Optimization of parameters for semiempirical methods I. Method

Keywords

MNDO, Diatomic molecule, Simple (philosophy), Series (stratigraphy), Expression (computer science)

References

• Ground States of Molecules. 38. The MNDO Method. Approximations and ParametersMichael J. S. Dewar, Walter Thiel — 1977
• Conditioning of Quasi-Newton Methods for Function MinimizationDavid F. Shanno — 1970
• Computational Experience with Quadratically Convergent Minimisation MethodsB. A. Murtagh — 1970
• A Rapidly Convergent Descent Method for MinimizationR. Fletcher, M. J. D. Powell — 1963
• A family of variable-metric methods derived by variational meansDonald Goldfarb — 1970
• The evaluation of the one-centre integrals in the semi-empirical molecular orbital theoryL. Oleari, L. Di Sipio, G. De Michelis — 1966
• Applications of quantum mechanical molecular models to chemical problems. Part 70. Quantum mechanical molecular modelsMichael J. S. Dewar — 1985
• Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactionsMichael J. S. Dewar, Donn M. Storch — 1985
• Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelMichael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy — 1985
• Variance Algorithm for MinimizationWilliam C. Davidon — 1968

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• Development of Weiner et al. Force Field Parameters Suitable for Conformational Studies of [1, 4]-Benzodiazepines and Related CompoundsJordi Canals — 1997
• Computational methods in flavin research.幸司 舘野 — 1999
• Proton Magnetic Resonance and Molecular Simulation in Configurational and Conformational Analysis of Cyclohexanone DerivativesN. S. Pivnenko, L. A. Kutulya, T. G. Drushlyak — 2002
• Correlation with redox potentials and inhibitory effects on Epstein-Barr virus activation of azaanthraquinones.Junko Koyama, Izumi Morita, Kiyoshi Tagahara — 2001
• Computational, ReactIR-, and NMR-spectroscopic investigations on the chiral formyl anion equivalent N-(alpha-lithiomethylthiomethyl)-4-isopropyl-5,5-diphenyloxazolidin-2-one and related compounds.Christoph Gaul, Per I. Arvidsson, Walter Bauer — 2001
• Coulomb Distortion of Carbododecahedron C202+N. A. Poklonskii, Е. F. Kislyakov, O. N. BUBEL' — 2002
• From Molecules to Particles: Quantum-chemical View Applied to Fumed SilicaE. F. Sheka, V. Khavryutchenko, Eugeniya V. Nikitina — 1999
• A theoretical (DFT, GIAO-NMR, NICS) study of the carbocations and oxidation dications from azulenes, homoazulene, benzazulenes, benzohomoazulenes, and the isomeric azulenoazulenes.Aamir A. Rehman — 2003
• QM/MM investigations of organic chemistry oriented questions.Thomas Schmidt, Alexander Paasche, Christoph Grebner — 2014
• 4-(Tetrahydro-4H-thiopyran-1-oxide-4-ylidene)-cyclohexanone oxime in the solid-state. A two-dimensional network of enantiomorphous chains interconnected by weak hydrogen bonds.Robert B. Hawkins, S. Treiber — 2005
• Hydrogen bonding in cubic(H2O)8andOH∙(H2O)7clustersStephen D. Belair, Joseph S. Francisco, Sherwin J. Singer — 2005
• Molecular modeling of organic and biomolecular systems using BOSS and MCPRO芳則 井本, 富美代 見上, 真紀 湯川 — 2005
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• Biological studies of new organotin(IV) complexes of thioamide ligands.成郎 川崎, 裕 鈴木, 朋子 仲吉 — 2008
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• Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug DesignMaría José Moral Moro — 2010

Related papers

• On the applicability of the MNDO method to studies of nucleophilic aromatic substitution in polyfluoroaromaticsIan W. Parsons — 1982
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• A comparison of semi-empirical SCF–MO and ab initio energy surfaces for the Beckmann rearrangementPeter Hunt, Henry S. Rzepa — 1989
• NMR studies and semiempirical calculations on the structure of glycoamidinesMartı́n Ávalos, Reyes Babiano, Pedro Cintas — 1996
• NMR Studies and Semiempirical Calculations on the Structure of Glycoamidines.Martı́n Ávalos, Reyes Babiano, Pedro Cintas — 1996
• Theoretical investigations of methanesulphonamide as a hydroxy group equivalent in drugs: examples from possible β-adrenergic agents and analysis of computational methodsSid Topiol, Michael Sabio, Paul Erhardt — 1988
• MNDO calculations on diazirinesDavid Burkholder, W. E. Jones, Kenneth W. Ling — 1980
• Development and status of MINDO/3 and MNDOMichael J. S. Dewar — 1983