Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics
出版年份 2009 全文链接
标题
Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 15, Pages 154504
出版商
AIP Publishing
发表日期
2009-10-20
DOI
10.1063/1.3250438
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。- Calculating solution redox free energies withab initioquantum mechanical/molecular mechanical minimum free energy path method
- (2009) Xiancheng Zeng et al. JOURNAL OF CHEMICAL PHYSICS
- Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
- (2009) John P. Perdew et al. Journal of Chemical Theory and Computation
- The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion
- (2009) Christopher Adriaanse et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach
- (2008) Xiancheng Zeng et al. JOURNAL OF CHEMICAL PHYSICS
- On the origin of the electrostatic potential difference at a liquid-vacuum interface
- (2008) Edward Harder et al. JOURNAL OF CHEMICAL PHYSICS
- First Principles Study of Alkali−Tyrosine Complexes: Alkali Solvation and Redox Properties
- (2008) Francesca Costanzo et al. Journal of Chemical Theory and Computation
- Range Separation and Local Hybridization in Density Functional Theory†
- (2008) Thomas M. Henderson et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry†
- (2008) Sharon Hammes-Schiffer et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Electronic Effects on the Surface Potential at the Vapor−Liquid Interface of Water
- (2008) Shawn M. Kathmann et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Cuaq+/Cuaq2+Redox Reaction Exhibits Strong Nonlinear Solvent Response Due to Change in Coordination Number
- (2008) Jochen Blumberger JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Ionic Work Function and its Role in Estimating Absolute Electrode Potentials
- (2008) W. Ronald Fawcett LANGMUIR
- Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment
- (2008) Jochen Blumberger PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation
- (2008) Marialore Sulpizi et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Insights into Current Limitations of Density Functional Theory
- (2008) A. J. Cohen et al. SCIENCE
- A Classical Point Charge Model Study of System Size Dependence of Oxidation and Reorganization Free Energies in Aqueous Solution†
- (2007) Regla Ayala et al. JOURNAL OF PHYSICAL CHEMISTRY B
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search