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Theoretical chemistry
Results: 969

#	Item
701	Advanced Review Metadynamics Alessandro Barducci, Massimiliano Bonomi and Michele Parrinello∗ Metadynamics is a powerful technique for enhancing sampling in molecular dynamics simulations and reconstructing the free-e Add to Reading List Source URL: media.wiley.com Language: English - Date: 2013-12-07 03:05:38 Theoretical chemistry Metadynamics Local Elevation Umbrella sampling Crystal structure Parallel tempering Force field Concurrent Versions System Simulation Chemistry Computational chemistry Molecular dynamics
702	PDF Document Add to Reading List Source URL: www.rae.ac.uk Language: English - Date: 2002-03-07 10:33:50 Knowledge Fields of mathematics Computational science Mathematical and theoretical biology Mathematical physics Computational mathematics Areas of mathematics Differential equation Theoretical chemistry Mathematics Science Applied mathematics
703	PDF Document Add to Reading List Source URL: www.wien2k.at Language: English - Date: 2014-03-13 03:35:51 Chemical properties Atomic physics Quantum chemistry Theoretical chemistry Wannier function Crystal Electron configuration Density of states Electron Chemistry Physics Condensed matter physics
704	PDF Document Add to Reading List Source URL: www.wiley-vch.de Language: English - Date: 2009-04-17 07:48:02 Theoretical chemistry Amsterdam Density Functional Karl James Jalkanen Vibrational circular dichroism Ab initio quantum chemistry methods Spectroscopy Nuclear magnetic resonance Raman scattering Chemical structure Chemistry Science Computational chemistry
705	PDF Document Add to Reading List Source URL: media.wiley.com Language: English - Date: 2013-08-29 13:15:58 Theoretical chemistry Bioisostere Chemical properties Isostere Octet rule Chemical bond Amine Ligand Molecular geometry Chemistry Chemical bonding Medicinal chemistry
706	PDF Document Add to Reading List Source URL: www.ptl.ethz.ch Language: English - Date: 2013-01-31 10:13:01 Technology Gas sensors Breath tests Sensors Breath gas analysis Mathematical and theoretical biology Proton-transfer-reaction mass spectrometry Gas detector Parts-per notation Measurement Chemistry Measuring instruments
707	PDF Document Add to Reading List Source URL: www-stone.ch.cam.ac.uk Language: English - Date: 2014-07-01 09:09:46 Theoretical chemistry Atomic physics Quantum chemistry Intermolecular forces GAMESS Crystal Polarizability ACES Density functional theory Chemistry Science Computational chemistry
708	PDF Document Add to Reading List Source URL: media.wiley.com Language: English - Date: 2013-08-22 07:17:24 Theoretical chemistry Biological matter Lipid bilayer Membrane biology Density functional theory Molecular dynamics Quantum chemistry Chemical potential Dynamical system Chemistry Science Molecular modelling
709	Quantum simulations of ultracold molecules Brendan Abolins, [removed] August 31, 2010 Abstract Ultracold molecules are at the forefront of efforts to explore novel many-body phenomena, offering a great deal Add to Reading List Source URL: marshallplan.squarespace.com Language: English - Date: 2011-01-30 18:08:36 Quantum mechanics Computational chemistry Theoretical chemistry Quantum field theory Schrödinger equation Variational method Quantum Monte Carlo Propagator Hamiltonian Physics Chemistry Quantum chemistry
710	PDF Document Add to Reading List Source URL: meche.mit.edu Language: English - Date: 2012-05-09 14:16:04 Theoretical chemistry Computational chemistry Atomic physics Hartree–Fock method Density functional theory Variational method Born–Oppenheimer approximation Electron Crystal Chemistry Physics Quantum chemistry

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