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8 results on '"Martin, Jan M. L."'

1. Tuning of Au/n-GaAs diodes with highly conjugated molecules

Author

Deng Guo Wu, Ghabboun, Jamal, Martin, Jan M. L., and Cahen, David

Subjects
Chemistry, Physical and theoretical -- Research, Gold -- Physiological aspects, Arsenic -- Physiological aspects, Gallium -- Physiological aspects, Molecules -- Models, Chemicals, plastics and rubber industries
Published
2001

6. Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods, derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics

Author

Karton, Amir, Tarnopolsky, Alex, Lamre, Jean-Franois, Schatz, George C., and Martin, Jan M. L.

Subjects
Computational chemistry -- Analysis, Density functionals -- Usage, Heavy elements (Cosmochemistry) -- Chemical properties, Heavy elements (Cosmochemistry) -- Atomic properties, Chemicals, plastics and rubber industries
Published
2008

7. The mechanism of aluminum-catalyzed Meerwein-Schmidt-Ponndorf-Verley reduction of carbonyls to alcohols

Author

Cohen, Revital, Graves, Christopher R., Nguyen, SonBinh T., Martin, Jan M. L., and Ratner, Mark A.

Subjects
Aluminum -- Chemical properties, Carbonyl compounds -- Chemical properties, Chemical research, Chemistry
Abstract

The mechanistic details of the Meerwein-Schmidt-Ponndorf-Verley (MSPV) reduction of ketones to the corresponding alcohols are investigated both experimentally and computationally. The results demonstrate that a direct hydrogen transfer mechanism involving a concerted six-membered ring transition state is the most favorable pathway in all calculated models, including the experimental BINOLate/Al/Ho/MePhc=O system.

Published
2004

8. Benchmark ab initio energy profiles for the gas-phase S(sub N)2 reactions Y(super -) + CH3X - -> CH3Y + X(super -) (X,Y = F,Cl, Br). Validation of hybrid DFT methods

Author

Parthiban, Srinivasan, De Oliveira, Glenisson, and Martin, Jan M. L.

Subjects
Enthalpy -- Analysis, Chemical reactions -- Research, Phase transformations (Statistical physics) -- Research, Chemicals, plastics and rubber industries
Abstract

The energetics of the gas-phase S(sub N)2 reactions Y(super -) + CH3X right arrow CH3Y + X(super -) (X,Y = F,Cl, Br), were studied using the W1 and W2 ab initio computational thermochemistry methods. The nonidentity S(sub N)2 reactions and F/F identity reaction possess transition state structures below the reactants energy while Cl/Cl and Br/Br transition structures are above the reactants energy.

Published
2001

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