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Free Energies of Redox Half-Reactions from First-Principles Calculations
American Chemical Society | 2016| -
First-Principles Calculations of the Energy and Width of the 2Au Shape Resonance in p‑Benzoquinone: A Gateway State for Electron Transfer
American Chemical Society | 2015| -
The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM study
Royal Society of Chemistry | 2021| -
Electronic structure of the para-benzoquinone radical anion revisited
National licenceRoyal Society of Chemistry | 2016| -
On the Photodetachment from the Green Fluorescent Protein Chromophore
American Chemical Society | 2013| -
Application of Box and Voronoi CAPs for Metastable Electronic States in Molecular Clusters
American Chemical Society | 2022| -
First-Principles Models for Biological Light-Harvesting: Phycobiliprotein Complexes from Cryptophyte Algae
American Chemical Society | 2017| -
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples
National licenceAmerican Institute of Physics | 2013| -
Role of Zwitterions in Kindling Fluorescent Protein Photochemistry
American Chemical Society | 2015| -
The effect of π-stacking, H-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine–adenine, thymine–thymine and adenine–thymine dimers
National licenceRoyal Society of Chemistry | 2010|
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