Ab Initio Electrochemical Properties of Electrode Surfaces

[1]  Donald G Truhlar,et al.  Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation. , 2008, Journal of chemical theory and computation.

[2]  W. Fawcett.  Monte Carlo studies of ion size effects in the diffuse double layer , 2009 .

[3]  H. Jónsson,et al.  Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode , 2004 .

[4]  Matthew Neurock,et al.  First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure , 2006 .

[5]  Jacopo Tomasi,et al.  Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation , 1989 .

[6]  Jean-Luc Fattebert,et al.  First‐principles molecular dynamics simulations in a continuum solvent , 2003 .

[7]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[8]  Nicola Marzari,et al.  A unified electrostatic and cavitation model for first-principles molecular dynamics in solution. , 2006, The Journal of chemical physics.

[9]  Boris Kozinsky,et al.  Electrostatics in periodic boundary conditions and real-space corrections , 2007, 0709.4647.

[10]  Roberto Cammi,et al.  Continuum Solvation Models in Chemical Physics , 2007 .

[11]  Jacopo Tomasi,et al.  Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent , 1994 .

[12]  Mariela Sued,et al.  First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent. , 2009, The Journal of chemical physics.

[13]  Alfred B. Anderson,et al.  Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory , 2008 .

[14]  Michael J. Holst,et al.  Multigrid solution of the Poisson—Boltzmann equation , 1992, J. Comput. Chem..

[15]  J Rossmeisl,et al.  Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory. , 2007, Physical chemistry chemical physics : PCCP.

[16]  Martin Karplus,et al.  A Smooth Solvation Potential Based on the Conductor-Like Screening Model , 1999 .

[17]  Dieter M. Kolb,et al.  Double layer capacitance of Pt(111) single crystal electrodes , 2001 .

[18]  Jacopo Tomasi,et al.  A new definition of cavities for the computation of solvation free energies by the polarizable continuum model , 1997 .

[19]  Michael J. Holst,et al.  Numerical solution of the nonlinear Poisson–Boltzmann equation: Developing more robust and efficient methods , 1995, J. Comput. Chem..

[20]  Jacopo Tomasi,et al.  Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications , 1997 .

[21]  H. Orland,et al.  Steric Effects in Electrolytes: A Modified Poisson-Boltzmann Equation , 1997, cond-mat/9803258.

[22]  David Andelman,et al.  Dipolar Poisson-Boltzmann equation: ions and dipoles close to charge interfaces. , 2007, Physical review letters.

[23]  T. Arias,et al.  Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .

[24]  W. Fawcett,et al.  Examination of ion size effects on the potential drop across the diffuse layer using Monte Carlo simulations , 2008 .

[25]  J. Tomasi,et al.  Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation , 1991 .

[26]  M. Bazant,et al.  Steric effects in the dynamics of electrolytes at large applied voltages. II. Modified Poisson-Nernst-Planck equations. , 2006, Physical review. E, Statistical, nonlinear, and soft matter physics.

[27]  Nicola Marzari,et al.  Surface energies, work functions, and surface relaxations of low index metallic surfaces from first principles , 2008, 0801.1077.