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Computational and Theoretical Chemistry
Results: 190

#	Item
101	PHYSICAL REVIEW B 87, [removed]Evolution of the persistent spin helix in the presence of Hartree-Fock fields Matthias C. L¨uffe,1 Jeroen Danon,1,2 and Tamara S. Nunner1 1 Add to Reading List Source URL: users.physik.fu-berlin.de Language: English - Date: 2013-03-14 11:44:02 Spintronics Computational chemistry Rotational symmetry Theoretical chemistry Hartree–Fock method Crystal Relaxation Spin Electron Physics Chemistry Atomic physics
102	Symmetry and Complexity: Fundamental Concepts of Research in Chemistry Add to Reading List Source URL: hyle.org Language: English - Date: 2013-03-20 15:22:17 Theoretical chemistry Atomic physics Computational chemistry Molecular orbital Chemical bond Molecular symmetry Orbital hybridisation Sigma bond Linear combination of atomic orbitals Chemistry Chemical bonding Quantum chemistry
103	Density Functional Calculations with PARAGAUSS Perspectives for modeling catalyst materials Notker Rösch Department Chemie and Add to Reading List Source URL: www.lrz.de Language: English - Date: 2014-07-28 09:29:19 Science Theoretical chemistry Hybrid functional Crystal Gaussian Computational chemistry Chemistry Density functional theory Physics
104	Opportunities for Discovery: Theory and Computation in Basic Energy Sciences Add to Reading List Source URL: science.energy.gov Language: English - Date: 2010-12-29 10:30:55 Physics Computational science Courant Institute of Mathematical Sciences Science Computation Chemistry Academia Theoretical computer science Mathematics Computer science
105	Hindawi Publishing Corporation Journal of Atomic, Molecular, and Optical Physics Volume 2012, Article ID[removed], 14 pages doi:[removed][removed]Review Article Add to Reading List Source URL: downloads.hindawi.com Language: English - Date: 2014-05-08 04:22:25 Chemical kinetics Theoretical chemistry Kinetic Monte Carlo Energy Transition state Metastability Metadynamics Periodic boundary conditions Protein folding Chemistry Computational chemistry Molecular dynamics
106	Theoretical technologies in an “experimental” setting: empirical modeling of proteinic objects and simulation of their dynamics within scientific collaborations around a supercomputer. Frédéric Wieber (Archives Hen Add to Reading List Source URL: philsci-archive.pitt.edu Language: English - Date: 2010-10-07 11:18:22 Molecular modelling Computational chemistry Bioinformatics Biology Molecular dynamics Molecular model Protein folding Chemistry Science Protein structure
107	arXiv:1412.3666v1 [physics.comp-ph] 11 Dec[removed]Photoionization of few electron systems with a hybrid Coupled Channels approach Vinay Pramod Majety, Alejandro Zielinski and Armin Scrinzi‡ Physics Department, Ludwig Ma Add to Reading List Source URL: arxiv.org Language: English - Date: 2014-12-11 20:29:42 Atomic physics Computational chemistry Theoretical chemistry Molecular physics Electron Schrödinger equation Hartree–Fock method Configuration interaction Ionization energy Chemistry Physics Quantum chemistry
108	The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data Harry Partridge and David W. Schwenke NASA Ames Research Center, Moffett F Add to Reading List Source URL: history.arc.nasa.gov Language: English - Date: 2014-06-16 15:21:21 Computational chemistry Science Quantum mechanics Theoretical chemistry Davidson correction ACES Born–Oppenheimer approximation Ab Initio Perturbation theory Chemistry Physics Quantum chemistry
109	DEPARTMENT OF ENERGY COMPUTATIONAL SCIENCE GRADUATE FELLOWSHIP DEIXIS THE ANNUAL Add to Reading List Source URL: www.krellinst.org Language: English - Date: 2014-10-21 12:22:13 Office of Scientific and Technical Information Computational chemistry Theoretical chemistry Computational science
110	MASTER DE PHYSIQUE ET APPLICATIONS - 2ème année Spécialité Sciences des Matériaux et Nano-objets UPMC Paris 6, ENS Ulm, Chimie ParisTech, ESPCI et l’École Polytechnique Proposition de stage[removed]Laboratoire Add to Reading List Source URL: www.impmc.upmc.fr Language: English - Date: 2014-10-07 08:50:07 University of Paris Ab initio Jussieu Metadynamics Nature Computational chemistry Theoretical chemistry Pierre and Marie Curie University

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