quantitative Finance Conference (AQFC), January 9-11, 2013, National University of Singapore, Singapore (Sergei Manzhos). Talk

  1. First‐Principles Study of Behaviours of Metal Atoms In Si‐based Materials.  At the 3rd Molecular Materials Meeting (M3), January 14-16, 2013, Biopolis, Singapore (Oleksandr I. Malyi, Sergei Manzhos). Talk

  1. Effects of nuclear dynamics on light absorption, charge injection, recombination, and dye regeneration conditions in dye-sensitized solar cells.  At the Frühjahrstagung der Deutsche Physikalische Gesellschaft, March 10-15, 2013, Regensburg, Germany (Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita). Talk

  1. Comparative computational study of Si, Ge, and Sn as anode materials for Mg batteries.  At the Frühjahrstagung der Deutsche Physikalische Gesellschaft, March 10-15, 2013, Regensburg, Germany (Sergei Manzhos, Oleksandr I. Malyi, Teack L. Tan). Talk

  1. Comparative computational study of Li, Na, and Mg diffusion in bulk Si: influence of cooperative effects, vibrations, and atom-centered bases. At the Frühjahrstagung der Deutsche Physikalische Gesellschaft, March 10-15, 2013, Regensburg, Germany (Sergei Manzhos, Oleksandr I. Malyi, Teck L. Tan). Talk

  1. A Comparative Computational Study of Structures, Diffusion, and Interactions between Doping Atoms Li, Na, and Mg in Si. At the MRS Spring Meeting, April 1-5, 2013, San Francisco, CA, USA (Oleksandr I. Malyi, Fleur Legrain, Teck L. Tan, Sergei Manzhos). Talk

  1. In Search for Safer High Performance Anode Materials for Mg-ion Batteries: Computational Studies of Mg in Ge, Si, and Sn. At the MRS Spring Meeting, April 1-5, 2013, San Francisco, CA, USA (Oleksandr I. Malyi, Fleur Legrain, Teck L. Tan, Sergei Manzhos). Poster
  2. Diffusion of Metal Atoms in Bulk and Nanostructured Si. At the ICMAT-2013,  June 30 - July 5, 2013, Suntec, Singapore (O. I. Malyi, F. Legrain, T. L. Tan, S. Manzhos). Poster.

  1. In Search of High Performance Anode Materials for Mg Batteries: Computational Studies of Mg in Bulk Ge, Si, and Sn. At the ICMAT-2013,  June 30 - July 5, 2013, Suntec, Singapore (O. I. Malyi, F. Legrain, T. L. Tan, S. Manzhos). Talk.

  1. Effect of the Adsorption of Ethylene Carbonate on Si Surfaces on the Li Intercalation Behavior. At the ICMAT-2013,  June 30 - July 5, 2013, Suntec, Singapore (A. Carvalho, M. J. Rayson, P. Briddon, S. Manzhos). Talk.
  2.  Improving molecular dynamics simulations by including quantized vibrations: effects of temperature and deuteration on the energetics of polythiophene. At the 15th Asian Chemical Congress, August 19-23, 2013, Resorts World Sentosa, Singapore (Sergei Manzhos). Talk.
  3. Curvature drastically changes diffusion properties of Li and Na on graphene. At the 15th Asian Chemical Congress, August 19-23, 2013, Resorts World Sentosa, Singapore (Yang Wei Koh and Sergei Manzhos). Poster.
  4. Thermodynamic and kinetic limitations in the insertion of metal atoms into group IV materials. At the 15th Asian Chemical Congress, August 19-23, 2013, Resorts World Sentosa, Singapore (Fleur Legrain, Oleksandr I. Malyi,  Teck L. Tan, and Sergei Manzhos). Poster
  5. Computational Study of Mg Insertion Into Amorphous Silicon: Advantageous Energetics Over Crystalline Silicon For Mg Storage. At the 15th Asian Chemical Congress, August 19-23, 2013, Resorts World Sentosa, Singapore (Fleur Legrain, Oleksandr I. Malyi,  and Sergei Manzhos). Talk.
  6.  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). Invited talk.
  7.  Vibrational effects on storage energetics and diffusion of Li, Na, Mg in silicon anodes, 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). Poster. Best poster award.
  8.  Amorphization as a strategy for post-Li battery electrodes: comparative computational studies of Li, Na, and Mg storage in crystalline and amorphous phases of Si and TiO2, At the Singapore Battery Meeting (SGBM), February 27028, 2014, Institute of Materials Research and Engineering (IMRE), Singapore (Sergei Manzhos, Fleur Legrain, Oleksandr Malyi). Talk 
  9.  Na adsorption and diffusion on graphene: clustering, role of dispersion forces, and defects. At the ACS 247th ACS National Meeting & Exposition, March 16-20, 2014, Dallas TX, USA (Oleksandr Malyi, Kostiantyn Sopiha, Vadym Kulish, Teck L. Tan, Sergei Manzhos). Talk.

  1. Na storage and diffusion in bulk and nanostructured C, Si, Ge, and Sn-based anode materials. At the ACS 247th ACS National Meeting & Exposition, March 16-20, 2014, Dallas TX, USA (Oleksandr Malyi, Fleur Legrain, Vadym Kulish, Teck L. Tan, Sergei Manzhos). Talk.
  2.  Computational Design of Small Organic Dyes with Strong Visible Absorption by Controlled Quinoidization of the Thiophene Unit. At the 2014 MRS Spring Meeting & Exhibit, April 21-25, 2014, San Francisco CA, USA (Sergei Manzhos, Yi Yin Tan, Wei Han Tu). Talk.
  3.  Na Adsorption and Diffusion on Graphene: Clustering, Role of Dispersion Forces, and Defects. At the 2014 MRS Spring Meeting & Exhibit, April 21-25, 2014, San Francisco CA, USA (Oleksandr Malyi, Kostiantyn V Sopiha, Vadym V Kulysh, Teck L Tan, Sergei Manzhos). Talk.
  4.  Adsorption of UF6 on Graphene Derivatives as a Possible Route to 2D Enrichment: A Computational Study. At the 2014 MRS Spring Meeting & Exhibit, April 21-25, 2014, San Francisco CA, USA (Sergei Manzhos, Yang Wei Koh, Kenneth Westerman). Talk.

  1.  Phase Competition During Li, Na, and Mg Insertion in Sn: A Computational Study. At the 2014 MRS Spring Meeting & Exhibit, April 21-25, 2014, San Francisco CA, USA (Sergei Manzhos, Oleksandr Malyi, Fleur Legrain). Talk.
  2. Full-Dimensional Vibrational Calculations for Methane Using an Accurate New Potential Energy Surface. At the 69th International Symposium on Molecular Spectroscopy, June 16-20, 2014,  University of Illinois at Urbana-Champaign, IL, USA (Moumita Majumber, Richard Dawes, Xiao-Gang Wang, Tucker Carrington, Jun Li, Hua Guo, Sergei Manzhos). Talk.
  3.   Al doping improves Si storage energetics for Li, Na, and Mg. At the 14th Asian Conference on Solid State Ionics (ACSSI), June 24-27, National University of Singapore, Singapore (Fleur Legrain, Oleksandr I. Malyi, Sergei Manzhos). Poster.
  4.  Li and Na storage on TCNE: a computational study. At the 14th Asian Conference on Solid State Ionics (ACSSI), June 24-27, National University of Singapore, Singapore (Yingqian Chen, Sergei Manzhos). Poster.
  5.  A computational study comparing amorphous and crystalline TiO2 as anode materials for Li, Na, and Mg storage. At the 14th Asian Conference on Solid State Ionics (ACSSI), June 24-27, National University of Singapore, Singapore (Fleur Legrain, Oleksandr I. Malyi, Sergei Manzhos). Talk.

95. Making Si work for post-Li storage: Al doping improves insertion thermodynamics of Li, Na, and Mg, At the Materials Science Engineering (MSE 2014), September 23-35, 2014, Darmstadt, Germany (Sergei Manzhos, Fleur Legrain, Oleksandr I. Malyi). Poster.

96. Comparative computational study of Li, Na, and Mg insertion in crystalline and amorphous TiO2, At the Materials Science Engineering (MSE 2014), September 23-35, 2014, Darmstadt, Germany (Fleur Legrain, Oleksandr I. Malyi, Sergei Manzhos). Talk.

97. Ab Initio Studies of Organic Electrodes for Li and Na Ion Batteries Based on Tetracyanoethylene. At the ICCP 2014 : XII International Conference on Computational Physics, December 18-19, 2014, Bangkok, Thailand (Yingqian Chen, Sergei Manzhos). Talk.

98. Ab Initio Studies of Organic Electrodes for Li and Na Ion Batteries Based on Tetracyanoethylene. At the ICCP9 : 9th International Conference on Computational Physics, January 7-11, 2015, Singapore (Yingqian Chen, Sergei Manzhos). Talk.

99. Ab initio study of Li, Na, and Mg storage in different phases of TiO2. At the CECAM/Psi-k Research Conference: Frontiers of first-principles simulations: materials design and discovery, February 1-5, 1015, Berlin, Germany (F. Legrain, O. I. Malyi, S. Manzhos). Poster.

100. Shear-induced conformation change in α-crystalline Nylon6: a way to modulate and measure properties. At The 62nd JSAP Spring Meeting, March 11-14, 2015, Tokai University, Kanagawa, Japan (Sergei Manzhos, Saeid Arabnejad, Victor Shim, Chaobin He). Talk.

101. Amorphous carbon is a promising material for sodium ion battery anodes: a computational study. At The 62nd JSAP Spring Meeting, March 11-14, 2015, Tokai University, Kanagawa, Japan (Sergei Manzhos, Fleur Legrain, Konstantinos Kotsis). Talk.

102. Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit. At The 62nd JSAP Spring Meeting, March 11-14, 2015, Tokai University, Kanagawa, Japan (Sergei Manzhos, Wei Han Tu, Yi Yin Tan, Omkar Rege). Talk.

103. Highly accurate local pseudopotentials for large-scale materials simulations with Orbital Free Density Functional Theory. At The 62nd JSAP Spring Meeting, March 11-14, 2015, Tokai University, Kanagawa, Japan (Sergei Manzhos, Fleur Legrain). Talk.

104. Comparative first principles study for Li, Na, and Mg storage at rutile, anatase, bronze, and amorphous TiO2. At the APS March Meeting 2015, March 2-6, 2015, San Antonio TX, USA (Konstantinos Kotsis, Fleur Legrain, Sergei Manzhos). Talk.

105. First-principles study of amorphous carbon: a promising candidate for Na-ion batteries. At the APS March Meeting 2015, March 2-6, 2015, San Antonio TX, USA (Konstantinos Kotsis, Fleur Legrain, Sergei Manzhos). Poster.

106. 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.

107. 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.

108. 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.

109. 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.

110. 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.

111. 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.

112. 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.

113. 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.

114. 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.

115.  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.

116. 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.

117. 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.

118. 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.

119. 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.

120. 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

121. 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.

120. 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.

121. 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.

122. 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.

123. 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 (Nicolas Chapel, Devang Bharania, Sergei Manzhos). Poster.

124. 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.

125. 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.

126. 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.

127. 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.

128. 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.

129. 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.

130. 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.

131. 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.

132. 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.

133. 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.

134. 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.

135. 2,5-Pyridinedicarboxylates as high performance organic anode materials for Li- and Na-ion batteries. At the Organic Battery Days, Uppsala, Sweden, June 8-9, 2017 (Harihara Padhy, Abhinav Tripathi, Gajella Satyanarayana Reddy, Yingqian Chen, Johann Lueder, Sergei Manzhos, and Palani Balaya). Talk.

136. Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective. At the Organic Battery Days, Uppsala, Sweden, June 8-9, 2017 (Johann Lüder, Mun Ho Cheow and Sergei Manzhos). Poster.

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

 138. 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.

 

139. 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.

140. 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.

141. 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.

142.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.

143. 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.

144. 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.

145. 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.

146. 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.

147. Comparative computational study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on bandstructure, charge transport and optical properties. At the  27th International Photovoltaic Science and Engineering Conference (PVSEC-27), Shiga, Japan, November 12-17, 2017. (Sergei Manzhos, Amrita Pal, Lai Kai Wen, Chia Yao Jun, Il Jeon, Yutaka Matsuo). Talk. Chair of session “High Performance (Efficiency)”. Chair of session “Organic and Dye-Sensitized Solar Cells”

148. The charge state of titanium in titanium dioxide: Ti4+ is not a tenable concept. At the  27th International Photovoltaic Science and Engineering Conference (PVSEC-27), Shiga, Japan, November 12-17, 2017. (Sergei Manzhos, Daniel Koch). Poster.

149. Effects of C60, C70 packing and thermal vibrations on optical properties and band alignment in planar perovskite solar cells. At the  27th International Photovoltaic Science and Engineering Conference (PVSEC-27), Shiga, Japan, November 12-17, 2017. (Sergei Manzhos, Saeid Arabnejad, Amrita Pal, Koichi Yamashita). Poster.

150. Calculations of vibrational spectra with rectangular collocation: suitability for catalytic systems, tests of PES representations and selection of important regions of space. At the APS March Meeting 2018, Los Angeles CA, USA, March 5-9, 2018. (Sergei Manzhos, Tucker Carrington). Talk.

151. Calculations of optical properties of organic molecules and crystals avoiding some drawbacks of TD-DFT and dipole approximations*. At the APS March Meeting 2018, Los Angeles CA, USA, March 5-9, 2018. (Ang Siong Tuan, Amrita Palm, Sergei Manzhos). Poster.

152. 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. At the APS March Meeting 2018, Los Angeles CA, USA, March 5-9, 2018. (Yingqian Chen, Johann Lueder, Ng Mai Fai, Michael Sullivan, Sergei Manzhos). Poster.

153. Ab initio studies of aluminium insertion into amorphous vs crystalline VO2 : improvements in voltage and energy density. At the APS March Meeting 2018, Los Angeles CA, USA, March 5-9, 2018. (Vadym Kulish, Daniel Koch, Sergei Manzhos). Poster.

154. Ab initio studies of aluminum insertion into amorphous vs crystalline VO2: improvements in voltage and energy density. At the 65th JSAP Spring Meeting, Tokyo, Japan, March 17-20, 2018 (Vadym Kulish, Daniel Koch, Sergei Manzhos). Talk.

155. Calculations of optical properties of organic molecular aggregates aiming to avoid some drawbacks of TD-DFT and the dipole approximation. At the 65th JSAP Spring Meeting, Tokyo, Japan, March 17-20, 2018 (Ang Siong Tuan, Amrita Pal, Sergei Manzhos). Talk.

156. A combined molecular dynamics and Density Functional Tight Binding Study in solid state polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries. At the 65th JSAP Spring Meeting, Tokyo, Japan, March 17-20, 2018 (Yingqian Chen, Johann Lueder, Man-Fai Ng, Michael Sullivan, Sergei Manzhos). Talk.

157. Ab initio exploration of diamond doping and its possible effect on mechanical properties. At the 65th JSAP Spring Meeting, Tokyo, Japan, March 17-20, 2018 (Li Hao, Johann Lueder, Wang Hao, Sergei Manzhos). Poster.

158. The mismatch between charge and formal oxidation state of titanium in titanium dioxide and its implications towards our view of redox processes. At the 2008 MRS Spring Meeting & Exhibit, Phoenix AZ, USA, April 2-6, 2018. (Daniel Koch, Pavlo Golub, Sergei Manzhos). Talk.

 

159. Improvements in energetics and voltage of aluminum insertion by amorphization of vanadium dioxide. At the 2008 MRS Spring Meeting & Exhibit, Phoenix AZ, USA, April 2-6, 2018. (Vadym Kulish, Daniel Koch, Sergei Manzhos). Talk.

 

160. A first-principles study of the potassium insertion in crystalline vanadium oxide phases as possible potassium-ion battery cathode materials. At the 2008 MRS Spring Meeting & Exhibit, Phoenix AZ, USA, April 2-6, 2018. (Daniel Koch, Vadym Kulish, Sergei Manzhos). Talk.

161. Rectangular collocation for solution of the Schrödinger equation. At the 101st Canadian Chemistry Conference and Exhibition (CSC 2018), Edmonton AB, Canada, May 27-31, 2018 (Sergei Manzhos, Tucker Carrington). Talk.

162. Doped vanadia for higher-voltage multivalent batteries: a computational study. At the 101st Canadian Chemistry Conference and Exhibition (CSC 2018), Edmonton AB, Canada, May 27-31, 2018 (Daniel Koch, Kondo Ryutaro, Sergei Manzhos). Poster.

163. Ab initio based design approaches for organic magnesium ion cathode materials. At the 101st Canadian Chemistry Conference and Exhibition (CSC 2018), Edmonton AB, Canada, May 27-31, 2018 (Johann Lueder, Yingqian Chen, Sergei Manzhos). Poster.

164. A multimode-like selection of centers of Gaussian functions when computing vibrational spectra using collocation. At the International Symposium on Molecular Spectroscopy, 73rd meeting (ISMS), Champaign-Urbana IL, USA, June 18-22, 2018 (Sergei Manzhos, Xiaogang Wang, Tucker Carrington). Talk.

165. Neural Network vs Gaussian Process regression for representing potential energy surfaces. At the International Symposium on Molecular Spectroscopy, 73rd meeting (ISMS), Champaign-Urbana IL, USA, June 18-22, 2018 (Sergei Manzhos, Aditya Kamath, Rodrigo Vargas-Hernandes, Tucker Carrington, Roman Krems). Talk.

166. The effect of p-doping on vanadium pentoxide monolayers as cathode materials for magnesium-ion batteries studied from first principles, At the CMCEE-2018, Singapore, July 22-27, 2018 (Kondo Ryutaro, Daniel Koch, Sergei Manzhos). Talk.

167. Rational design approaches for organic magnesium ion cathode materials. At the Materials Challenges in Alternative and Renewable Energy (MCARE 2018), Vancouver BC, Canada, August 20-23, 1028 (Johann Lueder, Yingqian Chen, Sergei Manzhos). Talk.

168. Performance of planar perovskite solar cells with mixed C60/C60 electron transport layer: an ab initio rationalization. At the 79th JSAP Autumn Meeting, Nagoya, Japan, September 18-21, 2018 (Amrita Pal, Sergei Manzhos, Hao-Sheng Lin, Il Jeon, Rong Xiang, Seungju Seo, Jin-Wook Lee, Chao Li, Mark Goorsky, Yang Yang, Shigeo Maruyama, Yutaka Matsuo). Talk.

169. Study of the calcium insertion in layered and non-layered vanadium oxide phases from first principles. At the 79th JSAP Autumn Meeting, Nagoya, Japan, September 18-21, 2018 (Daniel Koch, Sergei Manzhos). Poster.

170. Machine learning of kinetic energy density functionals for large-scale ab initio modeling. At the 79th JSAP Autumn Meeting, Nagoya, Japan, September 18-21, 2018 (Pavlo Golub, Sergei Manzhos). Talk.

171. Neural network fitted kinetic energy densities of different classes of materials. At Quantum International Frontiers 2018, Changsha, Hunan, China, October 17-21, 2018 (Pavlo Golub, Sergei Manzhos). Poster.

172. Combined Density Functional Tight Binding – Density Functional Theory investigation of effects of nuclear motion on charge transport in C60 and C70. At the 66th JSAP Spring Meeting, Tokyo, Japan, March 9-12, 2019 (Saeid Arabnejad, Amrita Pal, Koichi Yamashita, Sergei Manzhos). Talk.

173. Lithium, sodium and magnesium insertion in brookite TiO2: a comparative computational study. At the 66th JSAP Spring Meeting, Tokyo, Japan, March 9-12, 2019 (Daniel Koch, Sergei Manzhos). Poster.

174. Enhanced spectroscopic detection of molecules combining IR spectroscopy with signal processing. At the 66th JSAP Spring Meeting, Tokyo, Japan, March 9-12, 2019 (Yong Boon Tan, Rongde Ian Tay, Liang Yi Loy, Ke Fun Aw, Zhi Li Ong, Sergei Manzhos). Talk.

175. The role of solvent charge donation in the stabilization of metal ions in aqueous solution, At the 99th Chemical Society of Japan Annual Meeting, Kobe, Japan, March 16-19, 2019 (Daniel Koch, Sergei Manzhos) Poster.

176. Can p-doping of transition metal oxide cathodes increase achievable voltages of metal-ion batteries with multivalent metals? At the 99th Chemical Society of Japan Annual Meeting, Kobe, Japan, March 16-19, 2019 (Daniel Koch, Sergei Manzhos) Talk.

177. Electrochemical performance of VO2(B) as sodium-ion battery cathode: a combined experimental and theoretical study. At the 10th International Conference on Materials for Advanced Technologies (ICMAT), Singapore, June 23-28, 2019 (Daniel Koch, Shaikshavali Petnikota, Zhou Yang, Madhavi Srinivasan, Sergei Manzhos). Talk.

 

178. The influence of metal d orbitals on binding and ligand stretch frequencies in carbonyl complexes. At the 10th International Conference on Materials for Advanced Technologies (ICMAT), Singapore, June 23-28, 2019 (Daniel Koch, Yingqian Chen, Pavlo Golub, Sergei Manzhos). Talk.

179. Rectangular collocation for solution of the Schrödinger equation with collocation point set optimization. At the Quantum International Frontiers, Shanghai University, Shanghai, China, November 18-22, 2019 (Pavlo Golub, Sergei Manzhos). Poster.

180. Has the ubiquitous use of plane wave DFT codes distorted the perception of functional behavior and of the need for +U? At the 2019 MRS Fall Meeting, Boston MA, USA, December 1-6, 2019 (Daniel Koch, Sergei Manzhos). Talk.

 

181. On the proximity of formamidinium-centered states in formamidinium-doped methylammonium lead iodide and formamidinium lead iodide. At the 2019 MRS Fall Meeting, Boston MA, USA, December 1-6, 2019 (Sergei Manzhos, Giacomo Giorgi). Poster.

 

182. Modeling of aggregate state effects on electronic properties of hole transporting materials for perovskite solar cells. At the 2019 MRS Fall Meeting, Boston MA, USA, December 1-6, 2019 (Yingqian Chen, Qian Liu, Aidan Brock, Steven Bottle, John Bell, John McMurtrie, Prashant Sonar, Sergei Manzhos). Poster.

183. Role of organic cation-centered states in formamidinium lead iodide. At the 18th Asian Chemical Congress, Taipei, Taiwan, December 8-12, 2019 (Sergei Manzhos, Giacomo Giorgi). Talk.

 

184. Lithiation of C60 and nitrogen- and boron-doped C60: what can be learned from a molecular model. At the 18th Asian Chemical Congress, Taipei, Taiwan, December 8-12, 2019 (Yingqian Chen, Chae-Ryong Cho, Sergei Manzhos). Poster.

185. First-principle insights into molecular design for high-voltage organic electrode materials for Mg based batteries. At the 18th Asian Chemical Congress, Taipei, Taiwan, December 8-12, 2019 (Johann Lüder, Sergei Manzhos). Talk.

186. Is n- and p- substitutionally doped C60 a promising material for Li ion batteries? A mechanistic study. At the 44th International Conference and Exposition on Advanced Ceramics and Composites (ICACC 2020), Daytona Beach FL, USA, January 26-31, 2020 (Daniel Koch, Sergei Manzhos). Talk.

187. Reproducing correct electronic structure of strongly correlated transition metal oxides is possible without Hubbard correction or with much smaller values thereof than is commonly believed. At the Japan Physical Society Annual Meeting, Nagoya, Japan, March 16-19, 2020 (Daniel Koch, Sergei Manzhos). Talk.[1]

 

188. On the potential of achieving voltage increase in metal-ion batteries by p doping of different types of oxides: a theoretical perspective. At the 100th Chemical Society of Japan Annual Meeting, Tokyo, Japan, March 22-25, 2020. (Daniel Koch, Sergei Manzhos). Talk.[2]

 

189. First-principles study of the electrochemical sodiation of rutile-type vanadium dioxide. At the 100th Chemical Society of Japan Annual Meeting, Tokyo, Japan, March 22-25, 2020. (Daniel Koch, Sergei Manzhos). Poster.2

 

190. Rutile VO2: cathode or anode for Na ion batteries? – an ab initio study. At the 67th JSAP Spring Meeting, Tokyo, Japan, March 12-15, 2020. (Daniel Koch, Sergei Manzhos). Talk.2

 

191. The Hubbard correction may not be needed where it is commonly used and may be useful where one would not expect. At the 67th JSAP Spring Meeting, Tokyo, Japan, March 12-15, 2020. (Daniel Koch, Sergei Manzhos). Talk.2

191. The ubiquitous occurrence of oxygen redox in battery cathodes. At the 45th International Conference and Exposition on Advanced Ceramics (ICACC 2021), virtual, February 8-12, 2021 (Daniel Koch, Sergei Manzhos). Talk.

192. High dimensional model representation with machine-learned component functions: a powerful tool to learn multivariate functions from sparse data. At the APS March Meeting 2021, virtual, March 15-19, 2021 (Mohamed Ali Boussaidi, Owen Ren, Dmitry Voytsekhovsky, Sergei Manzhos). Talk.

 

193. Studying the metal-insulator transition of VO2 with GGA. At the APS March Meeting 2021, virtual, March 15-19, 2021 (Daniel Koch, Kumar Prabhakaran, Mohamed Chaker, Sergei Manzhos). Poster.

194. Modeling metal-insulator transition of VO2 with GGA with small Hubbard parameters. At the 2021 MRS Spring Meeting & Exhibit, April 17-23, 2021 (Daniel Koch, Kumar Prabhakaran, Mohamed Chaker, Sergei Manzhos). Talk.

195. High Dimensional Model Representation - Gaussian Process Regression - a powerful tool to learn multivariate functions from sparse data. At the 2021 MRS Spring Meeting & Exhibit, April 17-23, 2021 (Mohamed Ali Boussaidi, Owen Ren, Dmitry Voytsekhovsky, Sergei Manzhos). Talk.

196. 地理情報による影の影響の計算と将来シナリオに基づく太陽光発電導入ポテンシャル算出. At the 52nd Autumn Meeting of the Society of Chemical Engineers of Japan, September 22-24, 2021, Okayama University, Okayama, Japan (K. Hasegawa, S. Manzhos, M. Ihara). Talk.

 

197. 年間データの重回帰分析と動作原理に基づくモデルによる影を含む太陽電池発電量の予測. At the 52nd Autumn Meeting of the Society of Chemical Engineers of Japan, September 22-24, 2021, Okayama University, Okayama, Japan (N. Otoshi, T. Okubo, K. Hasegawa, S. Manzhos, M. Ihara). Talk.

 

198. エネルギーデータを用いた電力需要予測におけるガウス過程回帰と線形回帰の比較. At the 52nd Autumn Meeting of the Society of Chemical Engineers of Japan, September 22-24, 2021, Okayama University, Okayama, Japan (E. Sasaki, K. Hasegawa, S. Manzhos, M. Ihara). Talk.

 

199. カーボン空気二次電池システムの蓄電技術における特長と充放電特性. At the 52nd Autumn Meeting of the Society of Chemical Engineers of Japan, September 22-24, 2021, Okayama University, Okayama, Japan (K. Kameda, K. Hasegawa, S. Manzhos, M. Ihara). Talk.

 

200. 炭化水素直接利用SOFC 燃料極における新規熱分解・電気化学反応活性分離評価手法. At the 52nd Autumn Meeting of the Society of Chemical Engineers of Japan, September 22-24, 2021, Okayama University, Okayama, Japan (Y. Iida, K. Kameda, K. Hasegawa, S. Manzhos, M. Ihara). Talk.

201. Structured Gaussian Process Regression models to address difficulties in modeling very high dimensional data with product kernels. At the 2021 MRS Fall Meeting & Exhibit, Boston MA, USA & virtual, November 29 – December 8, 2021. (E. Sasaki, M. Ihara, S. Manzhos) Talk.

 

202. Local Gaussian process regression for interatomic potentials. At the 2021 MRS Fall Meeting & Exhibit, Boston MA, USA & virtual, November 29 – December 8, 2021. (S. Hill, T. Carrington, S. Manzhos, M. Ihara) Talk.

 

203. Role of amorphous silica interlayer in enhancing the performance of perovskite/silicon tandem Solar Cells. At the 2021 MRS Fall Meeting & Exhibit, Boston MA, USA & virtual, November 29 – December 8, 2021. (G. Budiutama, S. Manzhos, M. Ihara). Poster.

204. Modeling the metal-insulator transition in vanadium dioxide from first principles: how local minima in DFT+U can affect conclusions. At the 46th International Conference and Expo on Advanced Ceramics and Composites (ICACC2022), January 24-28, 2022. (D. Koch, S. Manzhos, M. Chaker). Talk.

205. Modeling of the effects of porosity and passivation on porous silicon. At the 87th Annual Meeting of the Society of Chemical Engineers of Japan, March 16-18, 2022, Kobe, Japan (P. Sundarapura, S. Manzhos, M. Ihara). Talk.

 

206. Investigating the structural change of PbI2-rich perovskite solar cells after storage. At the 87th Annual Meeting of the Society of Chemical Engineers of Japan, March 16-18, 2022, Kobe, Japan (R. Li, K. Hasegawa, S. Manzhos, M. Ihara, K. Waki). Talk.

 

207. Evaluation of the impact of introduction of photovoltaic power due to the system constraints in the distribution network substation using an economic optimization model. At the 87th Annual Meeting of the Society of Chemical Engineers of Japan, March 16-18, 2022, Kobe, Japan (M. Oya, K. Hasehawa, H. Hamasaki, S. Manzhos, M. Ihara). Talk.

 

208. Study on activity of citric acid-decorated carbon nanotubes for oxygen reduction reaction. At the 87th Annual Meeting of the Society of Chemical Engineers of Japan, March 16-18, 2022, Kobe, Japan (K. Chen, K. Hasegawa, S. Manzhos, M. Ihara, K. Waki). Talk.

 

209. Enlargement of perovskite grain by high-speed heat treatment with low thermal decomposition for perovskite solar cell application. At the 87th Annual Meeting of the Society of Chemical Engineers of Japan, March 16-18, 2022, Kobe, Japan (J. Yasumoto, K. Suzuki, G. Budiutama, K. Hasegawa, S. Manzhos, M. Ihara). Poster.

 

210. Study of perovskite-type proton conductor search by applying machine learning to valence bond method. At the 87th Annual Meeting of the Society of Chemical Engineers of Japan, March 16-18, 2022, Kobe, Japan (T. Ariga, K. Kameda, E. Sasaki, K. Hasegawa, S. Manzhos, M. Ihara). Poster.

 

211. Study of machine learning using irradiation estimation model and measured values for predicting PV power generation including shadows. At the 87th Annual Meeting of the Society of Chemical Engineers of Japan, March 16-18, 2022, Kobe, Japan (N. Otoshi, T. Okubo, K. Hasegawa, S. Manzhos, M. Ihara). Poster.

212. Modeling of the effects of porosity and passivation on porous silicon. At the 2022 MRS Spring Meeting & Exhibit, May 8-13, 23-25, Honolulu HI, USA (P. Sundarapura, S. Manzhos, M. Ihara). Poster.

213. Density functional tight binding modeling of porous silicon for all-silicon tandem solar cells. At the Canadian Chemistry Conference and Exhibition (CSC CCCE 2022), June 13-17, 2022, Calgary AB, Canada (P. Sundarapura, M. Ihara, S. Manzhos). Talk.

 

214. Machine learning based enhancement of the bond valence method for rapid screening of solid state ionic conductors. At the Canadian Chemistry Conference and Exhibition (CSC CCCE 2022), June 13-17, 2022, Calgary AB, Canada (T. Ariga, K. Kameda, M. Ihara, S. Manzhos). Talk.

215. Hybrid Density Functional based Tight Binding - molecular mechanics approach with machine learned potentials for large-scale materials modeling. At the 2022 MRS Fall Meeting & Exhibit, Boston MA, USA, November 27 - December 8, 2022 (G. Budiutama, S. Manzhos, M. Ihara). Talk.

216. Investigation of expressive power of a neural network architecture suited for optical neural networks. At the SPIE/COS Photonics Asia 2022, December 5-11, 2022 (G. Budiutama, S. Manzhos, M. Ihara). Talk.

[1] Conference held in digital format due to COVID-19 outbreak.

[2] Conference canceled due to COVID-19 outbreak but deemed to have been held.