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

MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems

(2016) Kiran Mathew et al.   COMPUTATIONAL MATERIALS SCIENCE

Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT

(2016) Stefan Ringe et al.   Journal of Chemical Theory and Computation

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

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

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

Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces

(2016) Anoop Kishore Vatti et al.   LANGMUIR

Dissolution and ionization of sodium superoxide in sodium–oxygen batteries

(2016) Jinsoo Kim et al.   Nature Communications

The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111)

(2016) Sung Sakong et al.   ACS Catalysis

Surface energies of elemental crystals

(2016) Richard Tran et al.   Scientific Data

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

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

(2015) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

(2014) Carine Michel et al.   CHEMICAL COMMUNICATIONS

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

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

The formation and stability of the solid electrolyte interface on the graphite anode

(2014) Victor A. Agubra et al.   JOURNAL OF POWER SOURCES

Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn2O4Cathode

(2014) Nitin Kumar et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

Revised self-consistent continuum solvation in electronic-structure calculations

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

Interconversion between Discrete and a Chain of Nanocages: Self-Assembly via a Solvent-Driven, Dimension-Augmentation Strategy

(2012) Tian-Fu Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Binder-Free and Carbon-Free Nanoparticle Batteries: A Method for Nanoparticle Electrodes without Polymeric Binders or Carbon Black

(2012) Don-Hyung Ha et al.   NANO LETTERS

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

Controlling Nanocrystal Superlattice Symmetry and Shape-Anisotropic Interactions through Variable Ligand Surface Coverage

(2011) Joshua J. Choi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Fabrication of Stable Gold Nanoparticle-Modified Interfaces for Electrochemistry

(2011) Guozhen Liu et al.   LANGMUIR

Nano Meets Biology: Structure and Function at the Nanoparticle Interface

(2011) Daniel F. Moyano et al.   LANGMUIR

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

Pt-Decorated PdCo@Pd/C Core−Shell Nanoparticles with Enhanced Stability and Electrocatalytic Activity for the Oxygen Reduction Reaction

(2010) Deli Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Universal Approach to Solvation Modeling

(2008) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH