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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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A theoretical investigation of the physical reason for the very different luminescence properties of the two isomers adenine and 2-aminopurine
TL;DR: In this paper, the ground state and the first singlet excite state of adenine and 2-aminopurine were calculated with three different quantum chemical methods: AM1, CIS/6-31G, and CASSCF/6 -31G.
Journal ArticleDOI
Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program.
Alan R. Katritzky,Ritu Jain,Andre Lomaka,Ruslan Petrukhin,Mati Karelson,and Ann E. Visser,Robin D. Rogers +6 more
TL;DR: The melting points of several imidazolium-based ionic liquids or ionic Liquid analogues were correlated using the CODESSA program in order to develop predictive tools for determination of suitable ionic liquid salts.
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Large-scale validation of a quantum mechanics based scoring function: predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes.
Kaushik Raha,Kenneth M. Merz +1 more
TL;DR: This study uses semiempirical quantum mechanics to design a scoring function that can calculate the electrostatic interactions and solvation free energy expected during complexation and shows the predictive power and ability of this scoring function within protein targets and its ability to score ligand poses docked to a protein target.
Journal ArticleDOI
Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods
Iris Antes,Walter Thiel +1 more
TL;DR: Connection atoms are proposed as an alternative to link atoms in semi-empirical hybrid calculations that divide a system at a C−C single bond into a quantum mechanical (QM) and a molecular mechanica as discussed by the authors.
Journal ArticleDOI
Green emission from poly(fluorene)s: The role of oxidation
Egbert Zojer,Alexander Pogantsch,Emmanuelle Hennebicq,David Beljonne,Jean-Luc Brédas,Patricia Scandiucci de Freitas,Ullrich Scherf,Emil List +7 more
TL;DR: In this article, the optical properties of poly(fluorene)s containing ketonic defects were analyzed using quantum-chemical techniques, focusing on the influence of excited-state localization effects.