Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

(2016) G. Fisicaro et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

(2016) Stephan N. Steinmann et al.   Journal of Physical Chemistry C

Contribution of Dielectric Screening to the Total Capacitance of Few-Layer Graphene Electrodes

(2016) Cheng Zhan et al.   Journal of Physical Chemistry Letters

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

(2016) Jason D. Goodpaster et al.   Journal of Physical Chemistry Letters

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Partial oxidation of step-bound water leads to anomalous pH effects on metal electrode step-edges

(2016) Kathleen Schwarz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Boron Supercapacitors

(2016) Cheng Zhan et al.   ACS Energy Letters

Differential capacitance of the electric double layer: The interplay between ion finite size and dielectric decrement

(2015) Yasuya Nakayama et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

(2015) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Solvation Effects on OH Adsorbates on Stepped Pt Surfaces

(2015) Ryosuke Jinnouchi et al.   Journal of Physical Chemistry C

Formic acid oxidation on platinum: a simple mechanistic study

(2015) Kathleen A. Schwarz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water

(2013) Ravishankar Sundararaman et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2013) Deniz Gunceler et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems

(2013) Ravishankar Sundararaman et al.   PHYSICAL REVIEW B

Revised self-consistent continuum solvation in electronic-structure calculations

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

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

Dielectric decrement as a source of ion-specific effects

(2011) Dan Ben-Yaakov et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

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

Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications

(2007) Paweł Grochowski et al.   BIOPOLYMERS