Results 61 to 70 of about 6,329 (206)
, 2018 Electronic structure, adsorption energies, PDOS & QTAIM analysis.
Filipe Teixeira +3 more
core +1 more source
Heliyon, 2020 In this paper, an experimental study of (E)-3-(2,6-dichlorophenyl)-acrylamide and its associated dimer were analysed with molecular docking, DFT and QTAIM approach.
Akhilesh Kumar Shukla +2 more
doaj +1 more source
Electronic integral characteristics of groups in the fluoro-substituted of isobutan and neopentan [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2018 Within a «quantum theory of atoms in molecules» (QTAIM) the equilibrium geometry and the electron structure of fluoro-substituted molecules (CH3)2−CH−CH(3-n)Fn and (CH3)3−C−CH(3-n)Fn, where 1 ≤ n ≤ 3, were studied.
A.V. Kotomkin +3 more
doaj +1 more source
Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain
Data in Brief, 2022 The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis +3 more
doaj +1 more source
The FEBS Journal, EarlyView.Shown is a typical detail of a high‐resolution crystal structure (PDB ID 1B5E, chain A) showing the nearness of a phenylalanine residue, Phe24, and a lysine residue, Lys32, that are not engaged in the proposed cation–π interaction. The study statistically examines charged residues near phenylalanine's aromatic ring, supported by quantum chemical ...
Hessel Poelman +6 more
wiley +1 more source
QTAIM Characteristics of Halogen Bond and Related Interactions
, 2016 Different types of noncovalent interactions such as, for example, halogen bond, hydrogen bond, and dihalogen bond are analyzed. The analysis is based on ab initio calculations which were performed on complexes of the F3CCl molecule.
Sławomir J. Grabowski (1969021)
core +1 more source
Chemistry – A European Journal, Volume 32, Issue 41, 3 November 2026.The reactions between tetra(pyridin‐4‐ylthio)tetrathiafulvalene and Br2/I2/ICl/IBr led to a variety of products, including a rare example of neutral 1:4 CT adduct and ionic products showing supramolecular cage motifs at (tri)halide templates. The nature of the reaction products was elucidated based on XRD analysis, Raman spectroscopy and QTAIM, NCI ...
Anna Caria +6 more
wiley +1 more source
Heliyon, 2020 The presence of internal rotation in sigma bonds is essential for conformational analysis of organic molecules and its understanding is of great relevance in chemistry, as well as in several other areas.
Daniel Rodrigues Lima +4 more
doaj +1 more source
Fluorination Effects in XPhos Gold(I) Fluorothiolates
Inorganics, 2021 Gold phosphine derivatives such as thiolates have been recently proposed as catalysts or catalyst precursors. The relevance of the supramolecular environment on the fine-tuning of the catalytical activity on these compounds incentivizes the use of tools ...
Guillermo Moreno-Alcántar +6 more
doaj +1 more source
Catching Wyckoff’s Phantom: The Peculiar Crystal Structure of Orthorhombic Cs[ICl2]
Zeitschrift für anorganische und allgemeine Chemie, Volume 652, Issue 16, November 2026.Over 100 years after the first crystallographic elucidation, the still elusive orthorhombic modification of Cs[ICl2] could be isolated and structurally elucidated from the reaction of aqueous H[ICl4] with Cs2CO3. The [ICl2]− anion shows an unusually large bond length asymmetry, which shows characteristics of a Cl−∙∙∙I–Cl complex with an extremely ...
Jan Langwald +2 more
wiley +1 more source