Quantum mechanical solvation models

In our quantum mechanical solvation modeling,12 27 we take the standard state of the vapor to be a 1 molar ideal gas at 298° K and the standard state of the solute to be a hypothetical 1 molar Henry s law solute at the same... 

Perhaps the most widely discussed source of uncertainty in electrostatic calculations is the location of the solute/solvent boundary. The most common treatment is to place the boundary at the surface of a set of overlapping spheres centered at the nuclei. But what radius should one use for those spheres One common answer is van der Waals radii times I.2.46 In our own quantum mechanical solvation models,12 27 and those of several others59, 69, these radii are empirical parameters. Recently Barone et al.70 have modified the PCM to use charge-dependent united-atom spheres instead of all-atom spheres, and they optimized the electrostatic radii for a... 

Giesen, D. J., Storer, J., Cramer, C. J. and Truhlar, D. J. General semiempirical quantum mechanical solvation model for nonpolar solvation free energies, n-hexadacane., J.Am. Chem.Soc., 117 (1995), 1057-1068... 

XSOL Extended RISM and quantum mechanical solvation model... 

A General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane. 

D. J. Giesen, C. J. Cramer, and D. G. Truhlar,/. Phys. Chem., submitted for publication. A Semiempirical Quantum Mechanical Solvation Model for Solvation Free Energies in All... 

Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level" ... 

Prediction of tautomeric equilibria by a quantum mechanical continuum model of solvation Tautomerism of thiophenes... 

B. Mennucci, Time dependent solvation a new frontier for quantum mechanical continuum models, Theor. Chem. Acc., 116 (2006) 31—42. 

Quantum Mechanical/Molecular Mechanical Solvation Models for Biomolecules... 

The GB equation is suitable for the description of solvent effects in molecular mechanics and dynamics [16], as well as in quantum mechanical calculations (17,18]. An excellent review of implicit solvation models, with more than 900 references, is given by Cramer and Truhlar [19]. 

Cramer C J and Truhlar D G 1995. Continuum Solvation Models Classical and Quantum Mechanical Implementations. In Lipkowitz K B and D B Boyd (Editors) Reviews in Computational Chemistry Volume 6. New York, VCH Publishers, pp. 1-72. 

Methods for evaluating the effect of a solvent may broadly be divided into two types those describing the individual solvent molecules, as discussed in Section 16.1, and those which treat the solvent as a continuous medium. Combinations are also possible, for example by explicitly considering the first solvation sphere and treating the rest by a continuum model. Each of these may be subdivided according to whether they use a classical or quantum mechanical description. 

C. J. Cramer and D. G. Truhlar, Development and biological applications of quantum mechanical continuum solvation models, in Quantitative Treatments of Solute/Solvent Interactions, P. Politzer and J. S. Murray, eds., Elsevier, Amsterdam (1994), pp. 9-54. [Theor. Comp. Chem. 2 9 (1994).]... 

Abstract This chapter reviews the theoretical background for continuum models of solvation, recent advances in their implementation, and illustrative examples of their use. Continuum models are the most efficient way to include condensed-phase effects into quantum mechanical calculations, and this is typically accomplished by the using self-consistent reaction field (SCRF) approach for the electrostatic component. This approach does not automatically include the non-electrostatic component of solvation, and we review various approaches for including that aspect. The performance of various models is compared for a number of applications, with emphasis on heterocyclic tautomeric equilibria because they have been the subject of the widest variety of studies. For nonequilibrium applications, e.g., dynamics and spectroscopy, one must consider the various time scales of the solvation process and the dynamical process under consideration, and the final section of the review discusses these issues. 

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