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Computational chemistry
Results: 1931

#	Item
691	JOURNAL OF CHEMICAL PHYSICS VOLUME 121, NUMBER[removed]OCTOBER 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
692	SIGGRAPH 98, Orlando, July 19–24 C OMPUTER G RAPHICS Proceedings, Annual Conference Series, 1998 Large Steps in Cloth Simulation David Baraff Add to Reading List Source URL: www.ri.cmu.edu Language: English - Date: 2008-10-18 20:44:52 Mathematics Multivariable calculus Computational chemistry 3D computer graphics Video game development Constraint algorithm Cloth modeling Lagrange multiplier Damping Calculus Computational physics Mathematical analysis
693	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
694	PHYSICAL REVIEW B 68, 153105 共2003兲 Linear-scaling time-dependent density-functional theory ChiYung Yam, Satoshi Yokojima,* and GuanHua Chen† Department of Chemistry, The University of Hong Kong, Pokfulam Road, Ho Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:05 Quantum chemistry Time-dependent density functional theory Density functional theory Matrix Computational chemistry
695	1890 J. Chem. Theory Comput. 2007, 3, [removed]Design of a Next Generation Force Field: The X-POL Potential Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Molecular physics Quantum chemistry Intermolecular forces Force field Molecular dynamics Molecular Hamiltonian Quantum mechanics Chemical bond Molecular mechanics Chemistry Computational chemistry Molecular modelling
696	About the Trust Chemical Structure Association Trust Add to Reading List Source URL: www.csa-trust.org Language: English - Date: 2010-12-01 10:10:50 Science Peter Willett Mike Lynch Computational chemistry CSA Trust Cheminformatics
697	The Use and Application of CFD in the Air Conditioning and Fire Protection Industry Seminar AIRAH NSW February 2008 Add to Reading List Source URL: www.cham.co.uk Language: English - Date: 2008-04-16 11:42:12 Mechanical engineering Transport phenomena Computational fluid dynamics Thermodynamics Physics Chemistry Chemical engineering Heat conduction Heat transfer
698	OECD QSAR Toolbox v.3.2 Step-by-step example of how to build a userdefined QSAR Outlook • Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:15 Chemistry Science Computational chemistry Quantitative structure–activity relationship Applicability Domain Organisation for Economic Co-operation and Development Pharmacology Medicinal chemistry Cheminformatics
699	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
700	Bioinformatics Applications on Blue Gene Platforms: Add to Reading List Source URL: www-03.ibm.com Language: English - Date: 2012-11-21 10:26:11 Science Molecular modelling Parallel computing Intermolecular forces Molecular physics LAMMPS Molecular dynamics Blue Gene NAMD Chemistry Computing Computational chemistry

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