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Molecular dynamics
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61	MOLECULAR PHYSICS, 10 MARCH 2004, VOL. 102, NO. 5, 499–506 Excited state proton transfer and internal conversion in o-hydroxybenzaldehyde: new insights from non-adiabatic ab initio molecular dynamics NIKOS L. DOLTSINI Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2005-02-15 06:31:22 Chemistry Nature Physical chemistry Molecular physics Quantum chemistry Spectroscopy Atomic physics Quantum mechanics Conical intersection X-ray photoelectron spectroscopy Photochemistry Excited state
62	1 Phase transitions In these lectures we shall restrict to a particular class of phase transitions namely “first order phase transitions with order parameter the [mass] density”. Physically this simply Add to Reading List Source URL: www.im.ufrj.br Language: English - Date: 2013-01-21 22:46:55 Physics Chemistry Nature Statistical mechanics Equilibrium chemistry Thermodynamics Critical phenomena Phase transitions Ising model Molecular dynamics Thermodynamic equilibrium Phase diagram
63	Theory 2.5 Director: Walter Thiel (born 1949) Add to Reading List Source URL: www.kofo.mpg.de Language: English - Date: 2014-11-10 05:49:05 Chemistry Theoretical chemistry Computational chemistry Post-HartreeFock methods Molecular modelling Ab initio quantum chemistry methods Max Planck Institute for Coal Research Semi-empirical quantum chemistry method Coupled cluster Molecular dynamics Quantum chemistry Density functional theory
64	PHYSICAL REVIEW E 80, 021126 共2009兲 Fractality of the nonequilibrium stationary states of open volume-preserving systems. I. Tagged particle diffusion Felipe Barra,1 Pierre Gaspard,2 and Thomas Gilbert2 Add to Reading List Source URL: homepages.ulb.ac.be Language: English - Date: 2011-09-06 17:32:04 Physics Transport phenomena Nature Chemistry Diffusion Non-equilibrium thermodynamics Conservation law Molecular diffusion Molecular dynamics Entropy Laws of science Ergodic theory
65	PHYSICAL REVIEW E 91, Structure and dynamics of model colloidal clusters with short-range attractions Robert S. Hoy* Department of Physics, University of South Florida, Tampa, Florida 33620, USA (Received Add to Reading List Source URL: labs.cas.usf.edu Language: English - Date: 2015-01-12 20:47:28 Physics Chemistry Thermodynamic entropy Nuclear magnetic resonance Relaxation Virial theorem Rigid body dynamics Entropy Non-equilibrium thermodynamics Cluster chemistry Molecular dynamics
66	Parallelization, Acceleration, and Advancement of Dissipative Particle Dynamics (DPD) Methods Timothy I. Mattox1, James P. Larentzos1, Christopher Stone2, Sean Ziegeler1, John K. Brennan3 and Martin Lísal4 1 Engility C Add to Reading List Source URL: physics.ujep.cz Language: English* - Date: 2016-01-11 07:15:40 Chemistry Matter Nature Condensed matter physics Dissipative particle dynamics Soft matter Molecular dynamics RDX Granularity LAMMPS
67	Ab initio path integral molecular dynamics: Basic ideas Dominik Marx and Michele Parrinello Max-Planck-Institut fu¨r Festko¨perforschung, Heisenbergstr. 1, 70569 Stuttgart, Germany ~Received 12 October 1995; accepted 6 Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2001-11-05 09:00:44 Physics Chemistry Theoretical chemistry Computational chemistry Molecular modelling Quantum chemistry CarParrinello molecular dynamics Density functional theory Molecular dynamics BornOppenheimer approximation Path integral formulation Fractional quantum mechanics
68	Approximate Bayesian Computation for Granular and Molecular Dynamics Simulations Lina Kulakova Computational Science and Engineering Laboratory ETH Zürich Add to Reading List Source URL: www.cse-lab.ethz.ch Language: English - Date: 2016-06-15 20:10:57 Statistics Statistical theory Bayesian statistics Estimation theory Probability distributions Statistical models Uncertainty quantification Bayesian network Bayesian inference Sufficient statistic Likelihood function Normal distribution
69	Simbios OpenMM Visiting Scholar Program Add to Reading List Source URL: simbios.stanford.edu Language: English - Date: 2016-06-03 17:46:29 Chemistry Computational chemistry Molecular modelling Computational science Occupations Systems engineering Molecular dynamics Molecular modeling on GPUs
70	DESRES/TRDesmond Performance on a Cluster of Multicore Processors Edmond Chow, 1 Charles A. Rendleman,1 Kevin J. Bowers,1 Ron O. Dror,1 Douglas H. Hughes,1 Justin Gullingsrud,1 Federico D. Sacerdoti,1 and Davi Add to Reading List Source URL: www.deshawresearch.com Language: English - Date: 2010-09-27 16:06:44 Computing Parallel computing Computational chemistry Molecular dynamics Molecular modelling Scientific modeling Benchmark Multi-core processor