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Computational chemistry
Results: 1931

#	Item
731	Spring 2015 Joint Colloquium Friday, May 1st, 2015 4:00 PM, ESB 1001 The Materials Department & Materials Research Laboratory Add to Reading List Source URL: www.materials.ucsb.edu Language: English - Date: 2015-04-01 13:12:54 Computational science Scientific modeling Molecular dynamics Molecular modelling Applied mathematics Operations research Computer simulation Dynamical simulation Discrete time Science Computational physics Computational chemistry
732	OECD QSAR Toolbox v.3.2 Example for predicting Repeated dose toxicity of 2,3-dimethylaniline Outlook Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:21 Computational chemistry Medicinal chemistry Quantitative structure–activity relationship Science Organisation for Economic Co-operation and Development Workflow Business Pharmacology Chemistry Cheminformatics
733	OECD QSAR Toolbox v.3.2 Step-by-step example of how to predict acute toxicity to Tetrahymena pyriformis by trend analysis using category pruning capabilities Outlook Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:24 Cheminformatics Computational chemistry Quantitative structure–activity relationship Science Organisation for Economic Co-operation and Development Pharmacology Medicinal chemistry Chemistry
734	Biochemfusion Rendering info text Format description version[removed] Add to Reading List Source URL: www.biochemfusion.com Language: English - Date: 2010-11-12 07:09:09 Computational chemistry Disulfide bond Minimum bounding box Atom Chemistry Computing Chemical table file
735	PHYSICAL REVIEW B 76, 045114 共2007兲 Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems Fan Wang, Chi Yung Yam, and GuanHua Chen* Department of Chemistry, Th Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:07 Computational chemistry Quantum chemistry Theoretical chemistry Matrix theory Numerical linear algebra Matrix Time-dependent density functional theory Eigenvalues and eigenvectors Diagonalizable matrix Algebra Mathematics Linear algebra
736	PHYSICAL REVIEW E 68, 021905 共2003兲 Dielectric boundary force and its crucial role in gramicidin Boaz Nadler,1,* Uwe Hollerbach,2 and R. S. Eisenberg2 1 Add to Reading List Source URL: www.wisdom.weizmann.ac.il Language: English - Date: 2006-02-15 15:54:27 Radio electronics Molecular dynamics Materials science Computational chemistry Dielectric Electrostatics Method of image charges Electric current Poisson–Boltzmann equation Physics Electromagnetism Electricity
737	Theor Chem Acc[removed]:211–218 DOI[removed]s00214[removed]z REGULAR ARTICLE Potential energy functions for an intramolecular proton transfer Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Molecular modelling Molecular physics Physical chemistry Solvent effects Water model Force field Multi-configurational self-consistent field Chemical reaction Crystal Chemistry Intermolecular forces Computational chemistry
738	User Manual Tips and Tricks For the latest news and the most up-todate information, Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2013-02-11 09:46:30 Pharmacology Quantitative structure–activity relationship Chemistry Select Science Cheminformatics Computational chemistry Medicinal chemistry
739	THE JOURNAL OF CHEMICAL PHYSICS 128, 234108 共2008兲 The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field Wangshen Xie, Lingchun Song, Donald Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Theoretical chemistry Basis set Hartree–Fock method Tight binding Atomic orbital Molecular orbital Molecular dynamics Conjugated system Force field Chemistry Quantum chemistry Computational chemistry
740	OECD QSAR Toolbox v.3.2 Step-by-step example of how to build and evaluate a category based on mechanism of action with protein and DNA binding Outlook Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:25 Pharmacology Quantitative structure–activity relationship Chemistry Organisation for Economic Co-operation and Development Science Cheminformatics Computational chemistry Medicinal chemistry

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