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Computational chemistry
Results: 1931

#	Item
671	1878 J. Chem. Theory Comput. 2007, 3, [removed]Development of a Polarizable Intermolecular Potential Function (PIPF) for Liquid Amides and Alkanes Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Computational chemistry Molecular modelling Chemical bonding Force fields Dipole CHARMM Molecular dynamics Van der Waals force Chemical bond Chemistry Physics Intermolecular forces
672	Chemical Physics Letters[removed]–503 www.elsevier.com/locate/cplett A dynamic mean-ﬁeld theory for dissipative interacting many-electron systems Satoshi Yokojima a, GuanHua Chen Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:08 Atomic physics Computational chemistry Theoretical chemistry Quantum mechanics Hartree–Fock method Fock matrix Electronic correlation Quantum dissipation Atomic orbital Physics Chemistry Quantum chemistry
673	OECD QSAR Toolbox v.3.2 Example for predicting skin sensitisation potential of (2E,6Z)-2,6-nonadien-1-ol accounting for skin metabolism Outlook Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:17 Cheminformatics Computational chemistry Quantitative structure–activity relationship Science Organisation for Economic Co-operation and Development Pharmacology Medicinal chemistry Chemistry
674	[removed]OECD QSAR Toolbox v.3.0 Step-by-step example of how to predict Ames mutagenicity for a chemical by a qualitative read-across approach Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2013-02-11 07:43:20 Pharmacology Medicinal chemistry Cheminformatics Computational chemistry Quantitative structure–activity relationship Ames test Mutagenesis Mutagen Mutation Science Chemistry Biology
675	OECD QSAR Toolbox v.3.2 Predicting skin sensitization potential of 3,4-dinitrophenol taking into account tautomerism Outlook Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:20 Chemistry Science Cheminformatics Quantitative structure–activity relationship Organisation for Economic Co-operation and Development Tautomer Workflow Business Pharmacology Medicinal chemistry Computational chemistry
676	Mirzaei et al. Vol. 31, No. 7 / July[removed]J. Opt. Soc. Am. B 1595 Add to Reading List Source URL: wwwrsphysse.anu.edu.au Language: English - Date: 2014-08-11 01:53:14 Colloidal chemistry Electricity Computational science Electrodynamics Permittivity Finite-difference time-domain method Relative permittivity Mie scattering Nonlinear optics Physics Electromagnetism Physical quantities
677	View Online / Journal Homepage / Table of Contents for this issue Chem Soc Rev Dynamic Article Links Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 06:51:09 Computational chemistry Theoretical chemistry Quantum chemistry Matrix theory Matrices Matrix Hartree–Fock method Diagonalizable matrix Density functional theory Algebra Chemistry Linear algebra
678	Section A: Installing CCP4 Question 1 Question 2 : Add to Reading List Source URL: www.ccp4.ac.uk Language: English - Date: 2006-07-11 08:46:39 Software Crystallography Coot GTK+ CCP4 Windows MRC Collaborative Computational Project Number 4 Science Computational chemistry Chemistry
679	Microsoft PowerPoint - EvoGrid-poster.ppt Add to Reading List Source URL: www.damer.com Language: English - Date: 2011-07-01 07:01:43 Molecular modelling Computational chemistry Bioinformatics Protein structure GROMACS Molecular dynamics Simulation Scientific modelling In silico Software Science Chemistry
680 $Crystallography / Protein structure / Computational chemistry / Crystallographic databases / Protein Data Bank / Structure / Molecular graphics / Collection / Powder diffraction / Science / Chemistry / Biological databases$	International Tables for Crystallography Volume G: Definition and exchange of crystallographic data Edited by S. R. Hall and B. McMahon Chapter 3.6. Classification and use of macromolecular data (P. M. D. Fitzgerald, J. Add to Reading List Source URL: mmcif.wwpdb.org Language: English - Date: 2013-11-23 18:54:24 Crystallography Protein structure Computational chemistry Crystallographic databases Protein Data Bank Structure Molecular graphics Collection Powder diffraction Science Chemistry Biological databases

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