Frontiers in Chemistry | Theoretical and Computational Chemistry

Original Research

Published on 08 Sep 2025

Investigating the heavy metal (Hg, Cd, Pb, Cr, As) binding affinity and sensing capability of 2-((2-(hydroxymethyl)quinolin-8-yl)oxy)-N-(quinolin-8-yl)acetamide

in Theoretical and Computational Chemistry

Qianru Li
Shuting Jing
Liping He
Xianghe Kong
Wenbo Lan
Xiaofeng Wang

Frontiers in Chemistry

doi 10.3389/fchem.2025.1665073

548 views

Original Research

Published on 04 Sep 2025

Sodium carbonate and sodium silicate promote the Ca-montmorillonite: the nucleation, stabilization and hydrophilicity mechanisms

in Theoretical and Computational Chemistry

Chenglong Yin
Jin Huang
Shao-yu Deng
Chong Ma
Yong Peng

Frontiers in Chemistry

doi 10.3389/fchem.2025.1646971

771 views

Correction

Accepted on 02 Sep 2025

Correction: Investigation of the Mechanism of Xiaoyin Jiedu Yin in the Treatment of Psoriasis Based on Bioinformatics, Machine Learning

in Theoretical and Computational Chemistry

Runan Fang
Yang Zhou
Yang Shen
Yuan Sun
Jianhong Li

Frontiers in Chemistry

doi 10.3389/fchem.2025.1685169

309 views

Original Research

Accepted on 02 Sep 2025

Integrated analysis of stem cell-related genes shared between type 2 diabetes mellitus and sepsis

in Theoretical and Computational Chemistry

Yubo Wang
Xinhai Jiang
Xiaohan Song
Zhijie Ma
Yan Wang

Frontiers in Chemistry

doi 10.3389/fchem.2025.1666651

321 views

Original Research

Accepted on 27 Aug 2025

On Computation of Information Entropy Measures for Certain Fractal Molecular Architectures

in Theoretical and Computational Chemistry

Noah Antony Daniel Renai P
Roy Santiago
Jyothish K

Frontiers in Chemistry

doi 10.3389/fchem.2025.1677841

440 views

Original Research

Accepted on 26 Aug 2025

Unlocking NewComputational Insights into Novel Inhibitors: Virtual Screening of Small Molecules against Human Carbonic Anhydrase II

in Theoretical and Computational Chemistry

Balamurali MM
Sermarajan Arunachalam
Ramachandran Gnanasekaran

Frontiers in Chemistry

doi 10.3389/fchem.2025.1627793

323 views

Original Research

Published on 18 Aug 2025

QSPR graph model to explore physicochemical properties of potential antiviral drugs of dengue disease through novel coloring-based topological indices

in Theoretical and Computational Chemistry

C. Yogalakshmi
B. J. Balamurugan

Frontiers in Chemistry

doi 10.3389/fchem.2025.1599715

4,304 views

Original Research

Published on 04 Aug 2025

Multifractal based topological characterization of perovskite crystal and predictive analysis on its physical properties

in Theoretical and Computational Chemistry

K. Yogalakshmi
D. Easwaramoorthy

Frontiers in Chemistry

doi 10.3389/fchem.2025.1639522

1,232 views

Correction

Published on 29 Jul 2025

Correction: Integrative computational approaches identify haptoglobin inhibitors to modulate erythrocyte sedimentation rate in trauma-linked inflammatory and haematological malignancies

in Theoretical and Computational Chemistry

Abdulaziz H. Al Khzem
Shaban Ahmad

Frontiers in Chemistry

doi 10.3389/fchem.2025.1662748

664 views

Original Research

Published on 25 Jul 2025

Theoretical laser cooling feasibility study of ZrH molecule at the fine structure level

in Theoretical and Computational Chemistry

Ghina Chamieh
Lokman Awad
Nayla El-Kork
Mahmoud Korek

Frontiers in Chemistry

doi 10.3389/fchem.2025.1603873

894 views

Original Research

Published on 23 Jul 2025

Decoding JFT: a multifunctional fluorescence probe for sulfite and viscosity insights

in Theoretical and Computational Chemistry

Hua Han
Bin Han
Yongjin Peng
Yuling Liu

Frontiers in Chemistry

doi 10.3389/fchem.2025.1642191

1,285 views

Original Research

Published on 15 Jul 2025

Investigation of the mechanism of Xiaoyin Jiedu Yin in the treatment of psoriasis based on bioinformatics, machine learning

in Theoretical and Computational Chemistry

Ru-Nan Fang
Yang Zhou
Yang Shen
Yuan Sun
Jian-Hong Li

Frontiers in Chemistry

doi 10.3389/fchem.2025.1623449

1,728 views

Review

Published on 08 Jul 2025

Recent advances in AI-based toxicity prediction for drug discovery

in Theoretical and Computational Chemistry

Hyundo Lee
Jisan Kim
Ji-Woon Kim
Yoonji Lee

Frontiers in Chemistry

doi 10.3389/fchem.2025.1632046

3,865 views

Original Research

Published on 03 Jul 2025

Epigallocatechin-3-gallate: a multi-target bioactive molecule derived from green tea against Oropouche virus—a computational approach to host–pathogen network modulation

in Theoretical and Computational Chemistry

Abdullah Al Noman
Pranab Dev Sharma
Umme Fathima Tuz Zohora
Farhana Akter Shifa
Emad M. Abdallah
Bader Y. Alhatlani

Frontiers in Chemistry

doi 10.3389/fchem.2025.1590498

2,045 views

Original Research

Published on 30 Jun 2025

Computational prediction for the formation of amides and thioamides in the gas phase interstellar medium

in Theoretical and Computational Chemistry

Mohamad Akbar Ali
Sorakayala Thripati

Frontiers in Chemistry

doi 10.3389/fchem.2025.1615586

2,133 views

Original Research

Published on 25 Jun 2025

Effects of temperature, pressure, and hydration on the microstructural characteristics and mechanical properties of calcite

in Theoretical and Computational Chemistry

Xiaoyi Zhou
Qiuqi Chen
Xin Tang
Ruiyu He
Zhangping Yan
Junjie Xiong
Yuhang Zhou
Linyan Li

Frontiers in Chemistry

doi 10.3389/fchem.2025.1568585

1,153 views