Electron Capture by the Thiyl Radical and Disulfide Bond: Ligand Effects on the Reduction Potential

Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells

(2012) Ganna Gryn'ova et al.   CHEMISTRY-A EUROPEAN JOURNAL

The thermodynamics of thiol sulfenylation

(2012) Lionel Billiet et al.   FREE RADICAL BIOLOGY AND MEDICINE

Dipole and Coulomb Forces in Electron Capture Dissociation and Electron Transfer Dissociation Mass Spectroscopy

(2012) Iwona Świerszcz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Protein sulfenic acid formation: From cellular damage to redox regulation

(2011) Goedele Roos et al.   FREE RADICAL BIOLOGY AND MEDICINE

Manifestations of Noninnocent Ligand Behavior

(2011) Wolfgang Kaim   INORGANIC CHEMISTRY

Electron Attachment to Diselenides Revisited: Se–Se Bond Cleavage Is Neither Adiabatic nor the Most Favorable Process

(2011) José A. Gámez et al.   Journal of Chemical Theory and Computation

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure, Function, and Mechanism of Thioredoxin Proteins

(2010) Jean-Francois Collet et al.   ANTIOXIDANTS & REDOX SIGNALING

How Proteins Form Disulfide Bonds

(2010) Matthieu Depuydt et al.   ANTIOXIDANTS & REDOX SIGNALING

The linear response kernel of conceptual DFT as a measure of electron delocalisation

(2010) Nick Sablon et al.   CHEMICAL PHYSICS LETTERS

Asymmetry and Non-Adiabaticity in Fragmentation of Disulfide Bonds upon Electron Capture

(2010) José A. Gámez et al.   CHEMPHYSCHEM

Asymmetry and Electronegativity in the Electron Capture Activation of the Se−Se Bond: σ*(Se−Se) vs σ*(Se−X)

(2010) José A. Gámez et al.   Journal of Chemical Theory and Computation

Comment on the Correct Use of Continuum Solvent Models

(2010) Junming Ho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A density functional theory study on ligand additive effects on redox potentials

(2010) Jan Moens et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanisms for S–S and N–Cα bond cleavage in peptide ECD and ETD mass spectrometry

(2009) Jack Simons   CHEMICAL PHYSICS LETTERS

A New View on the Spectrochemical and Nephelauxetic Series on the Basis of Spin-Polarized Conceptual DFT

(2009) Jan Moens et al.   CHEMPHYSCHEM

Density functional based reactivity parameters: Thermodynamic or kinetic concepts?

(2009) Patricio Fuentealba et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Quantum Chemical Calculation of Type-1 Cu Reduction Potential: Ligand Interaction and Solvation Effect

(2009) Dejun Si et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electron capture activation of the disulfide bond. The role of the asymmetry and electronegativity

(2009) José A. Gámez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How Thioredoxin Dissociates Its Mixed Disulfide

(2009) Goedele Roos et al.   PLoS Computational Biology

Thiol chemistry and specificity in redox signaling

(2008) Christine C. Winterbourn et al.   FREE RADICAL BIOLOGY AND MEDICINE

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Intrinsic Nucleofugality Scale within the Framework of Density Functional Reactivity Theory

(2008) Lies Broeckaert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Glutathione: Overview of its protective roles, measurement, and biosynthesis

(2008) Henry Jay Forman et al.   MOLECULAR ASPECTS OF MEDICINE

Mycothiol: synthesis, biosynthesis and biological functions of the major low molecular weight thiol in actinomycetes

(2008) Vishnu Karthik Jothivasan et al.   NATURAL PRODUCT REPORTS