Michael J. S. Dewar

Ground states of molecules. 38. The MNDO method. Approximations and parameters

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTGround states of molecules. 38. The MNDO method. Approximations and parametersMichael J. S. Dewar and Walter ThielCite this: J. Am. C...

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDevelopment and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelMichael ...

Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactions

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTDevelopment and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactionsMicha...

A semiempirical model for the two-center repulsion integrals in the NDDO approximation

Alternative view of enzyme reactions.

Since adsorption of the substrate in the active site of an enzyme can occur only if all solvent is squeezed out from between them, any reaction between them takes place in the a...

Applications of quantum mechanical molecular models to chemical problems. Part 70. Quantum mechanical molecular models

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTApplications of quantum mechanical molecular models to chemical problems. Part 70. Quantum mechanical molecular modelsMichael J. S. D...

Ground states of molecules. 64.<scp>MNDO</scp> Calculations for compounds containing bromine

Abstract MNDO has been parametrized for bromine. Since d atomic orbitals (AOS) are not included, the calculations are restricted to Br I . Heats of formation, molecular geometri...