4.4 Article

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

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

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

Ravishankar Sundararaman et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Revised self-consistent continuum solvation in electronic-structure calculations

Oliviero Andreussi et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Materials Science, Multidisciplinary

Framework for solvation in quantum Monte Carlo

Kathleen A. Schwarz et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

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

Jianwei Sun et al.

PHYSICAL REVIEW B (2011)

Article Physics, Fluids & Plasmas

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

Shenggao Zhou et al.

PHYSICAL REVIEW E (2011)

Review Physics, Condensed Matter

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

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Physics, Multidisciplinary

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2009)

Article Materials Science, Multidisciplinary

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach

M Otani et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Physical

Joint density-functional theory:: Ab initio study of Cr2O3 surface chemistry in solution

SA Petrosyan et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

First-principles molecular dynamics simulations in a continuum solvent

JL Fattebert et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)

Article Electrochemistry

Double layer capacitance of Pt(111) single crystal electrodes

T Pajkossy et al.

ELECTROCHIMICA ACTA (2001)

Article Computer Science, Interdisciplinary Applications

New algebraic formulation of density functional calculation

S Ismail-Beigi et al.

COMPUTER PHYSICS COMMUNICATIONS (2000)