ListarArticles publicats (D-Q) por tema "Hydrogen bonding"

Basis set superposition error-counterpoise corrected potential energy surfaces: application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

Density functional energy decomposition into one- and two-atom contributions

Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

A new all-round density functional based on spin states and SN2 barriers

Solvent effects on hydrogen bonds in Watson-Crick, mismatched, and modified DNA base pairs

Dynamic behavior of hydrogen in transition metal bis(silyl) hydride complexes

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B-DNA structure and stability: the role of hydrogen bonding, π-π Stacking interactions, twist-angle, and solvation

Intramolecular hydrogen bonding stabilizes the nuclearity of complexes. A comparative study based on the H-carborane and Me-carborane framework

The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics

Tuning the strength of the resonance-assisted hydrogen bond in o-hydroxybenzaldehyde by substitution in the aromatic ring

Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with two o-hydroxyaldehyde groups: the importance of topology

Substituted adenine quartets: interplay between substituent effect, hydrogen bonding and aromaticity

Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs

Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature