The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

A computationally efficacious free-energy functional for studies of inhomogeneous liquid water

(2012) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Framework for solvation in quantum Monte Carlo

(2012) Kathleen A. Schwarz et al.   PHYSICAL REVIEW B

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional

(2011) Jianwei Sun et al.   PHYSICAL REVIEW B

Mean-field description of ionic size effects with nonuniform ionic sizes: A numerical approach

(2011) Shenggao Zhou et al.   PHYSICAL REVIEW E

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries

(2010) Pallavi Verma et al.   ELECTROCHIMICA ACTA

Classical Density-Functional Theory of Inhomogeneous Water Including Explicit Molecular Structure and Nonlinear Dielectric Response

(2010) Johannes Lischner et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The nonlinear dielectric behavior of water: Comparisons of various approaches to the nonlinear dielectric increment

(2009) Robert L. Fulton   JOURNAL OF CHEMICAL PHYSICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Minimization of Electrostatic Free Energy and the Poisson–Boltzmann Equation for Molecular Solvation with Implicit Solvent

(2009) Bo Li   SIAM JOURNAL ON MATHEMATICAL ANALYSIS

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B