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Computational chemistry
Results: 1931

#	Item
601	The Proximal Lilly Collection Bridging Chemical Synthesis Potential with Discovery Chemistry C. A. Nicolaou, I. Watson, J. Wang Computational Chemistry & Chemoinformatics – C3 Lilly Research Laboratories, Eli Lilly & Add to Reading List Source URL: cisrg.shef.ac.uk Language: English* - Date: 2013-08-05 05:49:38 Chemistry Reagent
602	CUDA Center of Excellence at Illinois CUDA Achievement Award Submission “Fighting HIV with CUDA Technology from the Desktop to the Petascale” The first scientific breakthrough achieved with the Blue Waters supercomp Add to Reading List Source URL: www.ks.uiuc.edu Language: English - Date: 2014-03-27 17:35:38 Graphics hardware Video cards GPGPU Nvidia Computational chemistry NAMD Visual Molecular Dynamics CUDA Graphics processing unit Computing Concurrent computing Computer hardware
603	<332D392D374832378EF68BC689C896DA8A5497765F939D8D8790B696BD2D8E4F8D5A2E786C7378> Add to Reading List Source URL: www.ims.ac.jp Language: English - Date: 2015-04-23 01:16:32 Biostatistics Computational biology Mathematical and theoretical biology Biophysics Biology Genomics Knowledge Max Planck Institute for Biophysical Chemistry Science Bioengineering Bioinformatics
604	PQS Ab Initio Program Package version 4.0 USER’S GUIDE © Parallel Quantum Solutions 2011 Add to Reading List Source URL: www.pqs-chem.com Language: English - Date: 2011-03-28 16:23:31 Theoretical chemistry PQS Z-matrix Gaussian Basis set Hartree–Fock method Standard streams Tee Chemistry Computational chemistry Quantum chemistry
605	Eigner-Pitto et al. Journal of Cheminformatics 2012, 4(Suppl 1):O17 http://www.jcheminf.com/content/4/S1/O17 ORAL PRESENTATION Open Access Add to Reading List Source URL: www.jcheminf.com Language: English Cheminformatics Chemistry Pitto Chemistry Central PubMed Central Data mining O17 Science Computational chemistry Drug discovery
606	INPUT DESCRIPTION FOR SQM version 2.0 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: 2011-03-28 16:05:54 Spectroscopy Molecular modelling Theoretical chemistry Molecular vibration Z-matrix Molecule Scaling Molecular geometry Ab initio quantum chemistry methods Chemistry Science Computational chemistry
607	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
608	Extraction, Analysis, Atom Mapping, Classification and Naming of Reactions from Pharmaceutical ELNs Roger Sayle, Daniel Lowe, Noel O’Boyle NextMove Software, Cambridge, UK Michael Kappler, Hoffmann-La Roche, Nutley, NJ Add to Reading List Source URL: cisrg.shef.ac.uk Language: English - Date: 2013-08-05 08:27:16 Drug discovery Science Computational chemistry Cheminformatics Chemistry
609	Microsoft Word - F-BRIDGE - D142 - revision 0 - Ab initio modelling of molecular actinide compounds - validated.doc Add to Reading List Source URL: www.f-bridge.eu Language: English - Date: 2013-04-23 06:25:16 Atomic physics Molecular physics Theoretical chemistry Computational chemistry Ionization energy MOLCAS Actinide Multi-configurational self-consistent field Molecular orbital Chemistry Physics Quantum chemistry
610	Ab initio modeling of optoelectronic properties of semiconductors for photovoltaics J. Vidal1,2,4, L.M. Huang1, C. Domain1, P. Olsson1, J.F. Guillemoles1, M. Gatti2,4, S. Botti2,3,4 and L. Reining2,4 1 Add to Reading List Source URL: www.quantsol.org Language: English* - Date: 2010-05-11 12:45:48 Electronic band structure Density functional theory Semiconductor Ab initio quantum chemistry methods Band gap ACES Quantum chemistry Chemistry Theoretical chemistry Computational chemistry

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