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Computational and Theoretical Chemistry
Results: 190

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31	RESEARCH ACTIVITIES Advanced Electronic Structure Theory in Quantum Chemistry Department of Theoretical and Computational Molecular Science Division of Theoretical Molecular Science I Add to Reading List Source URL: www.ims.ac.jp Language: English - Date: 2015-05-17 21:14:29
32	myPresto 4.2 USER MANUAL Version 1.0 Copyright (CNational Institute of Advanced Industrial Science and Technology (AIST) Add to Reading List Source URL: www.jbic.or.jp Language: English - Date: 2014-08-26 04:21:25 Computational chemistry Theoretical chemistry Drug discovery Bioinformatics Protein structure Cheminformatics In silico Docking Force field Chemistry Science Molecular modelling
33	3D – Creating and Displaying 3D Models Add to Reading List Source URL: www.wavefun.com Language: English - Date: 2012-07-27 17:37:34 Theoretical chemistry Molecular physics Computational chemistry Spectroscopy Nuclear magnetic resonance spectroscopy Spartan Nuclear magnetic resonance Introduction to quantum mechanics Electron configuration Chemistry Physics Quantum chemistry
34	Lecture Course within the International Max Planck Research School “Complex Surfaces in Materials Science” “Group theory - an introductory course with applications in molecular and solid state physics” Add to Reading List Source URL: w0.rz-berlin.mpg.de Language: English - Date: 2012-04-17 07:33:45 Chemical bonding Theoretical chemistry Molecular physics Computational chemistry Molecular orbital Electronic band structure Symmetry Atomic orbital Quantum mechanics Chemistry Physics Quantum chemistry
35	T h e o r e t i c a l a n d C o m p u tat i o n a l N a n o s c i e n c e s Led by ICREA Prof. Stephan Roche, the Theoretical and Computational Nanosciences Group theoretically explores exotic quantum transport phenomen Add to Reading List Source URL: www.icn.cat Language: English - Date: 2011-06-28 06:15:13 Chemistry Graphene Carbon nanotube Quantum decoherence Molecular dynamics Spin Topological insulator Sankar Das Sarma Physics Emerging technologies Quantum mechanics
36	Conversion of Biomass to Fuels and Chemicals – A Theoretical Study of the Dehydration of Fructose to HMF • First-principles catalytic studies usually done in vacuum • Solvent dynamics too important to neglect: fric Add to Reading List Source URL: www.efrc.udel.edu Language: English - Date: 2013-11-05 12:37:04 Nutrition Sweeteners Hydride Solvation Catalysis Implicit solvation Chemistry Computational chemistry Fructose
37	Pure & Appl. Chem.,Vol. 68, No. 2, pp, 1996. Printed in Great Britain. INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY PHYSICAL CHEMISTRY DIVISION Add to Reading List Source URL: old.iupac.org Language: English - Date: 2004-06-03 11:40:20 Computational chemistry Hartree–Fock method Crystal Molecular orbital theory Ab initio quantum chemistry methods Electronic correlation Coupled cluster Molecular orbital Full configuration interaction Chemistry Quantum chemistry Theoretical chemistry
38	Workshop on Nanoscience for Solar Energy ConversionOctoberDynamics on the Nanoscale: Time-domain ab initio studies of quantum dots and Add to Reading List Source URL: portal.ictp.it Language: English - Date: 2009-09-14 11:24:41 Quantum mechanics Theoretical chemistry Computational chemistry Molecular dynamics Molecular modelling Diabatic Carbon nanotube Chemistry Physics Quantum chemistry
39	Pure & Appl. Chem., Vol. 70, No. 10, pp,1998, Printed i n Great BritainIUPAC INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY Add to Reading List Source URL: old.iupac.org Language: English - Date: 2004-06-03 12:13:38 Computational chemistry Theoretical chemistry Journal of Medicinal Chemistry International Union of Pure and Applied Chemistry Reproducibility Algorithm Monte Carlo method Science Chemistry Chemical nomenclature
40	RICE UNIVERSITY Linear Scaling Density Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions by Add to Reading List Source URL: scuseria.rice.edu Language: English - Date: 2006-05-03 17:46:09 Quantum chemistry Atomic physics Crystal Numerical analysis Gaussian Density functional theory Ab initio quantum chemistry methods Basis set Fast multipole method Chemistry Theoretical chemistry Computational chemistry

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