4.8 Article

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

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

Yuan Ping et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Multidisciplinary

Atomistic Mechanisms Underlying Selectivities in C1 and C2 Products from Electrochemical Reduction of CO on Cu(111)

Hai Xiao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Multidisciplinary

Excited-State N2 Dissociation Pathway on Fe-Functionalized Au

John Mark P. Martirez et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Physical

The path towards sustainable energy

Steven Chu et al.

NATURE MATERIALS (2017)

Article Multidisciplinary Sciences

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

Tao Cheng et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

Article Chemistry, Physical

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

Stephan N. Steinmann et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Multidisciplinary Sciences

Heterometallic antenna-reactor complexes for photocatalysis

Dayne F. Swearer et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)

Article Chemistry, Physical

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

Francesco Ambrosio et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Electrochemical Barriers Made Simple

Karen Chan et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Review Chemistry, Multidisciplinary

Embedded Correlated Wavefunction Schemes: Theory and Applications

Florian Libisch et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Article Electrochemistry

The partial charge transfer

Wolfgang Schmickler et al.

ELECTROCHIMICA ACTA (2014)

Article Chemistry, Physical

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

Kiran Mathew et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

The ionization potential of aqueous hydroxide computed using many-body perturbation theory

Daniel Opalka et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Electrochemistry

Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations

Axel Gross et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2014)

Article Materials Science, Multidisciplinary

Electrostatics of solvated systems in periodic boundary conditions

Oliviero Andreussi et al.

PHYSICAL REVIEW B (2014)

Article Chemistry, Applied

Structure of water layers on hydrogen-covered Pt electrodes

Tanglaw Roman et al.

CATALYSIS TODAY (2013)

Article Chemistry, Physical

Avoiding pitfalls in the modeling of electrochemical interfaces

Marten E. Bjorketun et al.

CHEMICAL PHYSICS LETTERS (2013)

Article Electrochemistry

Solvated protons in density functional theory-A few examples

P. Quaino et al.

ELECTROCHIMICA ACTA (2013)

Review Biotechnology & Applied Microbiology

Electrochemical conversion of CO2 to useful chemicals: current status, remaining challenges, and future opportunities

Huei-Ru Molly Jhong et al.

CURRENT OPINION IN CHEMICAL ENGINEERING (2013)

Article Chemistry, Physical

Revised self-consistent continuum solvation in electronic-structure calculations

Oliviero Andreussi et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Alignment of electronic energy levels at electrochemical interfaces

Jun Cheng et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

First-principles study of the water structure on flat and stepped gold surfaces

Xiaohang Lin et al.

SURFACE SCIENCE (2012)

Article Chemistry, Applied

Challenges in the first-principles description of reactions in electrocatalysis

Sebastian Schnur et al.

CATALYSIS TODAY (2011)

Article Chemistry, Physical

Quantum mechanical embedding theory based on a unique embedding potential

Chen Huang et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Materials Science, Multidisciplinary

Standard hydrogen electrode and potential of zero charge in density functional calculations

Vladimir Tripkovic et al.

PHYSICAL REVIEW B (2011)

Article Chemistry, Physical

The complete active space SCF method in a fock-matrix-based super-CI formulation

Björn O. Roos

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Article Multidisciplinary Sciences

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis

Bhushan N. Zope et al.

SCIENCE (2010)

Article Physics, Condensed Matter

A grid-based Bader analysis algorithm without lattice bias

W. Tang et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Physics, Multidisciplinary

Properties of metal-water interfaces studied from first principles

Sebastian Schnur et al.

NEW JOURNAL OF PHYSICS (2009)

Article Chemistry, Physical

Modeling the electrified solid-liquid interface

Jan Rossmeisl et al.

CHEMICAL PHYSICS LETTERS (2008)

Article Materials Science, Multidisciplinary

Fractional charge perspective on the band gap in density-functional theory

Aron J. Cohen et al.

PHYSICAL REVIEW B (2008)

Article Physics, Multidisciplinary

Localization and delocalization errors in density functional theory and implications for band-gap prediction

Paula Mori-Sanchez et al.

PHYSICAL REVIEW LETTERS (2008)

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

Article Chemistry, Physical

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Materials Science, Multidisciplinary

Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more

A. Michaelides

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2006)

Article Materials Science, Multidisciplinary

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman et al.

COMPUTATIONAL MATERIALS SCIENCE (2006)

Article Materials Science, Multidisciplinary

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach

M Otani et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Physical

Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?

M Lundberg et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Origin of the overpotential for oxygen reduction at a fuel-cell cathode

JK Norskov et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Physics, Multidisciplinary

Structure and bonding of water on Pt(111)

H Ogasawara et al.

PHYSICAL REVIEW LETTERS (2002)

Article Chemistry, Physical

On the prediction of band gaps from hybrid functional theory

J Muscat et al.

CHEMICAL PHYSICS LETTERS (2001)