Visualitzant per matèria "Enllaços d'hidrogen"

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

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

Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

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

Tuning RAHB strength exciting from singlet to triplet state with different topology of PAHs chains

TFC/TFG open access ​

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

Resonance-Assisted Hydrogen Bonding controlling excited state Proton Transfer

TFC/TFG open access ​

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Estudi computacional de la γ-lactonització esteroselectiva d’enllaços C-H catalitzada per complexes de Mn

TFC/TFG open access ​

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