Toward robust computational electrochemical predicting the environmental fate of organic pollutants

One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives

(2010) Minori Uchimiya et al.   ENVIRONMENTAL POLLUTION

Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell

(2010) Junjun Liu et al.   Journal of Chemical Theory and Computation

An Implicit Solvent Model for SCC-DFTB with Charge-Dependent Radii

(2010) Guanhua Hou et al.   Journal of Chemical Theory and Computation

Exploration of density functional methods for one-electron reduction potential of nitrobenzenes

(2009) Roman I. Zubatyuk et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Restoring Charge Asymmetry in Continuum Electrostatics Calculations of Hydration Free Energies

(2009) Enrico O. Purisima et al.   JOURNAL OF PHYSICAL CHEMISTRY B

One-Electron Reduction Potential of the Neutral Guanyl Radical in the GC Base Pair of Duplex DNA

(2009) Sujata S. Shinde et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of the aqueous solvation free energy of organic compounds by using autocorrelation of molecular electrostatic potential surface properties combined with response surface analysis

(2008) Lisa Michielan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Assessing the Redox Reactivity of Structural Iron in Smectites Using Nitroaromatic Compounds As Kinetic Probes

(2008) Anke Neumann et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Theoretical Studies on the Redox Potentials of Fe Dinuclear Complexes as Models for Hydrogenase

(2008) Lindsay E. Roy et al.   INORGANIC CHEMISTRY

Modification of quinone electrochemistry by the proteins in the biological electron transfer chains: examples from photosynthetic reaction centers

(2008) M. R. Gunner et al.   JOURNAL OF BIOENERGETICS AND BIOMEMBRANES

Variable atomic radii for continuum-solvent electrostatics calculation

(2008) Baojing Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes*

(2008) Artur Galstyan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical study of reduction potentials of substituted flavins

(2008) Xiao-Lu Li et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

RETRACTED: Determination of the theoretical and experimental electrochemical standard potentials of (o)-diphenols

(2008) Siavash Riahi et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo, and Fluoro Functionalities

(2008) Bojana Ginovska et al.   JOURNAL OF PHYSICAL CHEMISTRY A