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Computational and Theoretical Chemistry
Results: 190

#	Item
71	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
72	32ème forum ORAP F R O M R E S E AR C H T O I N D U S T R Y 10 octobre 2013 – Maison de la Simulation, Saclay, France ELECTRONIC STRUCTURE CALCULATIONS Add to Reading List Source URL: www.irisa.fr Language: English - Date: 2013-10-14 08:00:36 Theoretical chemistry Quantum chemistry Computational chemistry Computational physics Kohn–Sham equations Schrödinger equation Electron Eigenvalues and eigenvectors Time-dependent density functional theory Physics Chemistry Density functional theory
73	Chemical Physics Letters–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
74	THE JOURNAL OF CHEMICAL PHYSICS 135, 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
75	Submitted to Journal of Chemical Theory and Computation rR Fo An Effective Hamiltonian Molecular Orbital©¤Valence Bond (MOVB) Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:07 Chemical bonding Theoretical chemistry Molecular physics Ab initio quantum chemistry methods Valence bond theory Localized molecular orbitals Chemical bond Resonance Multi-configurational self-consistent field Chemistry Quantum chemistry Computational chemistry
76	Article pubs.acs.org/JPCA Alternative Approach to Chemical Accuracy: A Neural NetworksBased First-Principles Method for Heat of Formation of Molecules Made of H, C, N, O, F, S, and Cl Jian Sun,,† Jiang Wu,† Tao Song Add to Reading List Source URL: yangtze.hku.hk Language: English* - Date: 2014-09-03 08:10:08 Bond-dissociation energy Theoretical chemistry Computational chemistry Hybrid functional
77	J. Phys. Chem. A XXXX, xxx, 000 A On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory† Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Computational chemistry Chemical bonding Theoretical chemistry Quantum mechanics Diabatic Resonance Molecular orbital theory Valence bond theory Chemical bond Chemistry Physics Quantum chemistry
78	Molecular Simulation, Vol[removed]), 15 January 2004, pp. 9–15 A Combined First-principles Calculation and Neural Networks Correction Approach for Evaluating Gibbs Energy of Formation XIUJUNG WANG, LIHONG HU, LAIHO WONG Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Science Neural networks Theoretical chemistry Density functional theory Hybrid functional Artificial neural network Computational chemistry Gibbs free energy Chemistry Computational neuroscience Physics
79	Copyright © 2006 American Scientiﬁc Publishers All rights reserved Printed in the United States of America Journal of Computational and Theoretical Nanoscience Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Density functional theory Computational chemistry Computational physics Quantum chemistry Theoretical chemistry Hybrid functional Hartree–Fock method Time-dependent density functional theory Crystal Chemistry Physics Quantum mechanics
80	THE JOURNAL OF CHEMICAL PHYSICS 133, [removed]s2010d Time-dependent density functional theory for quantum transport Xiao Zheng,1,2 GuanHua Chen,2,3,4,a! Yan Mo,1,2,5 SiuKong Koo,2 Heng Tian,2 ChiYung Yam,2 and YiJing Yan1 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Computational physics Computational chemistry Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Electronic band structure Types of radio emissions ABO blood group system Chemistry Physics Science

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