Hybrid density-potential functional theory of electric double layers

Analysis of the kinetic energy functional in the generalized gradient approximation

(2021) Héctor I. Francisco et al.   JOURNAL OF CHEMICAL PHYSICS

Artificial neural networks for the kinetic energy functional of non-interacting fermions

(2021) S. Alireza Ghasemi et al.   JOURNAL OF CHEMICAL PHYSICS

Demystifying the Stern layer at a metal–electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

(2021) Xuepeng Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Grand-Canonical Model of Electrochemical Double Layers from a Hybrid Density–Potential Functional

(2021) Jun Huang et al.   Journal of Chemical Theory and Computation

Exact orbital-free kinetic energy functional for general many-electron systems

(2020) Thomas Pope et al.   Frontiers of Physics

The electrochemical interface in first-principles calculations

(2020) Kathleen Schwarz et al.   SURFACE SCIENCE REPORTS

DFTpy : An efficient and object‐oriented platform for orbital‐free DFT simulations

(2020) Xuecheng Shao et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

(2020) Paul Clabaut et al.   Journal of Chemical Theory and Computation

Grand canonical simulations of electrochemical interfaces in implicit solvation models

(2019) Nicolas G. Hörmann et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics

(2019) Olaf M. Magnussen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory

(2019) Lucian A. Constantin et al.   Journal of Chemical Theory and Computation

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal statistical field theory of dipolar particles in electrolyte solutions

(2018) Yury A. Budkov   JOURNAL OF PHYSICS-CONDENSED MATTER

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Energy and fuels from electrochemical interfaces

(2017) Vojislav R. Stamenkovic et al.   NATURE MATERIALS

ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

(2016) Wenhui Mi et al.   COMPUTER PHYSICS COMMUNICATIONS

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

(2015) Mohan Chen et al.   COMPUTER PHYSICS COMMUNICATIONS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media

(2014) Manman Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free density functional theory implementation with the projector augmented-wave method

(2014) Jouko Lehtomäki et al.   JOURNAL OF CHEMICAL PHYSICS

A review of steric interactions of ions: Why some theories succeed and others fail to account for ion size

(2014) Dirk Gillespie   Microfluidics and Nanofluidics

Density functional theory in the solid state

(2014) P. J. Hasnip et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations

(2012) Valentin V. Karasiev 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

Decrease of permittivity of an electrolyte solution near a charged surface due to saturation and excluded volume effects

(2011) Ekaterina Gongadze et al.   BIOELECTROCHEMISTRY

Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial Capacity

(2010) Piotr Zarzycki et al.   Journal of Physical Chemistry C

Fundamental measure theory for hard-sphere mixtures: a review

(2010) Roland Roth   JOURNAL OF PHYSICS-CONDENSED MATTER

Variational approach for electrolyte solutions: From dielectric interfaces to charged nanopores

(2010) Sahin Buyukdagli et al.   PHYSICAL REVIEW E

Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory

(2008) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW B

The role of image charges in the interactions between colloidal particles

(2008) Marius M. Hatlo et al.   Soft Matter