original ) (raw )Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory
André Grand , Franck Jolibois
Journal of Computational Chemistry, 1998
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Ionization potential and structure relaxation of adenine, thymine, guanine and cytosine bases and their base pairs: A quantification of reactive sites
Sourav Pal
Journal of Molecular Structure: THEOCHEM, 2009
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Theoretical determination of electron affinity and ionization potential of DNA and RNA bases
André Grand
Journal of Computational Chemistry, 2000
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Electron affinities and ionization potentials of nucleotide bases
Russell Boyd
Chemical Physics Letters, 2000
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A density functional theory study for the hydrogen-bonded nucleic acid base pair: cytosine dimer
Prabhat Kumar Sahu
The journal of physical chemistry. A, 2005
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The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine-Thymine (AT) Base Pairs and Their Mimics
Célia Fonseca Guerra
ChemistryOpen, 2015
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An Electron Density Source-Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States†
Chérif F . Matta
Journal of Computational Chemistry, 2018
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A proposed model for electron conduction in DNA based upon pairwise anion π stacking: electron affinities and ionization potentials of the hydrogen bonded base pairs
Ed Chen
Bioelectrochemistry and Bioenergetics, 1998
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The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance
Evert Baerends
Chemistry-a European Journal, 1999
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Hydrogen bonding in the urea dimers and adenine–thymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations
Attila Bende
Theoretical Chemistry Accounts, 2010
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A DFT Study of Hydrogen Bonding Between Adenine and Thymine
Roderick Macrae
eecs.evansville.edu
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Ab Initio Study of the Ionization of the DNA Bases: Ionization Potentials and Excited States of the Cations
Dominique Dehareng
The Journal of Physical Chemistry A, 2006
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Theoretical investigation of the coupling between the hydrogen transfer and the base pair opening in the adenine–thymine system
Giovanni Villani
Chemical Physics, 2007
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A Perturbative Study of the Hydrogen Bonding in the Guanine- Cytosine Base Pair. Molecular Orbitals Correlation and Orbital Energy Shifts
Alberto Capparelli
Zeitschrift für Physikalische Chemie, 1985
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Application of charge density methods to a protein model compound: Calculation of Coulombic intermolecular interaction energies from the experimental charge density
Yuriy Abramov
Proceedings of The National Academy of Sciences, 2002
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Negative Ion Mass Spectra, Electron Affinities, Gas Phase Acidities, Bond Dissociation Energies, and Negative Ion States of Cytosine and Thymine
Ed Chen
The Journal of Physical Chemistry B, 2000
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Computational Study of Substituent Effects on the Interaction Energies of Hydrogen-Bonded Watson−Crick Cytosine:Guanine Base Pairs
Paul Popelier
The Journal of Physical Chemistry B, 2008
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Complementary DNA base interactions: Application of recently refined electrostatic interaction theory
James Rabinowitz
Biopolymers, 1972
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Stabilization and interaction energies of non planar DNA base pairs Guanine-Cytosine and Adenine-Thymine. A study based on the SIESTA method
Rafael Rey
2007
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The significant role of the intermolecular CH⋯O/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation
Yevgen Yurenko
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Electron Binding to Nucleic Acid Bases. Experimental and Theoretical Studies. A Review
Zdeněk Havlas
Collection of Czechoslovak Chemical Communications, 2004
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Experimental and Theoretical Electron Density Studies in Large Molecules: NAD + , β-Nicotinamide Adenine Dinucleotide
Christian Jelsch
Journal of Physical Chemistry B, 2003
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Photoelectron spectroscopic and density functional theoretical studies of the 2ʹ-deoxycytidine homodimer radical anion
Piotr Storoniak
The Journal of Chemical Physics, 2013
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Theoretical Study of Cytosine−Al, Cytosine−Cu and Cytosine−Ag (Neutral, Anionic and Cationic)
MARCO ANTONIO ROMERO VAZQUEZ
The Journal of Physical Chemistry A, 2008
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Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential
Chérif Matta
Journal of Computational Chemistry, 2014
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Charge transfer between the groups of DNA and the arginine+ and lysine+ side chains of proteins
Attila Bende
Chemical Physics Letters, 2007
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Estimation of individual binding energies in some dimers involving multiple hydrogen bonds using topological properties of electron charge density
ali ebrahimi
Chemical Physics, 2009
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Ground and Excited States of Gas-Phase DNA Nucleobase Cation-Radicals. A UV–vis Photodisociation Action Spectroscopy and Computational Study of Adenine and 9-Methyladenine
Andy Dang
Journal of the American Society for Mass Spectrometry, 2020
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Photoelectron spectroscopic and density functional theoretical studies of the 2′-deoxycytidine homodimer radical anion
Piotr Storoniak
Journal of Chemical Physics, 2013
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The effect of CH3, F and NO2 substituents on the individual hydrogen bond energies in the adenine–thymine and guanine–cytosine base pairs
ali ebrahimi
Journal of Computer-Aided Molecular Design, 2010
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X-Irradiation of DNA Components in the Solid State: Experimental and Computational Studies of Stabilized Radicals in Guanine Derivatives
Nayana Jayatilaka
Physics & Astronomy Dissertations, 2006
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Performance of various density functionals for the hydrogen bonds in DNA base pairs
F Bickelhaupt , Célia Fonseca Guerra
Chemical Physics Letters, 2006
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