Journal ArticleDOI
Comparison of semiempirical and ab initio transition states
Stefan Schröder,Walter Thiel +1 more
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This article is published in Journal of the American Chemical Society.The article was published on 1985-07-01. It has received 50 citations till now. The article focuses on the topics: Ab initio & Ab initio quantum chemistry methods.read more
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A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
TL;DR: In this paper, a combined quantum mechanical and molecular mechanical potential has been developed for the study of reactions in condensed phases, where semi-empirical methods of the MNDO and AM1 type are used, while the molecular mechanics part is treated with the CHARMM force field.
Journal ArticleDOI
Distonic radical cations in gaseous and condensed phase
TL;DR: In this paper, the authors demontre que les radicaux cationiques CH 3 OH +, CH 3 NH 2 + and CH 3 ClH + ont des isomeres stables.
Journal ArticleDOI
Computer simulation and analysis of the reaction pathway of triosephosphate isomerase
Paul A. Bash,Martin J. Field,Robert C. Davenport,Gregory A. Petsko,Dagmar Ringe,Martin Karplus +5 more
TL;DR: The results suggest that, although Lys-12 is most important, many other residues within 16 A of the substrate contribute and that histidine-95 as the imidazole/imidazolate pair could act as an acid/base catalyst.
Journal ArticleDOI
Updated Hessian matrix and the restricted step method for locating transition structures
TL;DR: A family of the updated Hessian matrices for locating transition structures is presented and an analysis and improvement of the restricted step algorithm described by Culot et al. is proposed.
Journal ArticleDOI
Quantum chemical study of the electronic structure and geometry of surface alkoxy groups as probable active intermediates of heterogeneous acidic catalysts: What are the adsorbed carbenium ions?
TL;DR: In this article, the electronic structure and geometry of alkoxy groups on the surface of zeolites with a high silica content were analyzed and the net positive charge of the alkyl fragments was found to be low and almost constant when passing from methoxyl to isopropoxyl substituents.
Related Papers (5)
Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters
Michael J. S. Dewar,Walter Thiel +1 more
Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen
Michael J. S. Dewar,Walter Thiel +1 more