标题
Absolute redox potential of liquid water: a first-principles theory
作者
关键词
-
出版物
Chemical Science
Volume 5, Issue 3, Pages 1216-1220
出版商
Royal Society of Chemistry (RSC)
发表日期
2013-11-21
DOI
10.1039/c3sc52287c
参考文献
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。- Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics
- (2013) Cui Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- First-Principles Molecular Dynamics Simulation of Atmospherically Relevant Anion Solvation in Supercooled Water Droplet
- (2013) Yu Zhao et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- First-principles calculation of thermodynamic stability of acids and bases under pH environment: A microscopic pH theory
- (2012) Yong-Hyun Kim et al. JOURNAL OF CHEMICAL PHYSICS
- Computational screening of perovskite metal oxides for optimal solar light capture
- (2011) Ivano E. Castelli et al. Energy & Environmental Science
- Absolute pKaValues and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation
- (2011) Martina Mangold et al. Journal of Chemical Theory and Computation
- First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
- (2011) Cui Zhang et al. Journal of Chemical Theory and Computation
- Understanding the Surface Potential of Water
- (2011) Shawn M. Kathmann et al. JOURNAL OF PHYSICAL CHEMISTRY B
- An Improved Cluster Pair Correlation Method for Obtaining the Absolute Proton Hydration Energy and Enthalpy Evaluated with an Expanded Data Set
- (2010) William A. Donald et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents
- (2010) Abdirisak A. Isse et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Optimizing photoelectrochemical properties ofTiO2by chemical codoping
- (2010) Peng Wang et al. PHYSICAL REVIEW B
- Ternary cobalt spinel oxides for solar driven hydrogen production: Theory and experiment
- (2009) Aron Walsh et al. Energy & Environmental Science
- On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals
- (2009) Soohaeng Yoo et al. JOURNAL OF CHEMICAL PHYSICS
- Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics
- (2009) Jun Cheng et al. JOURNAL OF CHEMICAL PHYSICS
- Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?
- (2009) Lindsay E. Roy et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Surface Potential at the Air−Water Interface Computed Using Density Functional Theory
- (2009) Kevin Leung Journal of Physical Chemistry Letters
- Band Gap Narrowing of Titanium Oxide Semiconductors by Noncompensated Anion-Cation Codoping for Enhanced Visible-Light Photoactivity
- (2009) Wenguang Zhu et al. PHYSICAL REVIEW LETTERS
- Design of Narrow-GapTiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity
- (2009) Yanqin Gai et al. PHYSICAL REVIEW LETTERS
- FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations
- (2009) Christoph Freysoldt et al. PHYSICAL REVIEW LETTERS
- Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models
- (2008) Vyacheslav S. Bryantsev et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Aqueous and Surface Redox Potentials from Self-Consistently Determined Gibbs Energies
- (2008) Ryosuke Jinnouchi et al. Journal of Physical Chemistry C
- Absolute Standard Hydrogen Electrode Potential Measured by Reduction of Aqueous Nanodrops in the Gas Phase
- (2008) William A. Donald et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation
- (2008) Marialore Sulpizi et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More