Hirshfeld Surface | List of Frontiers open access articles

Original Research

Published on 17 Nov 2025

Synthesis, structural characterization, spectroscopic analyses, DFT-modeling, and RDG-NCI assessment of 4-dimethylaminopyridinium dihydrogen monophosphate

in Theoretical and Computational Chemistry

Lelfia Guelmami
Mondher Dhifet
Khadija Zaki
Norah Alwadai
Hammadi Khmissi
Mohamed Bouzidi
Bouzid Gassoumi
Mohammed Bouachrine

Frontiers in Chemistry

doi 10.3389/fchem.2025.1701702

1,502 views

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

7,291 views
11 citations

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

5,194 views
9 citations

Original Research

Published on 04 Mar 2026

Thermally tunable naphthalene diimide solvates enable selective sensing, reversible photochromism, and anti-counterfeiting applications

in Solid State Chemistry

Loveleen Kaur
Kawal Preet
Anasuya Mishra
Bigyan Ranjan Jali
Deepak B. Salunke
Subash Chandra Sahoo

Frontiers in Chemistry

doi 10.3389/fchem.2026.1760718

494 views

Original Research

Published on 27 Nov 2025

Weak noncovalent interactions in 1,2,4-triazole-3-thione-linked adamantyl derivatives: experimental and computational insights into their potential as antiproliferative agents

in Supramolecular Chemistry

Lamya H. Al-Wahaibi
Annesha Chakraborty
Hanan M. Hassan
Mohammed S. M. Abdelbaky
Santiago Garcia-Granda
Ali A. El-Emam
M. Judith Percino
Subbiah Thamotharan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1691657

1,428 views

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 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

5,213 views
4 citations

Original Research

Published on 05 Aug 2022

Unexpected kinetically controlled organoselenium-based isomaleimide: X-ray structure, hirshfeld surface analysis, 3D energy framework approach, and density functional theory calculation

in Organic Chemistry

Saad Shaaban
Hela Ferjani
Hany M. Abd El-Lateef
Mai M. Khalaf
Mohamed Gouda
Mohamed Alaasar
Tarek A. Yousef

Frontiers in Chemistry

doi 10.3389/fchem.2022.961787

6,060 views
20 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

4,066 views
2 citations

Articles

Synthesis, structural characterization, spectroscopic analyses, DFT-modeling, and RDG-NCI assessment of 4-dimethylaminopyridinium dihydrogen monophosphate

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

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

Thermally tunable naphthalene diimide solvates enable selective sensing, reversible photochromism, and anti-counterfeiting applications

Weak noncovalent interactions in 1,2,4-triazole-3-thione-linked adamantyl derivatives: experimental and computational insights into their potential as antiproliferative agents

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

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

Unexpected kinetically controlled organoselenium-based isomaleimide: X-ray structure, hirshfeld surface analysis, 3D energy framework approach, and density functional theory calculation

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