4.6 Review

Recent progress on multiscale modeling of electrochemistry

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Article Chemistry, Physical

On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations

Felipe Ribeiro Dutra et al.

Summary: The study investigated a direct method for calculating the pK(a) values of monoprotic acids, which involves adjusting the proton free energy in solution based on experimental pK(a) data. The G4CEP method showed the best performance under various conditions, with a mean absolute error close to 0.5 units of pK(a) and an uncertainty around +/- 1 unit of pK(a) for any training set.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Article Chemistry, Multidisciplinary

Reactions of B2(o-tolyl)4 with Boranes: Assembly of the Pentaborane(9), HB[B(o-tolyl)(μ-H)]4

Karlee L. Bamford et al.

Summary: The reactions of diborane(4) B-2(o-tolyl)(4) and monohydridoboranes were found to produce B(o-tolyl)(3) and (o-tolyl)BR2 as the main products, while reactions with BH3 sources resulted in complex mixtures. Through experimental and computational studies, a new tetra-substituted pentaborane(9) compound HB[B(o-tolyl)(mu-H)](4) was isolated.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

Article Chemistry, Multidisciplinary

Redox-Induced Structural Reorganization Dictates Kinetics of Cobalt(III) Hydride Formation via Proton-Coupled Electron Transfer

Daniel A. Kurtz et al.

Summary: The study investigates the mechanism of hydride formation through two-electron, one-proton reactions of a family of complexes. It reveals that proton transfer rate constants are correlated with the strength of the proton source and the steric bulk of the chelating diphosphine ligands, plateauing as the reaction becomes increasingly exergonic. Mechanistic studies identify the stepwise process of hydride formation involving reduction of Co(III) species, ligand dissociation, protonation, and tautomerization.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

Demystifying the Stern layer at a metal-electrolyte interface: Local dielectric constant, specific ion adsorption, and partial charge transfer

Xuepeng Wang et al.

Summary: This study investigates the charging behavior of an Ag (111) electrode in NaF aqueous solutions using experimental results and theoretical calculations. When the electrode is negatively charged, surface charge density can be described by a neutral Stern layer, while the specific adsorption of F- ions must be considered when the electrode is positively charged. The findings shed insight on the molecular characteristics of the Stern layer and the charge behavior of adsorbed species not specified by conventional EDL models.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Combined Theoretical and Experimental Investigation of Lewis Acid-Carbonyl Interactions for Metathesis

Tanmay Malakar et al.

Summary: The study utilizes computational modeling to predict interactions between carbonyl compounds and FeCl3 in solution, which are then validated through experiments. The experimental results show that under different molar ratios of carbonyl to FeCl3, distinct structures have varying effects on the spectra.

ACS CATALYSIS (2021)

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DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models

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COMPUTER PHYSICS COMMUNICATIONS (2020)

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Redox-Active Phenanthrenequinone Triangles in Aqueous Rechargeable Zinc Batteries

Kwan Woo Nam et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Chemistry, Physical

Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

Hendrik H. Heenen et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Review Chemistry, Physical

The electrochemical interface in first -principles calculations

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Article Chemistry, Physical

Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations

Narjes Ansari et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Density Functional Theory-Based Quantum Mechanics/Coarse-Grained Molecular Mechanics: Theory and Implementation

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

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Solvation energies of ions with ensemble cluster-continuum approach

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PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

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Modelling electrochemical systems with finite field molecular dynamics

Chao Zhang et al.

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Article Chemistry, Physical

Solvent-Aware Interfaces in Continuum Solvation

Oliviero Andreussi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Polymer Science

Modeling and Simulations of Polymers: A Roadmap

Thomas E. Gartner et al.

MACROMOLECULES (2019)

Article Chemistry, Physical

In situ probing electrified interfacial water structures at atomically flat surfaces

Chao-Yu Li et al.

NATURE MATERIALS (2019)

Article Chemistry, Physical

Coupling of Surface Chemistry and Electric Double Layer at TiO2 Electrochemical Interfaces

Chao Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Article Chemistry, Physical

Incorporating long-range physics in atomic-scale machine learning

Andrea Grisafi et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Computational Ag/AgCl Reference Electrode from Density Functional Theory-Based Molecular Dynamics

Xiao-Hui Yang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2019)

Article Physics, Multidisciplinary

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

Thomas Dufils et al.

PHYSICAL REVIEW LETTERS (2019)

Article Chemistry, Physical

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Nicolas G. Hoermann et al.

NPJ COMPUTATIONAL MATERIALS (2019)

Article Chemistry, Physical

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Nicolas G. Hormann et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

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

Francesco Nattino et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Multidisciplinary

An alkaline polymer electrolyte CO2 electrolyzer operated with pure water

Zhenglei Yin et al.

ENERGY & ENVIRONMENTAL SCIENCE (2019)

Article Chemistry, Physical

Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

Ravishankar Sundararaman et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM)

Anton V. Sinitskiy et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

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DeePCG: Constructing coarse-grained models via deep neural networks

Linfeng Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Letter Chemistry, Physical

Note: On the dielectric constant of nanoconfined water

Chao Zhang

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

Assil Bouzid et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Physical

Absolute Energy Levels of Liquid Water

Francesco Ambrosio et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Physics, Multidisciplinary

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion

Sudarsan Surendralal et al.

PHYSICAL REVIEW LETTERS (2018)

Article Multidisciplinary Sciences

Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential

Isidro Lorenzo Geada et al.

NATURE COMMUNICATIONS (2018)

Article Chemistry, Physical

Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants

Lin Shen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Materials Science, Multidisciplinary

Electrode potential from density functional theory calculations combined with implicit solvation theory

Jun Haruyama et al.

PHYSICAL REVIEW MATERIALS (2018)

Article Chemistry, Physical

Adaptive coupling of a deep neural network potential to a classical force field

Linfeng Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

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

Ravishankar Sundararaman et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution

Thomas Sayer et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Giuseppe Fisicaro et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Review Chemistry, Multidisciplinary

Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?

Adam W. Duster et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2017)

Article Chemistry, Physical

Electrochemical CO2 Reduction: A Classification Problem

Alexander Bagger et al.

CHEMPHYSCHEM (2017)

Article Chemistry, Physical

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials

Jelle M. Boereboom et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations

Hyung-Kyu Lim et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

pH in Grand Canonical Statistics of an Electrochemical Interface

Martin Hangaard Hansen et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Chemistry, Multidisciplinary

Hydroxide Solvation and Transport in Anion Exchange Membranes

Chen Chen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Multidisciplinary

Hydrolysis of Electrolyte Cations Enhances the Electrochemical Reduction of CO2 over Ag and Cu

Meenesh R. Singh et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Physics, Multidisciplinary

First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110)

Thomas Stecher et al.

PHYSICAL REVIEW LETTERS (2016)

Article Chemistry, Physical

Electric Field Effects in Electrochemical CO2 Reduction

Leanne D. Chen et al.

ACS CATALYSIS (2016)

Article Materials Science, Multidisciplinary

Finite field methods for the supercell modeling of charged insulator/electrolyte interfaces

Chao Zhang et al.

PHYSICAL REVIEW B (2016)

Article Chemistry, Physical

Recent developments in QM/MM methods towards open-boundary multi-scale simulations

Soroosh Pezeshki et al.

MOLECULAR SIMULATION (2015)

Review Chemistry, Multidisciplinary

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

Jun Cheng et al.

ACCOUNTS OF CHEMICAL RESEARCH (2014)

Article Chemistry, Multidisciplinary

Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2

Jun Cheng et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

Article Chemistry, Multidisciplinary

Constructing ionic highway in alkaline polymer electrolytes

Jing Pan et al.

ENERGY & ENVIRONMENTAL SCIENCE (2014)

Article Chemistry, Physical

A recipe for free-energy functionals of polarizable molecular fluids

Ravishankar Sundararaman et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

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

Ravishankar Sundararaman et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Theoretical Prediction of pKa in Methanol: Testing SM8 and SMD Models for Carboxylic Acids, Phenols, and Amines

Elizabeth L. M. Miguel et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2014)

Article Chemistry, Physical

Chloride Enhances Fluoride Mobility in Anion Exchange Membrane/Polycationic Systems

Ying-Lung Steve Tse et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Chemistry, Physical

Computational electrochemistry: prediction of liquid-phase reduction potentials

Aleksandr V. Marenich et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory

Motoyuki Shiga et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

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

C. Dupont et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

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

Hiroshi Nakano et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Multiscale Modeling of Chemistry in Water: Are We There Yet?

Rosa E. Bulo et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach

Dorothea Golze et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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

A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

Lee-Ping Wang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

Christopher N. Rowley et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Multidisciplinary

Theoretical Insights into Pyridinium-Based Photoelectrocatalytic Reduction of CO2

John A. Keith et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Chemistry, Physical

On the molecular origin of supercapacitance in nanoporous carbon electrodes

Celine Merlet et al.

NATURE MATERIALS (2012)

Article Chemistry, Physical

Alignment of electronic energy levels at electrochemical interfaces

Jun Cheng et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Physics, Multidisciplinary

First-Principles Molecular Dynamics at a Constant Electrode Potential

Nicephore Bonnet et al.

PHYSICAL REVIEW LETTERS (2012)

Article Chemistry, Physical

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

Francesca Costanzo et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

Michael Gaus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

Ab initio molecular dynamics simulations of a binary system of ionic liquids

Marc Bruessel et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations

S. Kondrat et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Continuous surface charge polarizable continuum models of solvation. I. General formalism

Giovanni Scalmani et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Materials Science, Multidisciplinary

Aligning electronic energy levels at the TiO2/H2O interface

Jun Cheng et al.

PHYSICAL REVIEW B (2010)

Article Physics, Multidisciplinary

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Albert P. Bartok et al.

PHYSICAL REVIEW LETTERS (2010)

Article Chemistry, Physical

Ab initio molecular dynamics calculations of ion hydration free energies

Kevin Leung et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

Jun Cheng et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Physics, Multidisciplinary

Electric displacement as the fundamental variable in electronic-structure calculations

Massimiliano Stengel et al.

NATURE PHYSICS (2009)

Article Chemistry, Physical

Modeling the electrified solid-liquid interface

Jan Rossmeisl et al.

CHEMICAL PHYSICS LETTERS (2008)

Article Chemistry, Physical

An improved multistate empirical valence bond model for aqueous proton solvation and transport

Yujie Wu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Review Chemistry, Physical

Self-consistent reaction field model for aqueous and nonaqueous solutions based on accurate polarized partial charges

Aleksandr V. Marenich et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

Article Materials Science, Multidisciplinary

Joint density-functional theory for electronic structure of solvated systems

S. A. Petrosyan et al.

PHYSICAL REVIEW B (2007)

Article Physics, Multidisciplinary

Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

Article Chemistry, Physical

Electrochemical interface between an ionic liquid and a model metallic electrode

Stewart K. Reed et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

DA Scherlis et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

A quasilinear RISM approach for the computation of solvation free energy of ionic species

GN Chuev et al.

CHEMICAL PHYSICS LETTERS (2006)

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An efficient real space multigrid OM/MM electrostatic coupling

T Laino et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Physical

Joint density-functional theory:: Ab initio study of Cr2O3 surface chemistry in solution

SA Petrosyan et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

An efficient linear-scaling Ewald method for long-range electrostatic interactions in combined QM/MM calculations

K Nam et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Physics, Multidisciplinary

Ab initio molecular dynamics for molecules with variable numbers of electrons -: art. no. 213002

I Tavernelli et al.

PHYSICAL REVIEW LETTERS (2002)

Article Chemistry, Multidisciplinary

Density functional theory for efficient ab initio molecular dynamics simulations in solution

JL Fattebert et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

Article Chemistry, Physical

ReaxFF: A reactive force field for hydrocarbons

ACT van Duin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

Ab initio simulation of charged slabs at constant chemical potential

AY Lozovoi et al.

JOURNAL OF CHEMICAL PHYSICS (2001)