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Computational chemistry
Results: 1931

#	Item
741	View Online PCCP Dynamic Article Links Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 05:34:56 Science Theoretical chemistry Nanowire Introduction to quantum mechanics Quantum mechanics QM/MM CP2K Chemistry Physics Computational chemistry
742	8514 J. Phys. Chem. A 2004, 108, [removed]Improving the Accuracy of Density-Functional Theory Calculation: The Statistical Correction Approach Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Theoretical chemistry Chemical bonding Density functional theory Hybrid functional Energy minimization Molecular orbital Quantum chemistry composite methods Chemistry Computational chemistry Quantum chemistry
743	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
744	Submitted to The Journal of Physical Chemistry Determination of the Structure Form of the Fourth Ligand of Zinc in Acutolysin A using Combined Quantum Mechanical and Molecular Mechanical Simulation Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:07 Intermolecular forces Metalloproteins Chemical bonding Molecular dynamics Force field QM/MM Hydrogen bond Root-mean-square deviation Zinc Chemistry Computational chemistry Molecular modelling
745	ohio2/yjp-yjp/yjp-yjp/yjp99907/yjp5958d07z xppws 23:ver[removed]:10 Msc: jp-2008-04512f TEID: kbg00 BATID: jp10c111 J. Phys. Chem. B XXXX, xxx, [removed] Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Molecular modelling Austin Model 1 Molecular dynamics Force field Fragment molecular orbital QM/MM Hartree–Fock method Mulliken population analysis NDDO Chemistry Computational chemistry Quantum chemistry
746	Postdoctoral Position: Clay Mineral Surface Geochemistry The Department of Civil and Environmental Engineering at Princeton University seeks outstanding candidates for a postdoctoral or more senior research position inve Add to Reading List Source URL: www.princeton.edu Language: English - Date: 2015-01-30 09:04:41 Molecular modelling Postdoctoral research Education Knowledge Geochemistry Fourier transform infrared spectroscopy Science Computational chemistry Molecular dynamics
747	ICE-EM Access Grid Room Project Subject Information Form Administration 1. Department and Institution School of Mathematics and Statistics The University of Sydney Add to Reading List Source URL: research.amsi.org.au Language: English - Date: 2014-08-18 08:51:39 Computational chemistry Functional analysis Perturbation theory Singular perturbation XXXX Mathematical analysis Beer and breweries by region Asymptotic analysis
748	IUPAC International Chemical Identifier (InChI) Programs InChI version 1, software version[removed]September[removed]User’s Guide Last revision date: September 12, 2011 Add to Reading List Source URL: www.inchi-trust.org Language: English - Date: 2014-10-20 03:20:55 Chemical nomenclature Identifiers Encodings International Chemical Identifier Computational chemistry Chemical table file InChI Trust Cryptographic hash function VE Chemistry Science Cheminformatics
749	OECD QSAR Toolbox v.3.2 Step-by-step example of how to predict Ames mutagenicity for a chemical by a qualitative read-across approach Outlook Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:23 Chemistry Computational chemistry Quantitative structure–activity relationship Science Organisation for Economic Co-operation and Development Cheminformatics Medicinal chemistry Pharmacology
750	THE JOURNAL OF CHEMICAL PHYSICS 134, [removed]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

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