Journal ArticleDOI
Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries
Benedetta Mennucci,Jacopo Tomasi +1 more
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In this article, the authors present a method which allows a very refined treatment of solute's charge tails in the outer space; some numerical results of solutes in water will be shown and discussed.Abstract:
In continuum solvation models the definition of a cavity that embeds the solute molecule leads to problems related to the portion of solute’s electronic charge lying outside its boundaries (charge tails). The correction strategies developed so far can be shown to work insufficiently, since they only correct the global charge defect, but lead to considerable local errors. The present paper will be focused on the theoretical and technical aspects of this problem, and it will present in detail a new method which allows a very refined treatment of solute’s charge tails in the outer space; some numerical results of solutes in water will be shown and discussed. As further analyses, the introduction of Pauli repulsion term will be considered, and the implications all these effects have on molecular properties, such as (hyper)polarizabilities, numerically evaluated. The new approach has been implemented within the framework of the polarizable continuum model (PCM).read more
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Quantum mechanical continuum solvation models.
TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
Journal ArticleDOI
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
TL;DR: The SMD model may be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space, including, for example, the conductor-like screening algorithm.
Journal ArticleDOI
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
Vincenzo Barone,Maurizio Cossi +1 more
TL;DR: In this paper, a new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented, which allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calculations: the cavities are modeled on the molecular shape, using recently optimized parameters, and both electrostatic and nonelectrostatic contributions to energies and gradients are considered.
Journal ArticleDOI
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
TL;DR: In this paper, a new integral equation formulation of the polarizable continuum model (PCM) is presented, which allows one to treat in a single approach dielectrics of different nature: standard isotropic liquids, intrinsically anisotropic medialike liquid crystals and solid matrices, or ionic solutions.
Journal ArticleDOI
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
TL;DR: In this article, a set of rules for determining the atomic radii of spheres used to build the molecular cavities in continuum solvation models are presented, and the procedure is applied to compute the hydration free energy for molecules containing H, C, N, O, F, P, S, Cl, Br, and I at a computational level (Hartree-Fock with a medium size basis set).
References
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Journal ArticleDOI
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
TL;DR: In this article, a method is presented which utilizes the calculation of the molecular electrostatic potential or the electric field at a discrete number of preselected points to evaluate the environmental effects of a solvent on the properties of a molecular system.
Journal ArticleDOI
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
Jacopo Tomasi,Maurizio Persico +1 more
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Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
TL;DR: In this paper, the effects of contraction on the energies and one-electron properties of the water and nitrogen molecules were investigated, and the authors obtained principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations.
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Ab initio study of solvated molecules: A new implementation of the polarizable continuum model
TL;DR: In this article, an efficient version of the polarizable continuum solvation model was implemented in the GAUSSIAN94 package, which exploits a new definition of surface elements area, and a direct formulation of the electrostatic self-consistent problem.