Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model

Keywords

Polarizability, Hartree–Fock method, Polarizable continuum model, Chemistry, Dielectric

References

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• CAVITATION CONTRIBUTION TO THE FREE ENERGY OF SOLVATION. COMPARISON OF DIFFERENT FORMALISMS IN THE CONTEXT OF MST CALCULATIONSCarles Colominas, F. Javier Luque, Jordi Teixidó — 1999
• The virial theorem for the Polarizable Continuum Model.Roberto Cammi — 2014
• Ab initio DFT study of the rotation barriers and competitive hydrogen bond energies (in gas phase and water solution) of 2-nitroresorcinol, 4,6-dinitroresorcinol and 2-nitrophenol in their neutral and deprotonated conformationsGiuseppe Buemi — 2002
• Medium effects on the ionization of the acidic sites of bifunctional organic molecules: the case of 4-hydroxybenzoic acidRafael Notario — 2000
• Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small moleculesGiuliano Alagona, Caterina Ghio, Péter Nagy — 2004
• DefPol: New procedure to build molecular surfaces and its use in continuum solvation methodsChristian Silvio Pomelli, Jacopo Tomasi — 1998
• Linear response theory for the polarizable continuum modelRoberto Cammi, Benedetta Mennucci — 1999
• Characterization of Fumed Alumina/Silica/Titania in the Gas Phase and in Aqueous Suspension.В.М. Гунько, V.I. Zarko, В.В. Туров — 1999
• Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution.Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki — 2009
• Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum modelChiara Cappelli, Stefano Corni, Roberto Cammi — 2000
• Catalytic and bulk solvent effects on proton transfer: Formamide as a case studyCarlo Adamo, Maurizio Cossi, Vincenzo Barone — 1997
• Geometry optimization of molecular structures in solution by the polarizable continuum modelVincenzo Barone, Maurizio Cossi, Jacopo Tomasi — 1998
• 1,3-γ-Silyl-elimination in electron-deficient cationic systemsMichael Mercadante, Christopher B. Kelly, Trevor A. Hamlin — 2014
• The effect of protein dielectric coefficient on the ionic selectivity of a calcium channel.Dezső Boda, Mónika Valiskó, Bob Eisenberg — 2006
• Ab initio thermochemistry of some geochemically relevant molecules in the system Cr-O-H-ClG. Ottonello, Marino Vetuschi Zuccolini — 2005
• An ab initio time-dependent Hartree–Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum modelBenoı̂t Champagne, Benedetta Mennucci, Maurizio Cossi — 1998
• Coupled‐cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled‐cluster methodRoberto Cammi — 2010
• Quantum mechanical geometry optimization in solution using a finite element continuum electrostatics methodChristian M. Cortis, Jean-Marc Langlois, Michael D. Beachy — 1996

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