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Computational chemistry
Results: 1931

#	Item
341	Invited Lectures 1) "The Azulene to Naphthalene Rearrangement", The University of Arkansas (Main Campus), Department of Chemistry, Jan) "The Azulene to Naphthalene Rearrangement", Northern Illinois University, Add to Reading List Source URL: www.merzgroup.org Language: English - Date: 2013-05-20 15:11:53 Computational chemistry Molecular modelling Biophysics Molecular dynamics Quantum chemistry Drug design Enzyme Quantum mechanics Force field Chemistry Science Theoretical chemistry
342	Dalton Transactions View Article Online PAPER Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2013-03-06 12:48:07 Density functional theory Crystal Ab initio quantum chemistry methods Møller–Plesset perturbation theory Design for testing Hybrid functional Dalton Chemistry Theoretical chemistry Computational chemistry
343	Microsoft Word - 19_COMP_S_C Add to Reading List Source URL: oldwww.acscomp.org Language: English - Date: 2011-07-01 06:30:49 Computational chemistry Theoretical chemistry Chemist Quantum chemistry
344	RICE UNIVERSITY Linear Scaling Density Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions by Add to Reading List Source URL: scuseria.rice.edu Language: English - Date: 2006-05-03 17:46:09 Quantum chemistry Atomic physics Crystal Numerical analysis Gaussian Density functional theory Ab initio quantum chemistry methods Basis set Fast multipole method Chemistry Theoretical chemistry Computational chemistry
345	The Benefits of Using Computational Modeling In the Classroom to Complement Experiment David A. Gallagher, AIChE, Oct. 2011, Abstract: The latest computational modeling tools enable students to quickly and easily perfor Add to Reading List Source URL: www.cacheresearch.com Language: English* - Date: 2011-09-24 15:15:07 Chemical bonding Physical organic chemistry Computational chemistry Chemistry American Institute of Chemical Engineers Science
346	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
347	QUANTUM MONTE CARLO STUDY OF BOSONIC SOLIDS AT ZERO TEMPERATURE by CLAUDIO CAZORLA SILVA Universitat Polit`ecnica de Catalunya Add to Reading List Source URL: www.claudiocazorla.com Language: English Quantum Monte Carlo Theoretical physics Computational physics Variational Monte Carlo Variational principle Quantum mechanics Monte Carlo method Condensed matter physics Physics Quantum chemistry Science
348	THE JOURNAL OF CHEMICAL PHYSICS 126, 194502 共2007兲 Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan London Centre for Nanotechnology, UCL, London WC1H OAH, United Kin Add to Reading List Source URL: www.claudiocazorla.com Language: English - Date: 2010-02-11 05:02:36 Phase transitions Computational chemistry Temperature Condensed matter physics Density functional theory Melting point Electronic band structure Crystal Molecular dynamics Chemistry Physics Science
349	Time-dependent density functional theory calculations to guide the development of modified organic scintillating materials Lindsay Shuller-Nickles Clemson University Shaniqua Young (SCSU), Ayman Seliman (CU), Add to Reading List Source URL: www.rrmc.info Language: English - Date: 2014-12-28 19:28:09 Density functional theory Quantum mechanics Computational chemistry Quantum chemistry Theoretical chemistry Time-dependent density functional theory Schrödinger equation Excited state Physics Chemistry Science
350	TOWARD A MONITORING AND FORECASTING SYSTEM FOR ATMOSPHERIC COMPOSITION The GEMS Project A. HOLLINGSWORTH, R. J. ENGELEN, C. TEXTOR, A. BENEDETTI, Add to Reading List Source URL: www.knmi.nl Language: English Statistical forecasting Environmental chemistry Computational science European Centre for Medium-Range Weather Forecasts Greenhouse gas Meteorological reanalysis Data assimilation Atmospheric chemistry ERA-40 Atmospheric sciences Meteorology Weather prediction

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