The effect of sequence on the ionization of guanine in DNA

Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method

(2014) Debashree Ghosh   JOURNAL OF CHEMICAL PHYSICS

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Proton-transfer in hydrogenated guanine–cytosine trimer neutral species, cations, and anions embedded in B-form DNA

(2014) Yuexia Lin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge separation and charge delocalization identified in long-living states of photoexcited DNA

(2014) D. B. Bucher et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations

(2013) Marianne Rooman et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

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

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

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

The interplay of mutations and electronic properties in disease-related genes

(2012) Chi-Tin Shih et al.   Scientific Reports

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

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

Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk

(2011) Debashree Ghosh 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

Hydrogen-Bonded Proton Transfer in the Protonated Guanine-Cytosine (GC+H)+Base Pair

(2011) Yuexia Lin 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

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

(2010) Arie Landau et al.   JOURNAL OF CHEMICAL PHYSICS

Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers

(2010) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Structure and Spectroscopy of Nucleic Acid Bases: Ionization Energies, Ionization-Induced Structural Changes, and Photoelectron Spectra

(2010) Ksenia B. Bravaya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2010) Ksenia B. Bravaya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanisms for DNA Charge Transport

(2009) Joseph C. Genereux et al.   CHEMICAL REVIEWS

A new electronic structure method for doublet states: Configuration interaction in the space of ionized 1h and 2h1p determinants

(2009) Anna A. Golubeva et al.   JOURNAL OF CHEMICAL PHYSICS

An Experimental and Theoretical Core-Level Study of Tautomerism in Guanine

(2009) Oksana Plekan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Formation of Spectral Intermediate G−C and A−T Anion Complex in Duplex DNA Studied by Pulse Radiolysis

(2008) Ryuhei Yamagami et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS