Calculating solution redox free energies withab initioquantum mechanical/molecular mechanical minimum free energy path method

Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface

(2008) Hao Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach

(2008) Xiancheng Zeng 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

Cuaq+/Cuaq2+Redox Reaction Exhibits Strong Nonlinear Solvent Response Due to Change in Coordination Number

(2008) Jochen Blumberger   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of OMP Decarboxylation in Orotidine 5′-Monophosphate Decarboxylase

(2008) Hao Hu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment

(2008) Jochen Blumberger   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

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