Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics
Author:
Affiliation:
1. Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
Funder
Seventh Framework Programme
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b01232
Reference71 articles.
1. Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules
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3. Theoretical Reduction Potentials for Nitrogen Oxides from CBS-QB3 Energetics and (C)PCM Solvation Calculations
4. Computation of pKa Values of Substituted Aniline Radical Cations in Dimethylsulfoxide Solution
5. DFT Method Estimation of Standard Redox Potential of Metal Ions and Metal Complexes
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