RAHB concept and σ-skeleton in some oximes of 3-hydroxy fulvene; DFT, AIM, ELF and NBO studies

Detection of a transient intramolecular hydrogen bond using 1JNH scalar couplings

(2014) ShengQi Xiang et al.   JOURNAL OF MAGNETIC RESONANCE

Hydrogen–Hydrogen Bonds in Highly Branched Alkanes and in Alkane Complexes: A DFT, ab initio, QTAIM, and ELF Study

(2014) Norberto K. V. Monteiro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An intramolecular hydrogen bond study in some Schiff bases of fulvene: a challenge between the RAHB concept and the σ-skeleton influence

(2014) A-Reza Nekoei et al.   NEW JOURNAL OF CHEMISTRY

A quantum chemical computational insight into the intramolecular hydrogen bond interaction in an antibacterial drug molecule-2-acetylindan-1,3-dione

(2013) Bijan Kumar Paul et al.   Computational and Theoretical Chemistry

Molecular structure, spectral studies, intra and intermolecular interactions analyses in a novel ethyl 4-[3-(2-chloro-phenyl)-acryloyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate and its dimer: A combined DFT and AIM approach

(2012) R.N. Singh et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Effect of aromatization of the ring on intramolecular H-bond in 3-hydroxy-4-formylo derivatives of fulvene

(2011) Wojciech P. Oziminski et al.   CHEMICAL PHYSICS LETTERS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics

(2011) Franck Fuster et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme†

(2010) Rafał Kurczab et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Estimating the Hydrogen Bond Energy

(2010) Katharina Wendler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical study on effects of hydrogen bonding on the ring stretching modes of pyridine

(2009) An Yong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Homonuclear versus Heteronuclear Resonance-Assisted Hydrogen Bonds: Tautomerism, Aromaticity, and Intramolecular Hydrogen Bonding in Heterocyclic Systems with Different Exocyclic Proton Donor/Acceptor

(2009) Roman I. Zubatyuk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QTAIM Study of an α-Helix Hydrogen Bond Network

(2009) Shenna M. LaPointe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

σ- andπ-electron contributions to the substituent effect: natural population analysis

(2009) Wojciech P. Ozimiński et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Resonance-assisted hydrogen bonding in terms of substituent effect

(2009) Tadeusz M. Krygowski et al.   TETRAHEDRON

Bonding in Tropolone, 2-Aminotropone, and Aminotroponimine: No Evidence of Resonance-Assisted Hydrogen-Bond Effects

(2008) Pablo Sanz et al.   CHEMISTRY-A EUROPEAN JOURNAL