Least-squares fitting approach using energy, gradient and Hessian data to obtain an accurate quartic force field: Application to H2O and H2CO
Philippe Carbonniere, Didier Begue, Alain Dargelos et al. · 2003
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Variation of the Energy Landscape of a Small Peptide under a Change from the ECEPP/2 Force Field to ECEPP/3
Frank Eisenmenger, Ulrich H. E. Hansmann · J. Phys. Chem. B 101 (1997) 3304 -3310 · 1997
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Ab initio thermochemistry beyond chemical accuracy for first-and second-row compounds
Jan M. L. Martin · NATO ASI Series C 535, 373-415 (1999) [ISBN 0-7923-5741-8] · 1998
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Quantum and classical dynamics of methane scattering
Robin Milot · 2001
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Extrapolative Analysis of Fast-Switching Free Energy Estimates in a Molecular System
Daniel M. Zuckerman, Thomas B. Woolf · 2001
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Accurate interaction energies from perturbation theory based on Kohn-Sham model
Rafał Podeszwa, Krzysztof Szalewicz · 2005
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The correlation energy as an explicit functional of the one-particle density matrix from a determinantal reference state
James Finley · 2005
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Zirconium oxidation under high energy heavy ion irradiation
N. Bererd, A. Chevarier, N. Moncoffre et al. · Journal of Applied Physics 97 (2005) 083528 (7 pages) · 2004
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Developments for Reference--State One--Particle Density--Matrix Theory
James P. Finley · 2004
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Thermal Study of the X+YCl (X, Y=H, D) Reactions
Li Yao, Ke-Li Han, He-Shan Song et al. · 2003
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Theoretical calculation of the surface energy of water
Naohisa Ogawa, Yoshiki Matsuura · 2004
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Development of Novel Density Functionals for Thermochemical Kinetics
A. Daniel Boese, Jan M. L. Martin · Journal of Chemical Physics 121, 3405-3416 (2004) · 2004
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Calculation of single-beam two-photon absorption rate of lanthanides: effective operator method and perturbative expansion
Chang-Kui Duan, Gang Ruan, Michael F. Reid · THE JOURNAL OF CHEMICAL PHYSICS 121, 8183-6 (2004) · 2005
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Definitive heat of formation of methylenimine, CH2=NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory
Glenisson de Oliveira, Jan M. L. Martin, Indira K. C. Silwal et al. · Journal of Computational Chemistry 22, 1297-1305 (2001) · 2001
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Solvation, relaxation, and geminate recombination of electrons generated by two 200 nm photon ionization of liquid H2O and D2O
Rui Lian, Robert A. Crowell, Ilya A. Shkrob · 2004
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Extracting Work From A Single Heat Bath
Arbab A. Khan, M. S. Ansari · 2004
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Rationalization of pi(sigma) anti(aromaticity) in all metal molecular clusters
Ayan Datta, Swapan K. Pati · 2005
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The two electron molecular bond revisited: from Bohr orbits to two-center orbitals
Goong Chen, Siu A. Chin, Yusheng Dou et al. · Advances in Atomic, Molecular and Optical Physics, v. 51, Edited by H.H. Stroke, Elsevier (2005), pp. 93-238. · 2005
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Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride
Cristian V. Diaconu, Art E. Cho, J. D. Doll et al. · J. Chem. Phys. 121, 10026 (2004) · 2004
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Description of the Chemical Reaction Path in the HCO Molecule: A Combined Configuration Interaction and Tight-Binding Approach
N. C. Bacalis, A. Metropoulos, D. A. Papaconstantopoulos · 2004
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