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Path integral molecular dynamics
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1	THE JOURNAL OF CHEMICAL PHYSICS 130, 194510 共2009兲 On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy Alexander Witt, Sergei D. Ivanov,a兲 Motoyuki Shiga Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2009-05-20 07:41:47 Path integral molecular dynamics Quantum Monte Carlo Quantum chemistry
2	Proc. Idea-Finding Symposium Frankfurt Institute for Advanced Studies–153 Idea-Finding Symposium Frankfurt Institute for Advanced Studies Add to Reading List Source URL: ftp.theochem.rub.de Language: English - Date: 2004-02-24 03:00:44 Chemistry Quantum chemistry Theoretical chemistry Computational chemistry Computational physics Molecular modelling CarParrinello molecular dynamics Molecular dynamics Density functional theory BornOppenheimer approximation HartreeFock method Path integral molecular dynamics
3	THE JOURNAL OF CHEMICAL PHYSICS 132, 031101 共2010兲 Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water Sergei D. Ivanov,1 Alexander Witt Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2010-01-18 04:42:32 Physics Chemistry Nature Quantum mechanics Path integral molecular dynamics Water model Infrared spectroscopy Redshift Heavy water
4	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
5	Subscriber access provided by UNIV MIKOLAJA KOPERNIKA Article Quantum Effects on Vibrational and Electronic Spectra of Hydrazine Studied by “On-the-Fly” ab Initio Ring Polymer Molecular Dynamics Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2009-04-01 07:43:53 Chemistry Theoretical chemistry Computational chemistry Ab initio quantum chemistry methods Molecular dynamics Path integral molecular dynamics Spartan PQS
6	CHAPTER 5 Kinetic Isotope Eﬀects from Hybrid Classical and Quantum Path Integral Computations JIALI GAO, KIN-YIU WONG, DAN T. MAJOR, Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:06 Statistical mechanics Computational chemistry Lagrangian mechanics Free energy perturbation Hagen Kleinert Path integral formulation Action Hydrogen atom Molecular dynamics Physics Quantum mechanics Quantum field theory
7	Combined QM/MM and Path Integral Simulations of Kinetic Isotope Effects in the Proton Transfer Reaction Between Nitroethane and Acetate Ion in Water JIALI GAO,1,2 KIN-YIU WONG,1 DAN T. MAJOR1,3 1 Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Computational chemistry Statistical mechanics Chemical kinetics Kinetic isotope effect Physical organic chemistry Free energy perturbation Molecular dynamics Quantum mechanics Path integral formulation Physics Chemistry Science