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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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In this paper, a new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described, in which the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time.Abstract:
A new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described. In it the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time. Results for 167 molecules are reported. Parameters are currently available for C, H, 0, and N.read more
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Variational transition-state theory and semiclassical tunnelling calculations with interpolated corrections: a new approach to interfacing electronic structure theory and dynamics for organic reactions
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Effect of structural properties of acid dyes on their adsorption behaviour from aqueous solutions by amine modified silica.
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Pelayo Camps,Xavier Formosa,Carles Galdeano,Diego Muñoz-Torrero,Lorena Ramírez,Elena Gómez,Nicolas Isambert,Rodolfo Lavilla,Albert Badia,M. Victòria Clos,Manuela Bartolini,Francesca Mancini,Vincenza Andrisano,Mariana P. Arce,M. Isabel Rodríguez-Franco,Oscar Huertas,Thomai Dafni,F. Javier Luque +17 more
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Molybdenum‐Catalyzed Olefin Epoxidation: Ligand Effects
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Inhibitive properties, adsorption and a theoretical study of 3,5-bis(n-pyridyl)-4-amino-1,2,4-triazoles as corrosion inhibitors for mild steel in perchloric acid
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