Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Published on 14 Jan 2025

Mathematical model and stability of SWCNT- and MWCNT-based nanofluid flow with thermal and chemically reactive effects inside a porous vertical cone

in Theoretical and Computational Chemistry

Haihua Xu
Fuad A. Awwad
Emad A. A. Ismail
Waris Khan

Frontiers in Chemistry

doi 10.3389/fchem.2024.1463778

591 views
1 citation

Original Research

Published on 20 Dec 2024

A comparative study of topological entropy characterization and graph energy prediction for Marta variants of covalent organic frameworks

in Theoretical and Computational Chemistry

Zahid Raza
Micheal Arockiaraj
Aravindan Maaran
Arul Jeya Shalini

Frontiers in Chemistry

doi 10.3389/fchem.2024.1511678

804 views

Original Research

Published on 19 Dec 2024

New reverse sum Revan indices for physicochemical and pharmacokinetic properties of anti-filovirus drugs

in Theoretical and Computational Chemistry

W. Tamilarasi
B. J. Balamurugan

Frontiers in Chemistry

doi 10.3389/fchem.2024.1486933

1,029 views
1 citation

Original Research

Published on 16 Dec 2024

Homogenous catalysis of peroxynitrite conversion to nitrate by diaryl selenide: a theoretical investigation of the reaction mechanism

in Theoretical and Computational Chemistry

Yuan Xue
Carrie Salmon
Valentin Gogonea

Frontiers in Chemistry

doi 10.3389/fchem.2024.1486175

526 views

Original Research

Published on 11 Dec 2024

Electronic structure of metal oxide dications with ammonia ligands and their reactivity towards the selective conversion of methane to methanol

in Theoretical and Computational Chemistry

Emily E. Claveau
Evangelos Miliordos

Frontiers in Chemistry

doi 10.3389/fchem.2024.1508515

533 views

Original Research

Published on 05 Dec 2024

Incorporation of charge discreteness and ion correlations into lattice models of ionic liquids

in Theoretical and Computational Chemistry

Guilherme Volpe Bossa
Sylvio May

Frontiers in Chemistry

doi 10.3389/fchem.2024.1502840

523 views
1 citation

Original Research

Published on 29 Nov 2024

Prostruc: an open-source tool for 3D structure prediction using homology modeling

in Theoretical and Computational Chemistry

Shivani V. Pawar
Wilson Sena Kwaku Banini
Musa Muhammad Shamsuddeen
Toheeb A. Jumah
Nigel N. O. Dolling
Abdulwasiu Tiamiyu
Olaitan I. Awe

Frontiers in Chemistry

doi 10.3389/fchem.2024.1509407

1,858 views
2 citations

Original Research

Published on 28 Nov 2024

Phytochemical profiling and in silico evaluation of Artemisia absinthium compounds targeting Leishmania N-myristoyltransferase: molecular docking, drug-likeness, and toxicity analyses

in Theoretical and Computational Chemistry

Farouk Boudou
Amal Belakredar
Alaeddine Berkane
Ahcen Keziz
Huda Alsaeedi
David Cornu
Mikhael Bechelany
Ahmed Barhoum

Frontiers in Chemistry

doi 10.3389/fchem.2024.1508603

1,141 views
2 citations

Original Research

Published on 25 Nov 2024

Screening, optimization, and ADMET evaluation of HCJ007 for pancreatic cancer treatment through active learning and dynamics simulation

in Theoretical and Computational Chemistry

YunYun Xu
Qiang Wang
GaoQiang Xu
YouJian Xu
YiPing Mou

Frontiers in Chemistry

doi 10.3389/fchem.2024.1482758

697 views

Original Research

Published on 25 Nov 2024

Computational modeling of cyclotides as antimicrobial agents against Neisseria gonorrhoeae PorB porin protein: integration of docking, immune, and molecular dynamics simulations

in Theoretical and Computational Chemistry

Muzamal Hussain
Nazia Kanwal
Alishba Jahangir
Nouman Ali
Nimra Hanif
Obaid Ullah

Frontiers in Chemistry

doi 10.3389/fchem.2024.1493165

1,443 views
3 citations

Original Research

Published on 06 Nov 2024

Molecular properties of a triazole–Ce(III) complex with antioxidant activity: structure, spectroscopy, and relationships with related derivatives. Influence of the ligands in the complex

in Theoretical and Computational Chemistry

M. Alcolea Palafox
Nataliya P. Belskaya
Lozan Todorov
Nadya Hristova-Avakumova
Irena P. Kostova

Frontiers in Chemistry

doi 10.3389/fchem.2024.1450106

701 views

Original Research

Published on 31 Oct 2024

Predicting the solubility of CO2 and N2 in ionic liquids based on COSMO-RS and machine learning

in Theoretical and Computational Chemistry

Hongling Qin
Ke Wang
Xifei Ma
Fangfang Li
Yanrong Liu
Xiaoyan Ji

Frontiers in Chemistry

doi 10.3389/fchem.2024.1480468

1,335 views
1 citation

Review

Published on 11 Oct 2024

Computational applications for the discovery of novel antiperovskites and chalcogenide perovskites: a review

in Theoretical and Computational Chemistry

Ming Sheng
Suqin Wang
Hui Zhu
Zhuang Liu
Guangtao Zhou

Frontiers in Chemistry

doi 10.3389/fchem.2024.1468434

1,217 views
2 citations

Mini Review

Published on 09 Oct 2024

How to simulate dissociative chemisorption of methane on metal surfaces

in Theoretical and Computational Chemistry

Nick Gerrits

Frontiers in Chemistry

doi 10.3389/fchem.2024.1481235

689 views

Original Research

Published on 25 Sep 2024

Modified reverse degree descriptors for combined topological and entropy characterizations of 2D metal organic frameworks: applications in graph energy prediction

in Theoretical and Computational Chemistry

A. R. Abul Kalaam
A. Berin Greeni
Micheal Arockiaraj

Frontiers in Chemistry

doi 10.3389/fchem.2024.1470231

794 views
4 citations

Original Research

Published on 05 Sep 2024

Enhancing the high-spin reactivity in C–H bond activation by Iron (IV)-Oxo species: insights from paclitaxel hydroxylation by CYP2C8

in Theoretical and Computational Chemistry

Dongxiao Yue
Hajime Hirao

Frontiers in Chemistry

doi 10.3389/fchem.2024.1471741

1,287 views
3 citations