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Computational chemistry
Results: 1931

#	Item
611	PQS Ab Initio Program Package version 3.3 User’s Manual c Parallel Quantum Solutions, 2007 Add to Reading List Source URL: www.pqs-chem.com Language: English - Date: 2011-08-24 17:42:18 Computational chemistry Gaussian Basis set Mathematical optimization Nuclear magnetic resonance Hybrid functional Algorithm Chemistry Science PQS
612	Thermodynamic Models of UO2 and UN Add to Reading List Source URL: www.ne.anl.gov Language: English - Date: 2013-10-28 18:15:35 Uranium compounds Nuclear materials Computational chemistry Nuclear fuels Density functional theory Uranium nitride Molecular dynamics Uranium dioxide Crystal Chemistry Physics Matter
613	MGMS and RSC MMG Young Modellers’ Forum 2014 PROGRAMME & ABSTRACTS Programme of Oral Presentations 8.45 – – 9.30 Add to Reading List Source URL: www.mgms.org Language: English - Date: 2014-11-19 13:31:14 Bioinformatics Computational science Computational chemistry Molecular modelling Molecular dynamics Drug design Virtual screening CHARMM Structural genomics Science Chemistry Drug discovery
614	Designer Solvents for Natural Gas Treatment CO2 and H2S Absorption Removal Project: Project leader: E-mail: Add to Reading List Source URL: www.ispt.eu Language: English - Date: 2014-12-19 10:02:22 Molecular modelling Physical quantities Molecular dynamics Solvent Solubility Microreactor Gas Chemistry Solutions Computational chemistry
615	Guideline for Proceedings Manuscript Preparation Add to Reading List Source URL: www-nsrp.nifs.ac.jp Language: English - Date: 2013-08-26 22:53:50 Molecular dynamics Theoretical chemistry Science Dynamics Computational chemistry Chemistry Molecular modelling
616	BSC / MSC ASSIGNMENT Accelerating Computational Quantum Chemistry software package ADF using GPU’s Background Computational Chemistry is used to predict and understand chemical processes, Add to Reading List Source URL: ta.twi.tudelft.nl Language: English - Date: 2010-03-01 17:05:40 ADF Application software Software Amsterdam Density Functional Computational science SCM
617	INPUT DESCRIPTION FOR SQM version 1.0 INTRODUCTION SQM is an add-on module for the PQS program which scales force constants to produce a Scaled Quantum Mechanical (SQM) Force Field. This can correct for deficiencies in t Add to Reading List Source URL: www.pqs-chem.com Language: English - Date: 2007-03-14 13:38:53 Computational chemistry Molecular physics Spectroscopy Intermolecular forces Molecular vibration Molecule Force field Scaling Z-matrix Chemistry Science Molecular modelling
618	BioProfile - Extract Knowledge About Compound Cross Reactivities from Corporate Databases 6th Joint Sheffield Conference on Chemoinformatics 24th July, 2013 Dr. Bernd Beck Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2013-08-08 05:49:37 Data analysis Cheminformatics Chemistry Computational chemistry Data mining Cdb Database Drug discovery Data management Science
619	Bring data to life Hierarchical modeling solutions Hierarchical Model Add to Reading List Source URL: www.camo.com Language: English - Date: 2013-02-07 06:27:31 Statistical methods Regression analysis Spectroscopy The Unscrambler Hierarchy Data analysis Hierarchical database model Linear regression Economic model Statistics Econometrics Computational chemistry
620	Schomburg et al. Journal of Cheminformatics 2011, 3(Suppl 1):O12 http://www.jcheminf.com/content/3/S1/O12 ORAL PRESENTATION Open Access Add to Reading List Source URL: www.jcheminf.com Language: English Knowledge Computational chemistry Computer graphics Scientific modeling Cheminformatics Diagram Visualization Depiction Unified Modeling Language Science Infographics Design

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