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

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

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface

(2016) Yuan Ping et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Atomistic Mechanisms Underlying Selectivities in C1 and C2 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

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz

(2015) Ravishankar Sundararaman 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

In Silico Design of Highly Selective Mo-V-Te-Nb-O Mixed Metal Oxide Catalysts for Ammoxidation and Oxidative Dehydrogenation of Propane and Ethane

(2015) Mu-Jeng Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

A recipe for free-energy functionals of polarizable molecular fluids

(2014) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

(2014) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

The Reduction-Coupled Oxo Activation (ROA) Mechanism Responsible for the Catalytic Selective Activation and Functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide

(2014) Mu-Jeng Cheng et al.   TOPICS IN CATALYSIS

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

Self-consistent continuum solvation (SCCS): The case of charged systems

(2013) C. Dupont et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY 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

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Orbital-separation approach for consideration of finite electric bias within density-functional total-energy formalism

(2011) Shusuke Kasamatsu et al.   PHYSICAL REVIEW B

Solar Water Splitting Cells

(2010) Michael G. Walter et al.   CHEMICAL REVIEWS

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Direct minimization technique for metals in density functional theory

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW B