Computational quantum mechanics: An underutilized tool in thermodynamics

Stanley I. Sandler; Marcelo Castier

doi:10.1351/pac200779081345

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Computational quantum mechanics: An underutilized tool in thermodynamics

Stanley I. Sandler and Marcelo Castier

Published/Copyright: January 1, 2009

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From the journal Pure and Applied Chemistry Volume 79 Issue 8

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Sandler, Stanley I. and Castier, Marcelo. "Computational quantum mechanics: An underutilized tool in thermodynamics" Pure and Applied Chemistry, vol. 79, no. 8, 2007, pp. 1345-1359. https://doi.org/10.1351/pac200779081345

Sandler, S. & Castier, M. (2007). Computational quantum mechanics: An underutilized tool in thermodynamics. Pure and Applied Chemistry, 79(8), 1345-1359. https://doi.org/10.1351/pac200779081345

Sandler, S. and Castier, M. (2007) Computational quantum mechanics: An underutilized tool in thermodynamics. Pure and Applied Chemistry, Vol. 79 (Issue 8), pp. 1345-1359. https://doi.org/10.1351/pac200779081345

Sandler, Stanley I. and Castier, Marcelo. "Computational quantum mechanics: An underutilized tool in thermodynamics" Pure and Applied Chemistry 79, no. 8 (2007): 1345-1359. https://doi.org/10.1351/pac200779081345

Sandler S, Castier M. Computational quantum mechanics: An underutilized tool in thermodynamics. Pure and Applied Chemistry. 2007;79(8): 1345-1359. https://doi.org/10.1351/pac200779081345

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Published Online: 2009-01-01

Published in Print: 2007-01-01

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Preface
Computational quantum mechanics: An underutilized tool in thermodynamics
Verification of time-reversibility requirementfor systems satisfying the Evans-Searles fluctuation theorem
Bond-dissociation enthalpies in the gas phase and in organic solvents: Making ends meet
Structure, magnetism, and thermodynamics of the novel rare earth-based R5T4 intermetallics
Life, data, and everything
Controlling structure in associating polymer-surfactant mixtures
Three frontiers in the thermodynamics of protein solutions
Thermodynamic problems in structural molecular biology
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https://doi.org/10.1351/pac200779081345

Keywords for this article

ab initio; phase behavior; quantum mechanics; solvation models; thermodynamics; virial coefficient

Articles in the same Issue

Preface
Computational quantum mechanics: An underutilized tool in thermodynamics
Verification of time-reversibility requirementfor systems satisfying the Evans-Searles fluctuation theorem
Bond-dissociation enthalpies in the gas phase and in organic solvents: Making ends meet
Structure, magnetism, and thermodynamics of the novel rare earth-based R5T4 intermetallics
Life, data, and everything
Controlling structure in associating polymer-surfactant mixtures
Three frontiers in the thermodynamics of protein solutions
Thermodynamic problems in structural molecular biology
Critically evaluated rate coefficients for free-radical polymerization Part 6: Propagation rate coefficient of methacrylic acid in aqueous solution (IUPAC Technical Report)