Controlling potential difference between electrodes based on self-consistent-charge density functional tight binding

Molecular Simulation of Electrode-Solution Interfaces

(2021) Laura Scalfi et al.   Annual Review of Physical Chemistry

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

(2020) B. Hourahine et al.   JOURNAL OF CHEMICAL PHYSICS

A polarizable molecular dynamics method for electrode–electrolyte interfacial electron transfer under the constant chemical-potential-difference condition on the electrode electrons

(2020) Ken Takahashi et al.   JOURNAL OF CHEMICAL PHYSICS

A chemical potential equalization approach to constant potential polarizable electrodes for electrochemical-cell simulations

(2019) Hiroshi Nakano et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode

(2019) Thomas Dufils et al.   PHYSICAL REVIEW LETTERS

Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems

(2018) Tao Liang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bias-dependent local structure of water molecules at a metallic interface

(2018) Luana S. Pedroza et al.   Chemical Science

The electric double layer at metal-water interfaces revisited based on a charge polarization scheme

(2018) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials

(2018) Marko M. Melander et al.   JOURNAL OF CHEMICAL PHYSICS

Simulations of Coulomb systems confined by polarizable surfaces using periodic Green functions

(2017) Alexandre P. dos Santos et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys

(2017) Hongbo Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the application of constant electrode potential simulation techniques in atomistic modelling of electric double layers

(2017) Jenel Vatamanu et al.   MOLECULAR SIMULATION

Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale

(2016) Martin Hangaard Hansen 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

Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces

(2016) Suresh Kondati Natarajan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient storage mechanisms for building better supercapacitors

(2016) M. Salanne et al.   Nature Energy

Voltage equilibration for reactive atomistic simulations of electrochemical processes

(2015) Nicolas Onofrio et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulation of Water between Metal Walls under an Electric Field: Dielectric Response and Dynamics after Field Reversal

(2015) Kyohei Takae et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water Exchange at a Hydrated Platinum Electrode is Rare and Collective

(2015) David T. Limmer et al.   Journal of Physical Chemistry C

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

(2015) Malte Nielsen et al.   SURFACE SCIENCE

Pseudopotentials periodic table: From H to Pu

(2014) Andrea Dal Corso   COMPUTATIONAL MATERIALS SCIENCE

Evaluation of the constant potential method in simulating electric double-layer capacitors

(2014) Zhenxing Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of an electrified water/Pt(111) interface using point charge dissociative water

(2013) Kuan-Yu Yeh et al.   ELECTROCHIMICA ACTA

Polarizable Site Charge Model at Liquid/Solid Interfaces for Describing Surface Polarity: Application to Structure and Molecular Dynamics of Water/Rutile TiO2(110) Interface

(2013) Hisao Nakamura et al.   Journal of Chemical Theory and Computation

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

(2013) Mohammad Wahiduzzaman et al.   Journal of Chemical Theory and Computation

Variational calculation of quantum mechanical/molecular mechanical free energy with electronic polarization of solvent

(2012) Hiroshi Nakano et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and Efficient Treatment of Continuous Solute Charge Density in the Mean-Field QM/MM Free Energy Calculation

(2012) Hiroshi Nakano et al.   Journal of Chemical Theory and Computation

A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential

(2012) Matt K. Petersen et al.   Journal of Physical Chemistry C

Towards systems materials engineering

(2012) Peidong Yang et al.   NATURE MATERIALS

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Charge-transfer model for carbonaceous electrodes in polar environments

(2011) Lars Pastewka et al.   PHYSICAL REVIEW B

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

The Role of Chemistry in the Energy Challenge

(2009) Robert Schlögl   ChemSusChem

Density-functional tight-binding for beginners

(2009) Pekka Koskinen et al.   COMPUTATIONAL MATERIALS SCIENCE

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

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS

Water at an electrochemical interface—a simulation study

(2008) Adam P. Willard et al.   FARADAY DISCUSSIONS

Variational and perturbative formulations of quantum mechanical/molecular mechanical free energy with mean-field embedding and its analytical gradients

(2008) Takeshi Yamamoto   JOURNAL OF CHEMICAL PHYSICS

Building better batteries

(2008) M. Armand et al.   NATURE