Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

(2011) Yan Zhao 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

Electron Affinities of Small Uracil−Water Complexes: A Comparison of Benchmark CCSD(T) Calculations with DFT

(2011) Pavlína Dedíková 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

DNA Binding Characteristics of Mithramycin and Chromomycin Analogues Obtained by Combinatorial Biosynthesis

(2010) Francisca Barceló et al.   BIOCHEMISTRY

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

Mutual Relationship between Stacking and Hydrogen Bonding in DNA. Theoretical Study of Guanine−Cytosine, Guanine−5-methylcytosine, and Their Dimers

(2010) Carles Acosta-Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment

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

Theoretical Investigation of Hydrogen Atom Transfer in the Cytosine-Guanine Base Pair and Its Coupling with Electronic Rearrangement. Concerted vs Stepwise Mechanism

(2010) Giovanni Villani   JOURNAL OF PHYSICAL CHEMISTRY B

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

(2010) Alejandro Pérez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Functional metal ions in nucleic acids

(2010) Jens Müller   Metallomics

Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study

(2010) Manoj K. Shukla et al.   MOLECULAR PHYSICS

The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study

(2010) Fabrizio Santoro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of nucleobase sequence on the proton-transfer reaction and stability of the guanine–cytosine base pair radical anion

(2010) Hsing-Yin Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex

(2009) José P. Cerón-Carrasco et al.   CHEMICAL PHYSICS LETTERS

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Ab Initio Study of the Electron Transfer in an Ionized Stacked Complex of Guanines

(2009) Emilie Cauët et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case†

(2009) Roberto Improta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intermolecular Proton Transfer in Microhydrated Guanine−Cytosine Base Pairs: a New Mechanism for Spontaneous Mutation in DNA

(2009) J. P. Cerón-Carrasco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Hydration on the Proton Transfer Mechanism in the Adenine−Thymine Base Pair

(2009) J. P. Cerón-Carrasco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An Analysis of the Different Behavior of DNA and RNA through the Study of the Mutual Relationship between Stacking and Hydrogen Bonding

(2009) Adrià Gil et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Frequency and Effect of the Binding of Mg2+, Mn2+, and Co2+Ions on the Guanine Base in Watson−Crick and Reverse Watson−Crick Base Pairs

(2009) Romina Oliva et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton Transfer in Guanine−Cytosine Radical Anion Embedded in B-Form DNA

(2009) Hsing-Yin Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling Metal Cation-Phosphate Interactions in Nucleic Acids: Activated Dissociation of Mg+, Al+, Cu+, and Zn+Complexes of Triethyl Phosphate

(2009) Chunhai Ruan 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

Cooperativity in noncovalent interactions of biologically relevant molecules

(2009) Jens Antony et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The impact of monovalent ion force field model in nucleic acids simulations

(2009) Agnes Noy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Influence of π-stacking on the N7 and O6 proton affinity of guanine

(2009) M. Noguera et al.   THEORETICAL CHEMISTRY ACCOUNTS

Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

(2009) Célia Fonseca Guerra et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

(2008) Jiande Gu et al.   CHEMICAL PHYSICS LETTERS

Metal-Induced Point Defects in DNA: Model and Mechanisms

(2008) Vasil G. Bregadze et al.   CHEMISTRY & BIODIVERSITY

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

(2008) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

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

Thermodynamics and Kinetics of Intramolecular Water Assisted Proton Transfer in Na+-1-Methylcytosine Water Complexes

(2008) A. Michalkova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of Magnesium Ions on Spontaneous Opening of DNA Base Pairs

(2008) Alicia E. Every et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cu2+/+Cation Coordination to Adenine−Thymine Base Pair. Effects on Intermolecular Proton-Transfer Processes

(2008) Marc Noguera et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study

(2008) Vanessa Labet et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Nature and magnitude of aromatic stacking of nucleic acid bases

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

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

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

The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations

(2008) Roberto Improta et al.   THEORETICAL CHEMISTRY ACCOUNTS