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Computational and Theoretical Chemistry
Results: 190

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21	359 Charge, hydrophobicity, and confined water: putting past simulations into a simple theoretical framework1 Add to Reading List Source URL: www.englandlab.com Language: English - Date: 2011-07-05 13:34:58 Computational chemistry Molecular modelling Proteins Hydrophobic effect Protein folding Hydrophobe Implicit solvation GroEL Hydrophobic collapse Chemistry Protein structure Intermolecular forces
22	Advanced Scientific Computing Research FY 2004 Accomplishment Scientific Application Prototype Project Fundamental Algorithms for Advanced Applications in Science and Technology-Low Separation Rank Approximations for Add to Reading List Source URL: www.csm.ornl.gov Language: English - Date: 2006-06-16 09:46:25 Computational science Theoretical chemistry Numerical analysis Computational physics Partial differential equations Computational electromagnetics Computational chemistry Algorithm Wavelet Science Chemistry Mathematics
23	Published on WebAre 1,5-Disubstituted Semibullvalenes that Have C2v Equilibrium Geometries Necessarily Bishomoaromatic? Eric C. Brown,* Daven K. Henze, and Weston Thatcher Borden Contribution from the Depart Add to Reading List Source URL: adjoint.colorado.edu Language: English - Date: 2004-10-13 15:35:33 Computational chemistry Theoretical chemistry Molecular physics Multi-configurational self-consistent field MOLCAS Molecular orbital Electronic correlation Hybrid functional Bond-dissociation energy Chemistry Quantum chemistry Chemical bonding
24	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
25	University of Illinois at Urbana-Champaign Beckman Institute for Advanced Science and Technology Theoretical and Computational Biophysics Group Computational Biophysics Workshop Shape-Based Coarse Add to Reading List Source URL: www.ks.uiuc.edu Language: English - Date: 2011-05-05 18:52:05 Computational chemistry Protein structure Molecular dynamics NAMD Crystallography Protein methods Granularity Force field STING Chemistry Science Molecular modelling
26	Curriculum Vitae Hendrik J. Monkhorst Quantum Theory project and Physics Department University of Florida Gainesville FL32611-8435 Add to Reading List Source URL: www.qtp.ufl.edu Language: English - Date: 2006-08-18 00:00:00 Quantum chemistry Crystal Hartree–Fock method Ab initio quantum chemistry methods Physical Review Chemistry Computational chemistry Theoretical chemistry
27	2013 Digital Rates SciVerse ScienceDirect: Chemistry SciVerse ScienceDirect CHEMISTRY— Add to Reading List Source URL: www.elsevierpublishingsolutions.com Language: English - Date: 2013-07-26 09:17:39 Medicinal chemistry Inorganica Chimica Acta Analytica Chimica Acta Journal of Molecular Structure Computational and Theoretical Chemistry Journal of Medicinal Chemistry Journal of Chromatography A Journal of Chromatography B Tetrahedron Publishing Academic publishing Chemistry
28	THE JOURNAL OF CHEMICAL PHYSICS 133, Ground and excited electronic states of azobenzene: A quantum Monte Carlo study M. Dubecký,1 R. Derian,1 L. Mitas,2 and I. Štich1,a) 1 Add to Reading List Source URL: altair.physics.ncsu.edu Language: English - Date: 2011-10-09 23:09:35 Science Mathematical optimization Quantum Monte Carlo Variational Monte Carlo Density functional theory ACES Computational chemistry Chemistry Quantum chemistry Theoretical chemistry
29	FOUNDATIONS OF DENSITY-FUNCTIONAL THEORY J. Hafner ¨ Materialphysik and Center for Computational Material Institut fur Add to Reading List Source URL: cms.mpi.univie.ac.at Language: English - Date: 2003-03-27 07:20:28 Chemistry Atomic physics Kohn–Sham equations Calculus of variations Local-density approximation Wave function Thomas–Fermi model Computational chemistry Theoretical chemistry Physics Density functional theory Quantum mechanics
30	University of Illinois at Urbana-Champaign Beckman Institute for Advanced Science and Technology Theoretical and Computational Biophysics Group Computational Biophysics Workshop Stretching Deca-alanine Add to Reading List Source URL: www.ks.uiuc.edu Language: English Molecular modelling Molecular dynamics NAMD Simulation Hydrogen bond Visual Molecular Dynamics Chemistry Science Computational chemistry

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