Computational and Theoretical Chemistry - PDFSEARCH.IO - Document Search Engine

Computational and Theoretical Chemistry
Results: 190

#	Item
1	Journal of Theoretical and Computational Chemistry, Vol. 1, No–349 c World Scientific Publishing Company FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de - Date: 2002-12-09 09:59:01
2	Welcome to the Marx Group! Scientific Interests of the Marx Group: A Short Overview The general theme of our research consists in understanding structure, dynamics, and chemical reactions of complex molecular many-body s Add to Reading List Source URL: www.theochem.ruhr-uni-bochum.de Language: English - Date: 2015-07-02 11:16:52 Chemistry Computational chemistry Molecular modelling Theoretical chemistry Molecular dynamics Scientific modeling Hydronium Ab initio CarParrinello molecular dynamics Bernd Michael Rode
3	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
4	User’s Guide and Developer’s Manual Preview July 27, 2016 Online: https://svn.qmcpack.org/svn/trunk/manual/qmcpack_manual.pdf Contents 1 Introduction Add to Reading List Source URL: svn.qmcpack.org Language: English - Date: 2016-07-27 17:01:04 Chemistry Quantum chemistry Computational chemistry Theoretical chemistry Computational physics Quantum Monte Carlo Variational Monte Carlo Ab initio quantum chemistry methods David Ceperley Monte Carlo method Jellium GAMESS
5	CH+5: The neverending story or the final word? Peter R. Schreiner, SeungJoon Kim, Henry F. Schaefer, and Paul von Ragué Schleyer Citation: J. Chem. Phys. 99, ); doi: View online: http://dx.doi Add to Reading List Source URL: wwwuser.gwdg.de Language: English Chemistry Post-HartreeFock methods Computational chemistry Theoretical chemistry Coupled cluster Quadratic configuration interaction Ab initio quantum chemistry methods Davidson correction Configuration interaction Molecular vibration
6	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
7	22.6. Adaptively biased MD, steered MD, and umbrella sampling with REMDAnalyzing multi-dimensional replica exchange simulations The REMD log file for each dimension is further divided into the log messages for Add to Reading List Source URL: ambermd.org Language: English - Date: 2016-08-18 09:53:04 Computational chemistry Molecular dynamics Theoretical chemistry Local Elevation Metadynamics Xi Umbrella sampling Identical particles
8	Computational Science and Engineering (Int. Master’s Program) Technische Universität München Master’s Thesis Add to Reading List Source URL: www5.in.tum.de Language: English Computational chemistry Molecular modelling Intermolecular forces Computational physics Theoretical chemistry Molecular dynamics Ewald summation Particle Mesh Van der Waals force Molecular mechanics
9	APPENDIX 1 List of selected sites in the various part of the world at which QMS is carried out, and prominent scientists. Same order as in Section 3. Add to Reading List Source URL: www.iaqms.org Language: English - Date: 2010-02-28 06:24:47 Computational chemistry Molecular modelling Theoretical chemistry Quantum chemistry Molecular dynamics Henry F. Schaefer III Force field Quantum mechanics Draft:Bernd Michael Rode Bernd Michael Rode
10	APPENDIX 2 List of selected sites at which QMS is carried out and prominent scientists.(EUROPE and AFRICA). Same order as in Section 3. Add to Reading List Source URL: www.iaqms.org Language: English - Date: 2010-02-28 06:25:03 Chemistry Theoretical chemistry Computational chemistry Molecular modelling Quantum chemistry Spartan Molecular dynamics Chemical physics Ab initio quantum chemistry methods Inorganic chemistry TURBOMOLE Molecule

UPDATE