Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
出版年份 2019 全文链接
标题
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
作者
关键词
-
出版物
npj Computational Materials
Volume 5, Issue 1, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2019-10-11
DOI
10.1038/s41524-019-0238-4
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- (2019) Nicolas G. Hörmann et al. JOURNAL OF CHEMICAL PHYSICS
- Solvent-Aware Interfaces in Continuum Solvation
- (2019) Oliviero Andreussi et al. Journal of Chemical Theory and Computation
- Absolute Energy Levels of Liquid Water
- (2018) Francesco Ambrosio et al. Journal of Physical Chemistry Letters
- Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics
- (2018) Jacob I. Monroe et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction
- (2018) Jianfeng Huang et al. Nature Communications
- Continuum models of the electrochemical diffuse layer in electronic-structure calculations
- (2018) Francesco Nattino et al. JOURNAL OF CHEMICAL PHYSICS
- Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models
- (2018) Joseph A. Gauthier et al. ACS Catalysis
- Precision and efficiency in solid-state pseudopotential calculations
- (2018) Gianluca Prandini et al. npj Computational Materials
- Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement
- (2017) Ravishankar Sundararaman et al. JOURNAL OF CHEMICAL PHYSICS
- Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions
- (2017) Stefan Ringe 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
- Anomalous water dynamics at surfaces and interfaces: synergistic effects of confinement and surface interactions
- (2017) Rajib Biswas et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Dynamic Stabilization of Metal Oxide–Water Interfaces
- (2017) Martin E. McBriarty et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Energy level alignment at semiconductor–water interfaces from atomistic and continuum solvation models
- (2017) Lars Blumenthal et al. RSC Advances
- Water at Interfaces
- (2016) Olle Björneholm et al. CHEMICAL REVIEWS
- AiiDA: automated interactive infrastructure and database for computational science
- (2016) Giovanni Pizzi et al. COMPUTATIONAL MATERIALS SCIENCE
- A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
- (2016) G. Fisicaro et al. JOURNAL OF CHEMICAL PHYSICS
- The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles
- (2016) Sung Sakong et al. JOURNAL OF CHEMICAL PHYSICS
- pH in Grand Canonical Statistics of an Electrochemical Interface
- (2016) Martin Hangaard Hansen et al. Journal of Physical Chemistry C
- Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
- (2015) Giacomo Miceli et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- Solvation effects on the band edge positions of photocatalysts from first principles
- (2015) Yuan Ping et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
- (2014) Kiran Mathew et al. JOURNAL OF CHEMICAL PHYSICS
- Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations
- (2014) Axel Groß et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Electrostatics of solvated systems in periodic boundary conditions
- (2014) Oliviero Andreussi et al. PHYSICAL REVIEW B
- Self-consistent continuum solvation (SCCS): The case of charged systems
- (2013) C. Dupont et al. JOURNAL OF CHEMICAL PHYSICS
- Nonlocal van der Waals density functional made simple and efficient
- (2013) Riccardo Sabatini et al. PHYSICAL REVIEW B
- First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions
- (2013) Nicéphore Bonnet et al. PHYSICAL REVIEW LETTERS
- Revised self-consistent continuum solvation in electronic-structure calculations
- (2012) Oliviero Andreussi et al. JOURNAL OF 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
- Editorial overview: Hydration forces
- (2011) Thomas Zemb et al. CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
- Hydration forces: Observations, explanations, expectations, questions
- (2011) V.A. Parsegian et al. CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- The first wetting layer on a solid
- (2010) Peter J. Feibelman PHYSICS TODAY
- Surface Potential at the Air−Water Interface Computed Using Density Functional Theory
- (2009) Kevin Leung Journal of Physical Chemistry Letters
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Properties of metal–water interfaces studied from first principles
- (2009) Sebastian Schnur et al. NEW JOURNAL OF PHYSICS
- Electronic structure calculations of liquid-solid interfaces: Combination of density functional theory and modified Poisson-Boltzmann theory
- (2008) Ryosuke Jinnouchi et al. PHYSICAL REVIEW B
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