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5 articles related to "Hirshfeld Surface Analysis"

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Articles

Original Research

Published on 01 Feb 2024

Effects of changing ions on the crystal design, non-covalent interactions, antimicrobial activity, and molecular docking of Cu(II) complexes with a pyridoxal-hydrazone ligand

in Inorganic Chemistry

Claudia C. Gatto
Lucas M. Dias
Clarisse A. Paiva
Izabel C. R. da Silva
Daniel O. Freire
Renata P. I. Tormena
Érica C. M. Nascimento
João B. L. Martins

Frontiers in Chemistry

doi 10.3389/fchem.2024.1347370

5,195 views
9 citations

Original Research

Published on 07 Mar 2023

Dithiocarbazate ligands and their Ni(II) complexes with potential biological activity: Structural, antitumor and molecular docking study

in Molecular Diagnostics and Therapeutics

Cássia de Q. O. Cavalcante
Tales H. A. da Mota
Diêgo M. de Oliveira
Érica C. M. Nascimento
João B. L. Martins
Fabio Pittella-Silva
Claudia C. Gatto

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2023.1146820

4,378 views
11 citations

Original Research

Published on 28 Jun 2023

Weak noncovalent interactions in two positional isomers of acrylonitrile derivatives: inputs from PIXEL energy, Hirshfeld surface and QTAIM analyses

in Supramolecular Chemistry

M. Judith Percino
Mani Udayakumar
Margarita Cerón
Enrique Pérez-Gutiérrez
Perumal Venkatesan
Subbiah Thamotharan

Frontiers in Chemistry

doi 10.3389/fchem.2023.1209428

7,294 views
11 citations

Original Research

Published on 26 Sep 2022

Facile synthesis, crystal structure, biological evaluation, and molecular modeling studies of N-((4-acetyl phenyl) carbamothioyl) pivalamide as the multitarget-directed ligand

in Supramolecular Chemistry

Aamer Saeed
Syeda Abida Ejaz
Aqsa Khalid
Pervaiz Ali Channar
Mubashir Aziz
Tanveer A. Wani
Seema Zargar
Sidra Hassan
Hammad Ismail
Dania Khalid

Frontiers in Chemistry

doi 10.3389/fchem.2022.992701

5,214 views
4 citations

Original Research

Published on 15 Sep 2025

Comprehensive synthesis and characterization of a novel Fe–porphyrin complex: crystal structure, spectroscopic investigations, Hirshfeld surface analysis, and computational modeling (DFT, QTAIM-NCI/ELF)

in Supramolecular Chemistry

Mondher Dhifet
Lelfia Guelmami
Khadija Zaki
Imen Zghab
Abdelouahid Sbai
Bouzid Gassoumi

Frontiers in Chemistry

doi 10.3389/fchem.2025.1666671

4,067 views
2 citations