Recent site activity

Publications

  1. Z. F. Liu*, W. L. Yim, J. S. Tse and J. Hafner. “Ab Initio Molecular Dynamics Study on Agn (n=4,5,6).” Eur. Phys. J. D. 10: 105-114, 2000. DOI: 10.1007/s100530050530
  2. Wai-Leung Yim and Zhi-Feng Liu*. “Application of Ab Initio Molecular Dynamics for A Priori Elucidation of the Mechanism in Unimolecular Decomposition: The Case of 5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO).” J. Am. Chem. Soc. 123: 2243-2250, 2001. DOI: 10.1021/ja0019023
  3. Wai-Leung Yim, X. G. Gong and Zhi-Feng Liu*. “Chemisorption of NO2 on Carbon Nanotubes.” J. Phys. Chem. B. 107: 9363-9369, 2003. DOI: 10.1021/jp027647l
  4. Siu-Pang Chan, Wai-Leung Yim, X. G. Gong and Zhi-Feng Liu*. “Carbon Nanotube Bundles Under High Pressure: Transformation to Low-symmetry Structures.” Phys. Rev. B. 68: 075404, 2003 (see also Virtual Journal of Nanoscale Science & Technology 8(8): 2003). DOI: 10.1103/PhysRevB.68.075404
  5. Wai-Leung Yim, Oleg Byl, John T. Yates, Jr. and J. Karl Johnson*. “Vibrational Behavior of Adsorbed CO2 on Single-Walled Carbon Nanotubes.” J. Chem. Phys. 120: 5377-5386, 2004 (see also Virtual Journal of Nanoscale Science & Technology 9(11): 2004). DOI: 10.1063/1.1648017
  6. Wai-Leung Yim and Zhi-Feng Liu*. “A Reexamination of the Chemisorption and Desorption of Ozone on the Exterior of a (5,5) Single-walled Carbon Nanotube.” Chem. Phys. Lett. 398: 297-303, 2004. DOI: 10.1016/j.cplett.2004.09.082
  7. Wai-Leung Yim, Oleg Byl, John T. Yates, Jr. and J. Karl Johnson*. “Dimensional Effects on the LO-TO Splitting of CF4: First-Principles and Infrared Absorption Studies .” J. Am. Chem. Soc. 127: 3198-3206, 2005. DOI: 10.1021/ja043540v
  8. Oleg Byl, Jinchen Liu, Yang Wang, Wai-Leung Yim, J. Karl Johnson, John T. Yates, Jr.* “Unusual Hydrogen Bonding in Water-filled Carbon Nanotubes.” J. Am. Chem. Soc. 128: 12090-12097, 2006. DOI: 10.1021/ja057856u
  9. Wai-Leung Yim, Tobias Nowitzki, Mandus Necke, Hanno Schnars, Patricia Nickut, Jürgen Biener, Monika M. Biener, Volkmar Zielasek*, Katharina Al-Shamery, Thorsten Klüner, and Marcus Bäumer*, “Universal Phenomena of CO Adsorption on Gold Surfaces with Low-coordinated Sites.” J. Phys. Chem. C 111: 445-451, 2007. DOI: 10.1021/jp0665729
  10. Daniela Fenske, Wai-Leung Yim, Stefanie Neuendorf, Dirk Hoogestraat, Denis Greshnykh, Holger Borchert, Thorsten Klüner, Katharina Al-Shamery*. “Pitfalls in Interpreting Temperature Programmed Desorption Spectra of Alloys: the CoPt/CO puzzle.” ChemPhysChem. 8: 654-656, 2007. DOI: 10.1002/cphc.200700004
  11. Wai-Leung Yim* and Thorsten Klüner*. “Atoms-In-Molecules Analysis For Planewave DFT Calculations – A Numerical Approach on a Successively Interpolated Charge Density Grid.” J. Comput. Chem. 29: 1306-1315, 2008. DOI: 10.1002/jcc.20889
  12. Wai-Leung Yim and Thorsten Klüner*. “Promoting O2 Activation on Noble Metal Surfaces.” J. Catal. 254: 349-354, 2008. DOI: 10.1016/j.jcat.2008.01.018
  13. Wai-Leung Yim and Thorsten Klüner*. “Role of Electrostatic Interactions on Engineering Reaction Barriers: The Case of CO Dissociation on Supported Cobalt Particles.” J. Chem. Theory Comput. 4: 1709-1717, 2008. DOI: 10.1021/ct800243y
  14. Hao-yang Wang, Wai-Leung Yim, Thorsten Kluner and Jürgen O. Metzger*. ESI-MS Studies and Calculations on Alkali Metal Adduct Ions of Ruthenium Olefin Metathesis Catalysts and Their Catalytic Activity in Metathesis Reactions.” Chem. Eur. J. 15: 10948-10959, 2009. DOI: 10.1002/chem.200900565
  15. Wai-Leung Yim and J. Karl Johnson*. “Ozone Oxidation of Single Walled Carbon Nanotubes from Density Functional Theory.” J. Phys. Chem. C 113: 17636-17642, 2009. DOI: 10.1021/jp908089c
  16. Bai-Hai Li, Wai-Leung Yim, Qiu-Ju Zhang and Liang Chen*. “A Comparative Study of Hydrogen Spillover on Pd and Pt Decorated MoO3(010) Surfaces from First Principles.” J. Phys. Chem. C 114: 3052-3058, 2010. DOI: 10.1021/jp9098396
  17. Wai-Leung Yim* and Thorsten Klüner. “Understanding of Adsorption and Catalytic Properties of Bimetallic Pt-Co Alloy Surfaces From First Principles – Insights From Disordered Alloy Surfaces.” J. Phys. Chem. C 114: 7141-7152, 2010. DOI: 10.1021/jp101602b
  18. Wai-Leung Yim, John S. Tse* and Toshiaki Iitaka. “Pressure-Induced Intermolecular Interactions in Crystalline Silane-Hydrogen.” Phys. Rev. Lett. 105: 215501, 2010. DOI: 10.1103/PhysRevLett.105.215501
  19. Wai-Leung Yim* and Thorsten Klüner. “Lattice Stability of Si[100] Wires From First Principles.” J. Phys. Chem. C 115: 3286-3290, 2011. DOI: 10.1021/jp110500d
  20. Yi Zhao, Wai-Leung Yim, Chong Kiat Tan and Ying-Yeung Yeung*. "An Unexpected Oxidation of Unactivated Methylene C-H Using DIB/TBHP Protocol." Org. Lett. 13: 4308, 2011. DOI: 10.1021/ol2016466
  21. Wai-Leung Yim* and Thorsten Klüner. Electronic and Lattice Instability and its Relaxation Mechanism in Pt-Co interfaces.” Phys. Rev. B 85: 035435, 2012. DOI: 10.1103/PhysRevB.85.035435
  22. Hao-Yang Wang, Wai-Leung Yim, Yin-Long Guo and Jürgen O. Metzger*. “ESI-MS Studies and Calculations on 2nd Generation Grubbs and of Hoveyda-Grubbs Ruthenium Olefin Metathesis Catalysts.” Organometallics 31: 1627-1634, 2012. DOI: 10.1021/om200562c
  23. Hongliang Shi, Niloofar Zarifi, Wai-Leung Yim and John S. Tse*. "Electronic Band Structure of the High Pressure Cubic Phase of AlH3." J. Phys.: Conf. Ser. 377: 012093, 2012.
  24. Jianhui Yang, Bo Li, Qiuju Zhang, Wai-Leung Yim and Liang Chen*. “Catalytic Oxygen Activation on Helical Gold Nanowires.” J. Phys. Chem. C 116: 11189-11194, 2012. DOI: 10.1021/jp302865z
  25. Bun Chan* and Wai-Leung Yim*. Accurate Computation of Cohesive Energies for Small to Medium Sized Gold Clusters.” J. Chem. Theory Comput. 9: 1964-1970, 2013. DOI: 10.1021/ct400047y
  26. Wai-Leung Yim* and Thorsten Klüner. Substrate Mediated Short- and Long-range Adsorption Patterns of CO on Ag(110).” Phys. Rev. Lett. 110: 196101, 2013. DOI:
  27. Yuanzheng Chen, Xiaoxiang Xi, Wai-Leung Yim, Feng Peng, Yanchao Wang*, Hui Wang, Yanming Ma*, Guangtao Liu, Chenglin Sun, Chunli Ma, Zhiqiang Chen and Helmuth Berger. "High-Pressure Phase Transitions and Structures of Topological Insulator BiTeI." J. Phys. Chem. C 117: 25677-25683, 2013. DOI: 10.1021/jp409824g
  28. Xingzhu Wang, Jing Yang, Hao Yu, Feng Li, Li Fan, Wen Sun, Yeru Liu, Zhen Yu Koh, Jiahong Pan, Wai-Leung Yim, Lei Yan* and Qing Wang*. "A Benzothiazole-cyclopentadithiophene Bridged D-A-pi-A Sensitizer with Enhanced Light Absorption for High Efficiency Dye-sensitized Solar Cells." Chem. Comm. 50: 3965-3968, 2014. DOI: 10.1039/C4CC00577E
Meetings & Talks
  1. Dailian Institute of Chemical Physics, June 2001, “Ab Initio Molecular Dynamics Study for Reaction Mechanism Elucidations”. (Invited talk)
  2.  Annual AIChE Meeting, Nov 2003, “Vibrational Behavior of Adsorbed CO2 on Single-Walled Carbon Nanotubes”. (Talk)
  3.  AVS Annal Meeting, Nov 2003, “Vibrational Behavior of Adsorbed CO2 on Single-Walled Carbon Nanotubes”. (Talk)
  4.  Central ACS Meeting 2003, “Dimensional Effects on the LO-TO Splitting of CF4 in Condensed Phase”. (Poster)
  5.  Hanse Wissenschaftskolleg, Feb 2006, “CO Chemisorption on Pt-Co Alloy Surface: Composition and Ordering Effects of Pt-Co From First-Principles”. (Poster)
  6. Symposium on Theoretical Chemistry, Sep 2006, “Tuning Adsorption and Catalytic Properties of Pt-Co Alloy Surfaces From First Principles”. (Poster)
  7. IBM Research Laboratory in Beijing, July 2007, “Studying Chemical and Physical Properties on Surfaces by Ab Initio Methods”. (Talk)
  8. Institute of High Performance Computing in Singapore, Oct 2008, “Illustration of Chemical Bonding and its Guidance to Rational Materials Design”. (Talk)
  9. School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, Mar 2009, “Illustration of Chemical Bonding and its Guidance to Rational Materials Design”. (Talk)
  10. ICMAT 2009 Meeting, “Lattice Dynamics of Co/Pt(111) Interfaces From First Principles”. (Poster)
  11. Institute of High Performance Computing in Singapore, Sept 2009, “Hydrogen Storage by Single-walled Boron Nitride Nanotubes: An Ab Initio Thermodynamical Study”. (Talk)
  12. ICESS11 Meeting, Nara, Japan, Oct 2009, “Lattice Dynamics of Co/Pt(111) Interfaces From First Principles”. (Poster)
  13. High Performance Computing Center Stuttgart, Oct 2009, “H2 Carrying Capacity by Considering Charging and Discharging Processes – Case Studies on Small Carbon- and Boron Nitride Nanotubes”. (Poster)
  14. Institute of High Performance Computing in Singapore, Feb 2011, "Vibrational Spectroscopies in Materials Sciences". (Talk)
  15. ECOSS28 meeting, Wroclaw, Poland, Aug 2011, "Anomaly of adsorbate dynamics at Ag(110) surfaces". (Talk)
  16. Department of Chemistry, The Chinese University of Hong Kong, Sep 2011, "Characterizations of Materials from First Principles". (Invited talk)
  17. Department of Chemical & Biomolecular Engineering, National University of Singapore, Nov 2011, “Unravelling Molecular Interaction Mechanisms: Bonding and Spectroscopic Features”. (Invited talk)
  18. Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Nov 2011, “Unravelling Molecular Interaction Mechanisms: Bonding and Spectroscopic Features”. (Invited talk)
  19. Department of Physics, University of Science and Technology of China, Nov 2011, “Unravelling Molecular Interaction Mechanisms: Bonding and Spectroscopic Features”. (Invited talk)
  20. Institute of High Performance Computing in Singapore, May 2012, "Energy Research by Ab Initio Method". (Talk)
  21. Department of Physics, Lancaster University, United Kingdom, Aug 2012, "Molecular Interaction of Hydrogen Under Pressure." (Invited talk)
  22. CMD24 meeting, Edinburgh, United Kingdom, Sep 2012, "Electronic and Lattice Instability and its Relaxation Mechanism in Pt-Co Interfaces." (Talk)
  23. Graphene Research Center, National University of Singapore, Oct 2012, "Molecular Interaction of Hydrogen Under Pressure." (Invited talk)
  24. APS March meeting, Baltimore, US, March 2013, "Substrate Mediated Short Range and Long Range Adsorption Patterns of CO on Ag(110)." (Talk)
  25. IBM-A*STAR Workshop, Singapore, Dec 2013. (Talk)
  26. Department of Materials Science and Engineering, Nanyang Technological University, Singapore, Dec 2013, "First Principles Study of Nanomaterials for Energy Conversion." (Invited talk)
  27. Institute of High Performance Computing in Singapore, Research Highlights Series, July 2014, "Substrate Mediated Short- and Long-Range Adsorption Patterns of CO on Ag(110). " (Talk)
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