Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model

Toward Engineering of Solution Microenvironments for the CO2 Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional–Continuum Theory

(2020) Stephen E. Weitzner et al.   Journal of Physical Chemistry Letters

Electron and Hole Polarons at the BiVO4–Water Interface

(2019) Julia Wiktor et al.   ACS Applied Materials & Interfaces

Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion

(2019) Huibin Ke et al.   CORROSION

Two-Phase Reaction Mechanism for Fluorination and Defluorination in Fluoride-Shuttle Batteries: A First-Principles Study

(2019) Jun Haruyama et al.   ACS Applied Materials & Interfaces

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)–Water Interface

(2018) Francesco Ambrosio et al.   ACS Applied Materials & Interfaces

Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory

(2018) Jun Haruyama et al.   Journal of Physical Chemistry C

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

(2018) Jun Haruyama et al.   PHYSICAL REVIEW MATERIALS

Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement

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

Corrosion inhibitors for ferrous and non-ferrous metals and alloys in ionic sodium chloride solutions: A review

(2017) Chandrabhan Verma et al.   JOURNAL OF MOLECULAR LIQUIDS

Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations

(2017) Tamio Ikeshoji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Development of a thin ceramic-graphene nanolaminate coating for corrosion protection of stainless steel

(2016) Jayanta Mondal et al.   CORROSION SCIENCE

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

Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface

(2015) Nicolas Lespes et al.   Journal of Chemical Theory and Computation

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

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

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Approaching chemical accuracy with density functional calculations: Diatomic energy corrections

(2013) Scott Grindy et al.   PHYSICAL REVIEW B

Improved modeling of electrified interfaces using the effective screening medium method

(2013) Ikutaro Hamada et al.   PHYSICAL REVIEW B

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

The charged interface between Pt and water: First principles molecular dynamics simulations

(2012) Tamio Ikeshoji et al.   AIP Advances

Review of Corrosion-Resistant Conversion Coatings for Magnesium and Its Alloys

(2011) X.B. Chen et al.   CORROSION

Anodic Dissolution of Pure Aluminum during Electrocoagulation Process: Influence of Supporting Electrolyte, Initial pH, and Current Density

(2011) Khaled Mansouri et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Corrosion of continuous alumina-fibre reinforced Al–2 wt.% Cu–T6 metal–matrix composite in 3.15 wt.% NaCl solution

(2009) J. Zhu et al.   CORROSION SCIENCE

First-Principles Investigation of the Fundamental Corrosion Properties of a Model Cu[sub 38] Nanoparticle and the (111), (113) Surfaces

(2008) Christopher D. Taylor et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Structure of the water/platinum interface––a first principles simulation under bias potential

(2008) Minoru Otani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of the corrosion protection of aluminium substrates by a Mg-rich primer: EIS, SVET and SECM study

(2008) Alda Simões et al.   PROGRESS IN ORGANIC COATINGS