Theoretical Characterization of the Reduction Potentials of Nucleic Acids in Solution

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

Multistep Explicit Solvation Protocol for Calculation of Redox Potentials

(2018) Cody M. Sterling et al.   Journal of Chemical Theory and Computation

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

(2016) Ryan M. Richard et al.   Journal of Chemical Theory and Computation

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

Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase

(2016) Debashree Ghosh   JOURNAL OF PHYSICAL CHEMISTRY A

Photoelectron Spectra of Aqueous Solutions from First Principles

(2016) Alex P. Gaiduk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

One-electron redox properties of DNA nucleobases and common tautomers

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

QM/MM through the 1990s: The First Twenty Years of Method Development and Applications

(2014) Meiyi Liu et al.   ISRAEL JOURNAL OF 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

Oxidation Half-Reaction of Aqueous Nucleosides and Nucleotides via Photoelectron Spectroscopy Augmented by ab Initio Calculations

(2014) Christi A. Schroeder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The oxidization potential of AA steps in single strand DNA oligomers

(2014) Amedeo Capobianco et al.   RSC Advances

DNA as a Molecular Wire: Distance and Sequence Dependence

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

Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases

(2013) Eva Pluhařová et al.   Journal of Physical Chemistry Letters

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

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

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

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

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

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

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Charge transfer equilibria of aqueous single stranded DNA

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

Oxidative stress, DNA methylation and carcinogenesis

(2008) Rodrigo Franco et al.   CANCER LETTERS