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Computational chemistry
Results: 1931

#	Item
701	Physical and chemical processes affecting release of CO2 at the seafloor Peter M. Haugan Geophysical Institute, University of Bergen, Norway With contributions from Dr. Guttorm Alendal, Bergen Centre for Computational Sc Add to Reading List Source URL: www.scor-int.org Language: English - Date: 2015-03-12 12:57:08 Clathrate hydrate Carbon dioxide Chemistry Greenhouse gases Peter M. Haugan
702	Copyright © 2006 American Scientiﬁc Publishers All rights reserved Printed in the United States of America Journal of Computational and Theoretical Nanoscience Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Density functional theory Computational chemistry Computational physics Quantum chemistry Theoretical chemistry Hybrid functional Hartree–Fock method Time-dependent density functional theory Crystal Chemistry Physics Quantum mechanics
703	User manual Getting Started QSAR Toolbox User Manual Getting Started Document history Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2013-02-11 09:46:31 Software Cheminformatics Computational chemistry Medicinal chemistry Quantitative structure–activity relationship CAS registry number User guide HTML element Microsoft Word Chemistry Science Pharmacology
704	OECD QSAR Toolbox v.3.2 Step-by-step example on how to predict the skin sensitisation potential approach of a chemical by read-across based on an analogue approach Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:21 Cheminformatics Science Computational chemistry Quantitative structure–activity relationship Organisation for Economic Co-operation and Development Workflow Business Medicinal chemistry Pharmacology Chemistry
705	CHAPTER 5 Kinetic Isotope Eﬀects from Hybrid Classical and Quantum Path Integral Computations JIALI GAO, KIN-YIU WONG, DAN T. MAJOR, Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Statistical mechanics Computational chemistry Lagrangian mechanics Free energy perturbation Hagen Kleinert Path integral formulation Action Hydrogen atom Molecular dynamics Physics Quantum mechanics Quantum field theory
706	J. Phys. Chem. C 2008, 112, 16655–[removed]Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO2 Clusters Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Theoretical chemistry Dye-sensitized solar cells Ultraviolet radiation Crystal Time-dependent density functional theory Molecular orbital Titanium dioxide Chemistry Computational chemistry Quantum chemistry
707	Bibliography 1. S. M. Arrivo, T. P. Dougherty, W. T. Grubbs, and E. J. Heilweil. Ultrafast infrared-spectroscopy of vibrational co-stretch up-pumping and relaxation dynamics of W(CO)6 . Chem. Phys. Lett. 235, 247–254 ( Add to Reading List Source URL: hankwang.lagom.nl Language: English - Date: 2002-01-04 04:36:36 Computational chemistry ReaxFF Giacinto Scoles Chemistry Science Crystal
708	OECD QSAR Toolbox v.3.2 Step-by-step example of how to build a userdefined profiling scheme Outlook • Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:26 Cheminformatics Computational chemistry Quantitative structure–activity relationship Science Offender profiling Organisation for Economic Co-operation and Development Profiling Medicinal chemistry Pharmacology Chemistry
709	1484 J. Chem. Theory Comput. 2007, 3, [removed]Solvatochromic Shifts of the n f π* Transition of Acetone from Steam Vapor to Ambient Aqueous Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Molecular modelling Spectroscopy Physical chemistry Solvatochromism Implicit solvation Solvation Franck–Condon principle Solvent effects Supercritical fluid Chemistry Solutions Computational chemistry
710	Chemical Physics[removed]–77 Contents lists available at ScienceDirect Chemical Physics journal homepage: www.elsevier.com/locate/chemphys Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2012-07-06 05:48:56 Theoretical chemistry Quantum chemistry Time-dependent density functional theory Density functional theory Molecular Hamiltonian Electronic band structure Basis set Ab initio quantum chemistry methods Molecular dynamics Chemistry Physics Computational chemistry

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