(Q58482709)

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Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic ester

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title

Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic ester (English)

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main subject

general chemistry

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computational mathematics

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author name string

Marc F. Lensink

series ordinal

1

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Janez Mavri

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2

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Herman J. C. Berendsen

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3

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publication date

June 1999

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published in

Journal of Computational Chemistry

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volume

20

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issue

8

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page(s)

886-895

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Free energy simulations

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21 January 2018

Tunneling dynamics in dissipative curve-crossing problems

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21 January 2018

The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties

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21 January 2018

The active site of papain. All-atom study of interactions with protein matrix and solvent

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21 January 2018

Molecular dynamics with coupling to an external bath

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21 January 2018

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

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Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency To Form Internal Hydrogen Bonds in the Gas Phase and in Aqueous Solution

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21 January 2018

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

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AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution

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Electron transfers in chemistry and biology

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Bio-molecular dynamics comes of age

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retrieved

21 January 2018

Identifiers

DOI

10.1002/(SICI)1096-987X(199906)20:8<886::AID-JCC13>3.0.CO;2-J

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(Q58482709)

Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic ester

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