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

Conformations Consistent with Charge Migration Observed in DNA and RNA X-ray Structures

(2012) Marianne Rooman et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Interplay between hydroxyl radical attack and H-bond stability in guanine–cytosine

(2012) José P. Cerón-Carrasco et al.   RSC Advances

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

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

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

Proton-Coupled Electron Transfer in DNA on Formation of Radiation-Produced Ion Radicals

(2010) Anil Kumar et al.   CHEMICAL REVIEWS

Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment

(2010) Emilie Cauët et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Study of the Tautomerism in the One-Electron Oxidized Guanine−Cytosine Base Pair

(2010) J. P. Cerón-Carrasco et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DNA-Mediated Charge Transport in Redox Sensing and Signaling

(2010) Joseph C. Genereux et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Koopmans’ springs to life

(2009) Ulrike Salzner et al.   JOURNAL OF CHEMICAL PHYSICS

Solvent Effects on Ionization Potentials of Guanine Runs and Chemically Modified Guanine in Duplex DNA: Effect of Electrostatic Interaction and Its Reduction due to Solvent

(2009) Satoshi Yokojima et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent Reorganization Energy of Hole Transfer in DNA

(2009) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of Intrinsic Stacking Energies of Ten Unique Dinucleotide Steps in A-RNA and B-DNA Duplexes. Can We Determine Correct Order of Stability by Quantum-Chemical Calculations?

(2009) Daniel Svozil 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

Excited States Decay of the A−T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)2·(1-methyl-thymine)2Stacked Tetramer

(2009) F. Santoro et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the1ππ* Excitonic Bright States

(2009) Adrian W. Lange et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The effect of π-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation

(2009) Anna A. Golubeva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DNA in the Material World: Electrical Properties and Nano-Applications

(2009) Georgios Triberis et al.   Recent Patents on Nanotechnology

Biological contexts for DNA charge transport chemistry

(2008) Edward J Merino et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Ionization Energies of the Nucleotides

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

Direct Simulation of Electron Transfer Reactions in DNA Radical Cations

(2008) Thomas Steinbrecher et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Energy Landscape of an Electron Hole in Hydrated DNA

(2008) Angelo Bongiorno   JOURNAL OF PHYSICAL CHEMISTRY B

The excited states of π-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution

(2008) Roberto Improta   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature and magnitude of aromatic stacking of nucleic acid bases

(2008) Jiří Šponer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS