Electrochemistry from first-principles in the grand canonical ensemble

The ONETEP linear-scaling density functional theory program

(2020) Joseph C. A. Prentice et al.   JOURNAL OF CHEMICAL PHYSICS

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

(2020) Gabriel Bramley et al.   Journal of Chemical Theory and Computation

Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory

(2020) Jacek Dziedzic et al.   Journal of Physical Chemistry C

Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces

(2020) Arihant Bhandari et al.   JOURNAL OF CHEMICAL PHYSICS

Grand canonical simulations of electrochemical interfaces in implicit solvation models

(2019) Nicolas G. Hörmann 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

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

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

Nonlinear electrostatics: the Poisson–Boltzmann equation

(2018) C G Gray et al.   EUROPEAN JOURNAL OF PHYSICS

DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution

(2018) James C. Womack et al.   Journal of Chemical Theory and Computation

Measuring the Capacitance at Few- and Many-Layered Graphene Electrodes in Aqueous Acidic Solutions

(2018) Alison J. Downard et al.   Journal of Physical Chemistry C

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

(2018) Aiping Wang et al.   npj Computational Materials

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

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

(2018) Francesco Nattino 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

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

(2017) Giuseppe Fisicaro et al.   Journal of Chemical Theory and Computation

Capacitive Energy Extraction by Few-Layer Graphene Electrodes

(2017) Cheng Lian et al.   Journal of Physical Chemistry C

pH in Grand Canonical Statistics of an Electrochemical Interface

(2016) Martin Hangaard Hansen 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

Quantum Effects on the Capacitance of Graphene-Based Electrodes

(2015) Cheng Zhan et al.   Journal of Physical Chemistry C

A review of methods for the calculation of solution free energies and the modelling of systems in solution

(2015) R. E. Skyner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Capacitive charge storage at an electrified interface investigated via direct first-principles simulations

(2015) Maxwell D. Radin et al.   PHYSICAL REVIEW B

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Capacitance of carbon-based electrical double-layer capacitors

(2014) Hengxing Ji et al.   Nature Communications

Graphene-based electrodes for electrochemical energy storage

(2013) Chaohe Xu et al.   Energy & Environmental Science

A variational method for density functional theory calculations on metallic systems with thousands of atoms

(2013) Álvaro Ruiz-Serrano et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring

(2013) Ryan Jorn et al.   Journal of Physical Chemistry C

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

Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges

(2013) Alejandro A. Franco   RSC Advances

Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein

(2012) Jacek Dziedzic et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A Computational Study of the Interfacial Structure and Capacitance of Graphene in [BMIM][PF6] Ionic Liquid

(2012) Eunsu Paek et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

Measurements and microscopic model of quantum capacitance in graphene

(2011) Huilong Xu et al.   APPLIED PHYSICS LETTERS

Interfacial capacitance of single layer graphene

(2011) Meryl D. Stoller et al.   Energy & Environmental Science

Minimal parameter implicit solvent model for ab initio electronic-structure calculations

(2011) J. Dziedzic et al.   EPL

First-Principles Theory of Electrochemical Capacitance of Nanostructured Materials: Dipole-Assisted Subsurface Intercalation of Lithium in Pseudocapacitive TiO2 Anatase Nanosheets

(2011) Joongoo Kang et al.   Journal of Physical Chemistry C

Graphene nanosheets as electrode material for electric double-layer capacitors

(2010) Xian Du et al.   ELECTROCHIMICA ACTA

Graphene-based nanomaterials for energy storage

(2010) Martin Pumera   Energy & Environmental Science

Density of States and Zero Landau Level Probed through Capacitance of Graphene

(2010) L. A. Ponomarenko et al.   PHYSICAL REVIEW LETTERS

Measurement of the quantum capacitance of graphene

(2009) Jilin Xia et al.   Nature Nanotechnology

A competitive candidate material for aqueous supercapacitors: High surface-area graphite

(2008) Hui-Qiao Li et al.   JOURNAL OF POWER SOURCES

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

(2007) Paweł Grochowski et al.   BIOPOLYMERS