Quantum chemistry composite methods

Results: 8



#Item
1Quantum chemistry / Ab initio quantum chemistry methods / International Union of Pure and Applied Chemistry / Hartree–Fock method / Force field / Post-Hartree–Fock / Basis set / MPEG-1 Audio Layer II / Quantum chemistry composite methods / Chemistry / Computational chemistry / Theoretical chemistry

Pure &App/. Chern., Vol. 70, No. 4, pp, 1998. Printed in Great BritainIUPAC INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY

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Source URL: old.iupac.org

Language: English - Date: 2004-06-03 12:09:55
2Theoretical chemistry / Chemical bonding / Density functional theory / Hybrid functional / Energy minimization / Molecular orbital / Quantum chemistry composite methods / Chemistry / Computational chemistry / Quantum chemistry

8514 J. Phys. Chem. A 2004, 108, Improving the Accuracy of Density-Functional Theory Calculation: The Statistical Correction Approach

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:05
3Computational chemistry / Density functional theory / Hybrid functional / Basis set / Quantum chemistry composite methods / Chemistry / Theoretical chemistry / Quantum chemistry

Chemical Physics Letters–130 www.elsevier.com/locate/cplett Neural network correction for heats of formation with a larger experimental training set and new descriptors Xue-Mei Duan a, Zhen-Hua Li a,b, G

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:09
4Theoretical chemistry / Chemical bonding / Density functional theory / Hybrid functional / Energy minimization / Molecular orbital / Quantum chemistry composite methods / Chemistry / Computational chemistry / Quantum chemistry

8514 J. Phys. Chem. A 2004, 108, [removed]Improving the Accuracy of Density-Functional Theory Calculation: The Statistical Correction Approach

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:05
5Computational chemistry / Density functional theory / Hybrid functional / Basis set / Quantum chemistry composite methods / Chemistry / Theoretical chemistry / Quantum chemistry

Chemical Physics Letters[removed]–130 www.elsevier.com/locate/cplett Neural network correction for heats of formation with a larger experimental training set and new descriptors Xue-Mei Duan a, Zhen-Hua Li a,b, G

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Source URL: yangtze.hku.hk

Language: English - Date: 2010-12-19 08:35:09
6Møller–Plesset perturbation theory / Ab initio quantum chemistry methods / Quantum chemistry composite methods / Computational chemistry / Theoretical chemistry / Basis set

JOURNAL OF CHEMICAL PHYSICS VOLUME 118, NUMBER 2 8 JANUARY 2003

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Source URL: dugi-doc.udg.edu

Language: English - Date: 2013-05-13 07:36:35
7Atomic physics / Chemical properties / Electron / Leptons / Dipole / Ionization energy / Chemical bond / Quantum chemistry composite methods / Chemistry / Physics / Quantum chemistry

J. Phys. Chem. A 1999, 103, [removed]Dipole-Bound Anion of the HNNH3 Isomer of Hydrazine. An Ab Initio Study Piotr Skurski

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Source URL: simons.hec.utah.edu

Language: English - Date: 2008-07-29 17:15:08
8Theoretical chemistry / Basis set superposition error / Møller–Plesset perturbation theory / Hartree–Fock method / Interaction energy / Basis set / MPEG-1 Audio Layer II / Quantum chemistry composite methods / Chemistry / Computational chemistry / Quantum chemistry

BSSE-Free Description of the Formamide Dimers A. BENDE,1 Á. VIBÓK,1 G. J. HALÁSZ,2 S. SUHAI3 1 University of Debrecen, Department of Theoretical Physics, H-4010 Debrecen, Hungary

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Source URL: adatbank.transindex.ro

Language: English - Date: 2011-06-28 11:15:27
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