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Computational chemistry
Results: 1931

#	Item
111	Project Overview HP-SEE - High-Performance Computing Infrastructure for South East Europe http://www.hp-see.eu/ HP-SEE receives EC support through FP7 under Add to Reading List Source URL: training.vi-seem.eu Language: English - Date: 2016-03-31 04:00:43 Physics Computational science Computational chemistry Outline of physics Outline of applied physics
112	Electronic Structure of Perovskites: Lessons from Hybrid Functionals Add to Reading List Source URL: www.cond-mat.de Language: English - Date: 2015-09-07 08:29:39 Density functional theory Computational chemistry Quantum chemistry Theoretical chemistry Atomic physics Hybrid functional Local-density approximation Crystal HartreeFock method Electronic band structure Electronic correlation Jellium
113	Consensus Multiple-Potency QSAR Modeling for Prediction of Rodent Carcinogenicity EJ Matthews1 and KP Cross2 1FDA Center for Food Safety and Applied Nutrition (CFSAN), 5100 Paint Branch Parkway, College Park, MDan Add to Reading List Source URL: www.leadscope.com Language: English - Date: 2015-11-13 06:28:16 Medicinal chemistry Carcinogenesis Cheminformatics Computational chemistry Drug discovery Quantitative structureactivity relationship Carcinogen Organic food Mutagen Structureactivity relationship
114	APPENDIX 2 List of selected sites at which QMS is carried out and prominent scientists.(EUROPE and AFRICA). Same order as in Section 3. Add to Reading List Source URL: www.iaqms.org Language: English - Date: 2010-02-28 06:25:03 Chemistry Theoretical chemistry Computational chemistry Molecular modelling Quantum chemistry Spartan Molecular dynamics Chemical physics Ab initio quantum chemistry methods Inorganic chemistry TURBOMOLE Molecule
115	CHEM 548 Molecular Electronic Structure Spring 2015 Room: Period: Noyes Laboratory 164 Add to Reading List Source URL: www.scs.illinois.edu Language: English - Date: 2015-01-19 11:13:15 Quantum chemistry Theoretical chemistry Computational chemistry HartreeFock method Crystal Molecular orbital theory Gaussian Density functional theory Many-body problem Size consistency and size extensivity Ab initio quantum chemistry methods MOLCAS
116	Software architecture of an ideal modeling platform in air quality – A first step: Polyphemus Vivien Mallet∗ , Denis Qu´elo, Bruno Sportisse Cerea: Teaching and Research Center in Atmospheric Environment ´ ´ Add to Reading List Source URL: cerea.enpc.fr Language: English - Date: 2007-08-03 04:30:03 Weather forecasting Statistical forecasting Computational science Climate modeling Environmental chemistry Computer simulation Data assimilation Ensemble forecasting Simulation Atmospheric chemistry MOZART Numerical weather prediction
117	Instantaneous normal mode analysis for intermolecular and intramolecular vibrations of water from atomic point of view Yu-Chun Chen, Ping-Han Tang, and Ten-Ming Wu Citation: The Journal of Chemical Physics 139, Add to Reading List Source URL: tmw.phys.nctu.edu.tw Language: English - Date: 2013-12-08 22:52:50 Computational chemistry Spectroscopy Chemical physics Intermolecular forces Molecular modelling Water model Molecule Hydrogen bond Infrared spectroscopy Properties of water Molecular geometry Molecular vibration
118	A Framework for Evaluating the CAM5 Physics Suite at High Spatial Resolution in WRF Jerome Fast, William I. Gustafson Jr., Richard C. Easter, Balwinder Singh, and Philip J. Rasch 12th WRF User’s Workshop, June 21-23, B Add to Reading List Source URL: www2.mmm.ucar.edu Language: English - Date: 2011-07-19 10:49:06 Climate modeling Computational science Climate forcing Aerosol Colloids Physical chemistry CLOUD experiment General circulation model
119	Sample uses of HDF 2006 • When someone downloads HDF5 from the HDF Group website, we ask them to identify the “project field.” Add to Reading List Source URL: www.rasdaman.com Language: English - Date: 2011-04-05 13:21:57 Computational science Fluid dynamics Physical geography Applied mathematics Computational physics Computer simulation Atmospheric sciences Computational astrophysics Atmospheric chemistry Meteorology Climate model Scientific modelling
120	Amber 12 Reference Manual 2 Amber 12 Add to Reading List Source URL: ambermd.org Language: English - Date: 2012-08-02 14:14:36 Computational chemistry Molecular modelling Molecular dynamics Force fields AMBER Q Peter Kollman Carlos Simmerling Parallel tempering University of California San Diego

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