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Computational chemistry
Results: 1931

#	Item
641	International Union of Pure and Applied Chemistry IUPAC Project Summaries The following summaries represent projects, since 2002, for each of the 8 Divisions of IUPAC: I Add to Reading List Source URL: old.iupac.org Language: English - Date: 2005-01-11 13:11:34 International Union of Pure and Applied Chemistry Chemist Nuclear magnetic resonance Chemical element Atomic weight Physical chemistry Inorganic chemistry Computational chemistry Medicinal chemistry Chemistry Science Chemical nomenclature
642	THE UNIVERSITY OF HONG KONG Department of Chemistry and Strategic Theme on Computational Sciences JOINT SEMINAR Multiscale Modeling of Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2009-06-02 23:52:00 Spintronics Chemistry Exciton Quantum electronics Quantum dot Density functional theory Delocalized electron Physics Condensed matter physics Quasiparticles
643	Newsletter to CAMO Software AS shareholders Q2 2013 Last known share price = NOK 0.50 per share CAMO Software AS develops and sells multivariate data analysis (MVA) software and solutions. MVA is a statistical technology Add to Reading List Source URL: www.camo.com Language: English - Date: 2013-08-23 05:37:03 Computational chemistry Spectroscopy The Unscrambler
644	This discussion paper is/has been under review for the journal Atmospheric Chemistry and Physics (ACP). Please refer to the corresponding final paper in ACP if available. Discussion Paper Atmos. Chem. Phys. Discuss., 15 Add to Reading List Source URL: www.atmos-chem-phys-discuss.net Language: English - Date: 2015-04-09 02:14:22 Computational science Numerical weather prediction Weather prediction Black carbon Particulates Met Office Weather forecasting Atmospheric sciences Meteorology Pollution
645	A Parallel Implementation of the Lattice Solid Model for the Simulation of Rock Mechanics and Earthquake Dynamics Steffen Abe(1) , David Place(1) and Peter Mora[removed]QUAKES, Department of Earth Sciences, The University Add to Reading List Source URL: quakes.earth.uq.edu.au Language: English - Date: 2003-05-30 02:44:34 Instruction set architectures Computational chemistry Molecular dynamics Molecular modelling Computer architecture Message Passing Interface Particle Thread Scalability Computing Parallel computing Computer programming
646	Article pubs.acs.org/IC Terms of Use A Well-Deﬁned Terminal Vanadium(III) Oxo Complex Add to Reading List Source URL: alchemy.cchem.berkeley.edu Language: English - Date: 2014-12-13 17:33:51 Transition metals Computational chemistry Vanadium Transition metal oxo complex Ligand Crystal Pyridine Molecular orbital N-electron valence state perturbation theory Chemistry Chemical bonding Coordination chemistry
647	Article pubs.acs.org/JACS Computational and Experimental Study of the Mechanism of Hydrogen Generation from Water by a Molecular Molybdenum-Oxo Electrocatalyst Add to Reading List Source URL: alchemy.cchem.berkeley.edu Language: English - Date: 2012-03-31 13:49:41 Acid dissociation constant Hydride Rutherford Aris bibliography Carbon–hydrogen bond activation Chemistry Chemical engineering Crystal
648	Max Planck Institute of Microstructure Physics Theory Department Development of the Elk LAPW Code J.K. Dewhurst, S. Sharma Elk is an all-electron full-potential linearised augmented plane-wave (LAPW) code for Add to Reading List Source URL: www2.mpi-halle.mpg.de Language: English - Date: 2011-11-07 04:21:53 Science Computational chemistry Quantum chemistry Computational physics Theoretical chemistry Crystal Local-density approximation Time-dependent density functional theory Octopus Chemistry Physics Density functional theory
649	Comparing Kernels For Predicting Protein Binding Sites From Amino Acid Sequence Feihong Wu1,2,5,7 , Byron Olson6,8 , Drena Dobbs3,4,5,6,9 and Vasant Honavar1,2,4,5,6,10 Abstract— The ability to identify protein binding Add to Reading List Source URL: www.cs.iastate.edu Language: English - Date: 2006-05-28 21:12:24 Science Chemistry Protein structure Matrices DNA Sequence alignment Substitution matrix BLOSUM Multiple sequence alignment Bioinformatics Biology Computational phylogenetics
650	Article pubs.acs.org/JACS Hydrogen Physisorption on Metal−Organic Framework Linkers and Metalated Linkers: A Computational Study of the Factors That Control Binding Strength Add to Reading List Source URL: alchemy.cchem.berkeley.edu Language: English - Date: 2014-12-31 11:33:11 Catalysis Quantum chemistry Energy storage Hydrogen storage Physisorption Chemisorption Molecular orbital Adsorption Chemical bond Chemistry Chemical bonding Surface chemistry

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