1997
DOI: 10.1021/jp970622f
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Comment on “Electron-Correlated Calculations of Electric Properties of Nucleic Acid Bases”

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Cited by 25 publications
(28 citation statements)
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“…In this basis set, the energy-optimized dpolarization functions were changed to dispersion energy optimized ones with a more diffuse exponent of 0.25 for C, N, and O atoms (the standard exponent is 0.8). 29,80 As stated in the literature, 81 …”
Section: Methodsmentioning
confidence: 93%
“…In this basis set, the energy-optimized dpolarization functions were changed to dispersion energy optimized ones with a more diffuse exponent of 0.25 for C, N, and O atoms (the standard exponent is 0.8). 29,80 As stated in the literature, 81 …”
Section: Methodsmentioning
confidence: 93%
“…Ab initio methods have been found useful for computing weak non-bonded interactions. In most cases the accurate ab initio methods are recommended for studying such type of interactions, where inclusion of large basis set and electron correlation is always necessary [ [21][22][23][24][25][26][27]. The stacking interaction of aromatic molecules can be estimated from the extent of dispersion forces, short range exchange repulsion and electrostatic interactions, while the extent of intermolecular electron correlation between aromatic rings is the core factor for calculating the dispersion forces.…”
Section: Introductionmentioning
confidence: 99%
“…Sophisticated experimental techniques have been used to investigate the causes and effects of DNA damage and also to determine structural features, as well as delving into the electron-binding ability of the bases and base pairs (1)(2)(3)(4). Some of the more advanced experimental and theoretical methods have also been applied to model systems in both the gas and liquid phases to estimate and predict the physical properties and to study hydrogen bonding in purine and pyrimidine base pairs (5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17)(18)(19). Over the years, experimental crystallographic data and theoretical work on the isolated bases and base pairs seemed to disagree on the hydrogen bond lengths and interaction energies of the base pairs.…”
mentioning
confidence: 99%