Computational chemistry - PDFSEARCH.IO - Document Search Engine

Computational chemistry
Results: 1931

#	Item
681	Article pubs.acs.org/JPCA Alternative Approach to Chemical Accuracy: A Neural NetworksBased First-Principles Method for Heat of Formation of Molecules Made of H, C, N, O, F, S, and Cl Jian Sun,,† Jiang Wu,† Tao Song Add to Reading List Source URL: yangtze.hku.hk Language: English* - Date: 2014-09-03 08:10:08 Bond-dissociation energy Theoretical chemistry Computational chemistry Hybrid functional
682	Atmos. Chem. Phys. Discuss., 8, 1833–1912, 2008 www.atmos-chem-phys-discuss.net[removed]/ © Author(s[removed]This work is licensed under a Creative Commons License. Atmospheric Add to Reading List Source URL: www.atmos-chem-phys-discuss.net Language: English - Date: 2013-01-17 17:50:23 Aerosol science Global warming Environmental chemistry Climate forcing Computational science Global climate model Climate model Chemical transport model Unified Model Atmospheric sciences Climatology Meteorology
683	Chemistry 111 Lab: Introduction Page i INTRODUCTION to Add to Reading List Source URL: employees.oneonta.edu Language: English - Date: 2001-08-14 22:33:06 Experiment Research Laboratory Knowledge Chemistry education Computational chemistry Science Chemistry Design of experiments
684	JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 17 1 NOVEMBER 2003 Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2010-12-19 08:35:06 Computational chemistry Density functional theory Quantum chemistry Theoretical chemistry Time-dependent density functional theory Matrix Perturbation theory Chemistry Physics Science
685	OECD QSAR Toolbox v.3.2 Step-by-step example of how to categorize an inventory by mechanistic behaviour of the chemicals which it consists Outlook Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:27 Cheminformatics Science Computational chemistry Quantitative structure–activity relationship Workflow technology Organisation for Economic Co-operation and Development Workflow Business Pharmacology Medicinal chemistry Chemistry
686	[removed]OECD QSAR Toolbox v.3.0 Step-by-step example on how to predict the skin sensitisation potential approach of a chemical by read-across based on an analogue Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2013-02-11 07:43:17 Pharmacology Computational chemistry Science Quantitative structure–activity relationship Organisation for Economic Co-operation and Development Cheminformatics Chemistry Medicinal chemistry
687	OECD QSAR Toolbox v.3.2 Step-by-step example of how to evaluate an ad-hoc category of aliphatic amines and to predict an ecotoxicological endpoint Background Add to Reading List Source URL: oasis-lmc.org Language: English - Date: 2014-01-02 11:02:26 Chemistry Science Computational chemistry Quantitative structure–activity relationship Workflow Organisation for Economic Co-operation and Development Business Cheminformatics Pharmacology Medicinal chemistry
688	PHYSICAL REVIEW B 83, [removed]Time-dependent versus static quantum transport simulations beyond linear response ChiYung Yam,1,2 Xiao Zheng,1 GuanHua Chen,1 Yong Wang,2 Thomas Frauenheim,2 and Thomas A. Niehaus3,* Add to Reading List Source URL: yangtze.hku.hk Language: English - Date: 2011-08-31 09:30:33 Computational chemistry Time-dependent density functional theory Chemistry Physics Density functional theory
689	Biochemfusion ChemAxon EUGM 2013 Add to Reading List Source URL: www.biochemfusion.com Language: English - Date: 2013-06-02 11:32:39 Computational chemistry KNIME Drug discovery Marvin Cheminformatics ChemAxon Software Science
690	Microsoft Word - dsv-molecular-0911-en2.doc Add to Reading List Source URL: www-hpc.cea.fr Language: English - Date: 2011-09-29 09:36:08 Drug discovery Science Biology Molecular biology Molecular modelling Target protein Computational chemistry Chemistry Bioinformatics

UPDATE