Results 131 to 140 of about 3,648 (206)

Unveiling the reaction mechanism and the regioselectivity of Diels-Alder cycloadditions between 2-methoxy-3-thiophenylbutadiene and methyl vinyl ketone using topological tools. [PDF]

RSC Adv
Chellegui M, Mohammed Salih SA, Benhamed L, Mohammad-Salimd HA, Ben Ahmed A.   +4 more
europepmc   +1 more source

Behavior of interactions between hydrogen chalcogenides and an anthracene π-system elucidated by QTAIM dual functional analysis with QC calculations

, 2017
Satoko Hayashi, Yuji Sugibayashi, Warô Nakanishi   +2 more
openalex   +2 more sources

Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach [PDF]

, 2019
Caio Lima Firme
openalex   +1 more source

Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes.

Digit Discov
Gee W, Doyle A, Vargas S, Alexandrova AN.   +3 more
europepmc   +1 more source

A density functional theory study of cyclophosphamide and purinethol adsorption on a covalent triazine framework (CTF-2) for drug delivery applications. [PDF]

Sci Rep
Tariq T, Yar M, Bayach I, Alsadun N.
europepmc   +1 more source

Computational Exploration of the Impact of Low‐Spin and High‐Spin Ground State on the Chelating Ability of Dimethylglyoxime Ligand on Dihalo Transition Metal: A QTAIM, EDA, and CDA Analysis [PDF]

Suzane Leonie Djendo Mazia, Jean Moto Ongagna, Abel I. Adjieufack, Daniel Lissouck, Jean Claude Ndom, Désiré Bikélé Mama   +5 more
openalex   +1 more source

Zinc Metallacarborane Chemistry. [PDF]

Inorg Chem
Flanagan KR, Johnson CL, Goodall JC, McMullin CL, Johnson AL.   +4 more
europepmc   +1 more source

Inhibition Mechanism and Target Reassessment of Potent Piperaquine Analogs: Evidence for <i>Pf</i>LDH over <i>Pf</i>DHODH. [PDF]

ACS Omega
Thomas TV, Thakur A, Kumar SA, Krishnan A.   +3 more
europepmc   +1 more source

Silapropofol: Carbon-Silicon Isosterism in a Key Anesthetic Scaffold. [PDF]

ACS Omega
Koschabek S, Kleemiss F, Espinosa-Jalapa NA, Bauer JO.   +3 more
europepmc   +1 more source

Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis

, 2018
Marcela Vettorazzi, Cintia A. Menéndez, Lucas Gutiérrez, Sebastián A. Andújar, Gustavo A. Appignanesi, Ricardo D. Enriz   +5 more
openalex   +2 more sources