Rationalizing Sequence and Conformational Effects on the Guanine Oxidation in Different DNA Conformations

Theoretical Characterization of the Reduction Potentials of Nucleic Acids in Solution

(2021) Valeria D’Annibale et al.   Journal of Chemical Theory and Computation

Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections

(2020) Ye Jin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water spines and networks in G-quadruplex structures

(2020) Kevin Li et al.   NUCLEIC ACIDS RESEARCH

Interplay of Guanine Oxidation and G-Quadruplex Folding in Gene Promoters

(2019) Aaron M. Fleming et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

(2018) Laura Zanetti-Polzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

In silico characterization of bimolecular electron transfer reactions: The ferrocene-ferrocenium reaction as a test case

(2016) Sara Del Galdo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Calculations of the Energetics of Oxidation of Aqueous Nucleosides and the Effects of Prototropic Equilibria

(2016) David M. Close et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling Photoionization of Aqueous DNA and Its Components

(2015) Eva Pluhařová et al.   ACCOUNTS OF CHEMICAL RESEARCH

Delocalized Hole Domains in Guanine-Rich DNA Oligonucleotides

(2015) Amedeo Capobianco et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A few key residues determine the high redox potential shift in azurin mutants

(2015) Laura Zanetti-Polzi et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

One-electron redox properties of DNA nucleobases and common tautomers

(2014) Kristen Lewis et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Calculations of pKa’s and Redox Potentials of Nucleobases with Explicit Waters and Polarizable Continuum Solvation

(2014) Bishnu Thapa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DNA as a Molecular Wire: Distance and Sequence Dependence

(2013) Chris H. Wohlgamuth et al.   ANALYTICAL CHEMISTRY

A general statistical mechanical approach for modeling redox thermodynamics: the reaction and reorganization free energies

(2013) Andrea Amadei et al.   RSC Advances

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Unique Hole-Trapping Property of the Human Telomere Sequence

(2012) Emilie Cauët   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases

(2012) Brian T. Psciuk et al.   Journal of Chemical Theory and Computation

Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer

(2012) Ksenia B. Bravaya et al.   Journal of Physical Chemistry Letters

Theoretical Determination of One-Electron Redox Potentials for DNA Bases, Base Pairs, and Stacks

(2011) Y. Paukku et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ionization of Purine Tautomers in Nucleobases, Nucleosides, and Nucleotides: From the Gas Phase to the Aqueous Environment

(2011) Eva Pluhařová et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density Functional Theory Studies of the Extent of Hole Delocalization in One-Electron Oxidized Adenine and Guanine Base Stacks

(2011) Anil Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A general theoretical model for electron transfer reactions in complex systems

(2011) Andrea Amadei et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of local electric fields on the redox free energy of single stranded DNA

(2010) Marco D'Abramo et al.   CHEMICAL COMMUNICATIONS

Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents

(2010) Abdirisak A. Isse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Ionization Energies of Aqueous Nucleic Acids: Photoelectron Spectroscopy of Pyrimidine Nucleosides and ab Initio Calculations

(2009) Petr Slavíček et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct Observation of the Hole Protonation State and Hole Localization Site in DNA-Oligomers

(2009) Amitava Adhikary et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charge transfer equilibria of aqueous single stranded DNA

(2009) Marco D’Abramo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical Elucidation of Conflicting Experimental Data on Vertical Ionization Potentials of Microhydrated Thymine

(2008) David M. Close et al.   JOURNAL OF PHYSICAL CHEMISTRY A