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Journal of Computational Chemistry
Results: 126

#	Item
51	Rupp Journal of Cheminformatics 2011, 3(Suppl 1):O8 http://www.jcheminf.com/content/3/S1/O8 ORAL PRESENTATION Open Access Add to Reading List Source URL: www.jcheminf.com Language: English Science Cheminformatics Chemistry Drug discovery Kernel methods Kernel Graph Statistics Computational chemistry Mathematics Graph theory
52	THE JOURNAL OF CHEMICAL PHYSICS 134, Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence Yan Alexander Wang,1,a) Chi Yung Yam,2 Ya Kun Chen,1 and GuanHua Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-08-31 09:27:57 Numerical linear algebra Computational chemistry Computational physics DIIS Hartree–Fock method Matrix Chemistry Quantum chemistry Physics
53	ElKerdawy et al. Journal of Cheminformatics 2014, 6(Suppl 1):O10 http://www.jcheminf.com/content/6/S1/O10 ORAL PRESENTATION Open Access Add to Reading List Source URL: www.jcheminf.com Language: English Computational chemistry Drug discovery Medicinal chemistry Cheminformatics Quantitative structure–activity relationship Drug design BALL Quantum mechanics Force field Science Chemistry Pharmacology
54	JCP The Journal of Chemical Physics is proud to be celebrating its 80th year as the leading and most cited journal in chemical physics. The Journal has been at the forefront of the field since its inception inThe Add to Reading List Source URL: scitation.aip.org Language: English - Date: 2013-09-03 16:10:41 Crystal ACES ReaxFF Rutherford Aris bibliography Science Chemistry Computational chemistry
55	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
56	JOURNAL OF CHEMICAL PHYSICS VOLUME 121, NUMBEROCTOBER 2004 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Computational chemistry Quantum chemistry Atomic physics Density functional theory Hybrid functional Hartree–Fock method Basis set Ab initio quantum chemistry methods Electronic correlation Chemistry Physics Theoretical chemistry
57	THE JOURNAL OF CHEMICAL PHYSICS 133, 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
58	Time-dependent density functional theory quantum transport simulation in nonorthogonal basis Yan Ho Kwok, Hang Xie, Chi Yung Yam, Xiao Zheng, and Guan Hua Chen Citation: The Journal of Chemical Physics 139, ) Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2015-04-21 18:39:08 Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Chemistry Physics Computational chemistry
59	Eigner-Pitto et al. Journal of Cheminformatics 2012, 4(Suppl 1):O17 http://www.jcheminf.com/content/4/S1/O17 ORAL PRESENTATION Open Access Add to Reading List Source URL: www.jcheminf.com Language: English Cheminformatics Chemistry Pitto Chemistry Central PubMed Central Data mining O17 Science Computational chemistry Drug discovery
60	Schomburg et al. Journal of Cheminformatics 2011, 3(Suppl 1):O12 http://www.jcheminf.com/content/3/S1/O12 ORAL PRESENTATION Open Access Add to Reading List Source URL: www.jcheminf.com Language: English Knowledge Computational chemistry Computer graphics Scientific modeling Cheminformatics Diagram Visualization Depiction Unified Modeling Language Science Infographics Design

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