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Computational and Theoretical Chemistry
Results: 190

#	Item
81	THE JOURNAL OF CHEMICAL PHYSICS 135, [removed]Time-dependent density functional theory based Ehrenfest dynamics Fan Wang,1,2 Chi Yung Yam,2 LiHong Hu,2,3 and GuanHua Chen2,a) 1 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-11-17 00:30:44 Theoretical chemistry Computational chemistry Computational physics Atomic physics Time-dependent density functional theory Hartree–Fock method Density functional theory Molecular dynamics Matrix Chemistry Physics Quantum chemistry
82	Chemical Physics Letters[removed]–321 www.elsevier.com/locate/cplett Linear regression correction to ﬁrst principle theoretical calculations – Improved descriptors and enlarged training set Xue-Mei Duan a, Zh Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Chemical bonding Computational chemistry Atomic physics Hybrid functional Density functional theory Electronic correlation Basis set Resonance Chemistry Physics Quantum chemistry
83	PHYSICAL REVIEW B 76, 045114 共2007兲 Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems Fan Wang, Chi Yung Yam, and GuanHua Chen* Department of Chemistry, Th Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Computational chemistry Quantum chemistry Theoretical chemistry Matrix theory Numerical linear algebra Matrix Time-dependent density functional theory Eigenvalues and eigenvectors Diagonalizable matrix Algebra Mathematics Linear algebra
84	THE JOURNAL OF CHEMICAL PHYSICS 128, 234108 共2008兲 The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field Wangshen Xie, Lingchun Song, Donald Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Theoretical chemistry Basis set Hartree–Fock method Tight binding Atomic orbital Molecular orbital Molecular dynamics Conjugated system Force field Chemistry Quantum chemistry Computational chemistry
85	PHYSICAL REVIEW B 87, [removed]First-principles time-dependent quantum transport theory Yu Zhang, Shuguang Chen, and GuanHua Chen* Department of Chemistry, The University of Hong Kong, Hong Kong, China (Received 21 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2013-04-11 11:00:48 Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Chemistry Physics Computational chemistry
86	Chemical Physics Letters[removed]–130 www.elsevier.com/locate/cplett Neural network correction for heats of formation with a larger experimental training set and new descriptors Xue-Mei Duan a, Zhen-Hua Li a,b, G Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:09 Computational chemistry Density functional theory Hybrid functional Basis set Quantum chemistry composite methods Chemistry Theoretical chemistry Quantum chemistry
87	Resume Name Prof. GuanHua Chen Research Interests Theoretical and computational chemistry, theoretical biophysics, and materials science. In particular, electronic and nuclear dynamics of organic Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-06-08 20:25:46 William Andrew Goddard III Chen Academia
88	Cosponsored symposia Pushing the Envelope (PHYS): Theresa Windus & Mark Gordon Reduced Density Matrices in Quantum Chemistry and Physics (PHYS): David Add to Reading List Source URL: www.exeresearch.com Language: English - Date: 2012-03-26 07:02:54 Proteomics Protein structure Drug discovery Computational chemistry Theoretical chemistry DIMA High-throughput screening Chemical Computing Group Science Chemistry Biology
89	Board Endorsed December[removed]ANU SECONDARY COLLEGE CHEMISTRY ANU (The name of the H course on the Year 12 Certificate and Tertiary Entrance Statement should Add to Reading List Source URL: www.bsss.act.edu.au Language: English - Date: 2014-11-20 17:38:19 Stereochemistry Theoretical chemistry Computational chemistry Orbital hybridisation Molecular orbital Chemical bond VSEPR theory Bhopal School of Social Sciences Atomic orbital Chemistry Quantum chemistry Chemical bonding
90	University of Zurich Zurich Open Repository and Archive Winterthurerstr. 190 CH-8057 Zurich http://www.zora.uzh.ch Add to Reading List Source URL: www.zora.uzh.ch Language: English - Date: 2010-11-29 09:01:50 Theoretical chemistry Density functional theory Molecular modelling Quantum chemistry Molecular dynamics CP2K Ab initio quantum chemistry methods Force field Michele Parrinello Chemistry Science Computational chemistry

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