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Computational and Theoretical Chemistry
Results: 190

#	Item
161	PHYSICAL REVIEW A 87, [removed]Role of resonance-enhanced multiphoton excitation in high-harmonic generation of N2 : A time-dependent density-functional-theory study Xi Chu Department of Chemistry and Biochemistry Add to Reading List Source URL: www.theochem.ru.nl Language: English - Date: 2013-02-01 19:05:12 Atomic physics Molecular physics Theoretical chemistry Computational chemistry High Harmonic Generation Ionization energy Atomic orbital Time-dependent density functional theory Molecular orbital Chemistry Physics Quantum chemistry
162	1 Antisymmetrized molecular dynamics and its applications to cluster phenomena Yoshiko Kanada-En’yo1 , Masaaki Kimura2 , and Akira Ono3 1 Department Add to Reading List Source URL: arxiv.org Language: English - Date: 2012-02-09 20:25:25 Computational chemistry Theoretical chemistry Quantum mechanics Nuclear structure Advanced Micro Devices Nuclear force Wave Spin Nucleon Physics Nuclear physics Quantum chemistry
163	BSSE-Free Description of Intermolecular Force Constants in Hydrogen Fluoride and Water Dimers A. BENDE,1,* M. KNAPP-MOHAMMADY,2 S. SUHAI2 1 Add to Reading List Source URL: adatbank.transindex.ro Language: English - Date: 2011-06-28 11:14:47 Quantum chemistry Basis set superposition error Møller–Plesset perturbation theory Ab initio quantum chemistry methods Basis set Water dimer Hartree–Fock method PM3 Perturbation theory Chemistry Computational chemistry Theoretical chemistry
164	Ab Initio Study of the Ammonia–Ammonia Dimer: BSSE-Free Structures and Intermolecular Harmonic Vibrational Frequencies ´ . VIBO ´ K,1 G. J. HALA Add to Reading List Source URL: adatbank.transindex.ro Language: English - Date: 2011-06-28 10:47:05 Quantum chemistry Atomic physics Hartree–Fock method Møller–Plesset perturbation theory Ab initio quantum chemistry methods Basis set superposition error Gaussian Water dimer Electronic correlation Chemistry Computational chemistry Theoretical chemistry
165	Theoretical Study of Hydrogen Bonds Between Acetylene and Selected Proton Donor Systems ´ . VIBO ´ K,2 G. J. HALA ´ SZ,3 S. SUHAI4 Add to Reading List Source URL: adatbank.transindex.ro Language: English - Date: 2011-06-28 10:46:39 Quantum chemistry Møller–Plesset perturbation theory Hartree–Fock method Basis set superposition error MP2 MPEG-1 Audio Layer II Molecular orbital Gaussian Perturbation theory Chemistry Computational chemistry Theoretical chemistry
166	BSSE-Corrected Geometry and Harmonic and Anharmonic Vibrational Frequencies of Formamide–Water and Formamide–Formamide Dimers A. BENDE,1,2 S. SUHAI2 1 Add to Reading List Source URL: adatbank.transindex.ro Language: English - Date: 2011-06-28 10:46:16 Theoretical chemistry Chemical bonding Basis set superposition error Intermolecular forces Ab initio quantum chemistry methods Crystal Møller–Plesset perturbation theory Water dimer Hydrogen bond Chemistry Quantum chemistry Computational chemistry
167	Copyright © 2006 American Scientiﬁc Publishers All rights reserved Printed in the United States of America Journal of Computational and Theoretical Nanoscience Add to Reading List Source URL: lmi.bwh.harvard.edu Language: English - Date: 2007-11-28 13:12:51 Particle Computational science Science Computational fluid dynamics Computational physics Statistical mechanics Computational chemistry Molecular dynamics Molecular modelling
168	Tools and Methods for Multiscale Biomolecular Simulations Celeste Sagui Department of Physics, NC State University, Raleigh, NC Outline Add to Reading List Source URL: www.mcc.uiuc.edu Language: English - Date: 2011-12-30 23:13:08 Theoretical chemistry Multigrid method Numerical analysis Force field Ewald summation Implicit solvation Ab initio quantum chemistry methods Density functional theory AMBER Chemistry Computational chemistry Molecular modelling
169	Microsoft Word - Applying for a visiting researcher scholarship at the CTCC.docx Add to Reading List Source URL: www.ctcc.no Language: English Research Knowledge University of Oslo Postdoctoral research Visiting scholar Centre for Theoretical and Computational Chemistry Education Academia Academic administration
170	ITR Collaborative Research: NOVEL SCALABLE SIMULATION TECHNIQUES FOR CHEMISTRY, MATERIALS SCIENCE, AND BIOLOGY Principal Investigators: R. Car and A. Selloni (Princeton U.), L. Kale and J. Torellas (U. of Add to Reading List Source URL: www.mcc.uiuc.edu Language: English - Date: 2011-12-30 23:13:08 Molecular dynamics Molecular modelling CP2K Algorithm Computer science Centre européen de calcul atomique et moléculaire Theoretical chemistry Science Chemistry Computational chemistry

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