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Computational and Theoretical Chemistry
Results: 190

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41	Pure&Appl. Chem.,Vol. 69, No. 5, pp, 1997. Printed in Great BritainIUPAC INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY Add to Reading List Source URL: old.iupac.org Language: English Quantum chemistry Molecular physics Molecular modelling Molecular orbital Linear combination of atomic orbitals Gaussian orbital Force field Quantitative structure–activity relationship Drug design Chemistry Theoretical chemistry Computational chemistry
42	2008.7 Unraveling the mysteries of molecules and extending their possibilities The aim of the Institute for Molecular Science is to investigate fundamental properties of molecules and molecular ［ORGANIZATION］ Add to Reading List Source URL: www.ims.ac.jp Language: English - Date: 2014-06-17 03:32:09 Computational chemistry Quantum chemistry Molecule Nuclear magnetic resonance Nanotechnology Molecular modelling Spectroscopy Molecular dynamics Inorganic chemistry Chemistry Science Theoretical chemistry
43	http://www.ims.ac.jp Unraveling the mysteries of molecules and extending their possibilities The aim of the Institute for Molecular Science is to investigate fundamental properties of molecules and molecular Add to Reading List Source URL: www.ims.ac.jp Language: English - Date: 2014-06-17 03:32:10 Computational chemistry Quantum chemistry Molecule Nuclear magnetic resonance Molecular structure Spectroscopy Nanotechnology Molecular modelling Molecular dynamics Chemistry Science Theoretical chemistry
44	Pure &App/. Chern., Vol. 70, No. 4, pp, 1998. Printed in Great BritainIUPAC INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY Add to Reading List Source URL: old.iupac.org Language: English - Date: 2004-06-03 12:09:55 Quantum chemistry Ab initio quantum chemistry methods International Union of Pure and Applied Chemistry Hartree–Fock method Force field Post-Hartree–Fock Basis set MPEG-1 Audio Layer II Quantum chemistry composite methods Chemistry Computational chemistry Theoretical chemistry
45	DEPARTMENT OF HEALTH AND HUMAN SERVICES PUBLIC HEALTH SERVICE NATIONAL INSTITUTES OF HEALTH NATIONAL CENTER FOR RESEARCH RESOURCES BIOMEDICAL TECHNOLOGY AREA ANNUAL PROGRESS REPORT – ) Add to Reading List Source URL: www.ks.uiuc.edu Language: English Computational chemistry Molecular modelling Protein structure Computational biology Mathematical and theoretical biology Villin NAMD Molecular dynamics Protein folding Science Chemistry Biology
46	DEPARTMENT OF HEALTH AND HUMAN SERVICES PUBLIC HEALTH SERVICE NATIONAL INSTITUTES OF HEALTH NATIONAL CENTER FOR RESEARCH RESOURCES BIOMEDICAL TECHNOLOGY AREA ANNUAL PROGRESS REPORT97) Add to Reading List Source URL: www.ks.uiuc.edu Language: English - Date: 2005-02-25 15:54:54 Molecular modelling Theoretical chemistry Bioinformatics Drug discovery Medicinal chemistry NAMD Molecular dynamics Avidin Charm++ Chemistry Science Computational chemistry
47	PUBLICATIONSB. Birknes and K. Fægri, jr. "Empirical Correlation of CNDO/2 and Extended Huckel Ionization Energies for the Azines." Acta. Chem. Scand. A29, , 1975. Add to Reading List Source URL: www.uio.no Language: English Hartree–Fock method Knut Fægri Ab initio quantum chemistry methods Dirac Møller–Plesset perturbation theory Chemistry Theoretical chemistry Computational chemistry
48	University of Illinois at Urbana-Champaign Luthey-Schulten Group Beckman Institute for Advanced Science and Technology Theoretical and Computational Biophysics Group San Francisco Workshop Add to Reading List Source URL: www.ks.uiuc.edu Language: English Chemistry Aminoacyl tRNA synthetase Transfer RNA Aminoacyl tRNA synthetases class I Aminoacyl-tRNA Genetic code Translation N-Formylmethionine Amino acid Biology Protein biosynthesis Biochemistry
49	Dalke and Hastings Journal of Cheminformatics 2013, 5(Suppl 1):O6 http://www.jcheminf.com/content/5/S1/O6 ORAL PRESENTATION Open Access Add to Reading List Source URL: www.jcheminf.com Language: English NP-complete problems Cheminformatics Computational chemistry Graph theory Maximum common subgraph isomorphism problem Subgraph isomorphism problem Chemistry Matching Graph isomorphism Mathematics Theoretical computer science Applied mathematics
50	PHYSICAL REVIEW B 87, 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

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