Theoretical and Computational Chemistry Editor's Pick 2024

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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

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

doi 10.3389/fchem.2024.1450106

3,280 views
1 citation

REVIEW

Published on 11 Oct 2024

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

Ming Sheng
Suqin Wang
Hui Zhu
Zhuang Liu
Guangtao Zhou

doi 10.3389/fchem.2024.1468434

2,450 views
6 citations

ORIGINAL RESEARCH

Published on 01 Aug 2024

Pressure induced mechanical, elastic, and optoelectronic characteristics of Cd0.75Zn0.25Se alloy

Muhammad Aamir Iqbal
Saher Javeed
Sunila Bakhsh
Iván D. Arellano-Ramírez
Muhammad Khalid
Kareem Morsy
Ali A. Shati
Jeong Ryeol Choi

doi 10.3389/fchem.2024.1405315

1,348 views
2 citations

ORIGINAL RESEARCH

Published on 03 Apr 2024

Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an in vitro study

Sergei Evteev
Yan Ivanenkov
Ivan Semenov
Maxim Malkov
Olga Mazaleva
Artem Bodunov
Dmitry Bezrukov
Denis Sidorenko
Victor Terentiev
4 more
Alex Zhavoronkov

doi 10.3389/fchem.2024.1382512

5,335 views
3 citations

ORIGINAL RESEARCH

Published on 10 Nov 2023

When do tripdoublet states fluoresce? A theoretical study of copper(II) porphyrin

Xingwen Wang
Chenyu Wu
Zikuan Wang
Wenjian Liu

doi 10.3389/fchem.2023.1259016

2,838 views
4 citations

ORIGINAL RESEARCH

Published on 29 Sep 2023

Albertson (Alb) spectral radii and Albertson (Alb) energies of graph operation

Muhammad Mobeen Munir
Urwah Tul Wusqa

doi 10.3389/fchem.2023.1267291

3,588 views
1 citation

ORIGINAL RESEARCH

Published on 09 May 2023

Analysis of aptamer-target binding and molecular mechanisms by thermofluorimetric analysis and molecular dynamics simulation

Hong-Li Zhang
Cong Lv
Zi-Hua Li
Song Jiang
Dan Cai
Shao-Song Liu
Ting Wang
Kun-He Zhang

doi 10.3389/fchem.2023.1144347

7,950 views
29 citations

ORIGINAL RESEARCH

Published on 13 Apr 2023

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches

Imad Ahmad
Aleksey E. Kuznetsov
Abdul Saboor Pirzada
Khalaf F. Alsharif
Maria Daglia
Haroon Khan

doi 10.3389/fchem.2023.1145974

13,432 views
79 citations

ORIGINAL RESEARCH

Published on 10 Mar 2023

Engineering the catalytic properties of CeO2 catalyst in HCl-assisted propane dehydrogenation by effective doping: A first-principles-based microkinetic simulation

Faheem Jan
Min Yang
Nuodan Zhou
XiaoYing Sun
Bo Li

doi 10.3389/fchem.2023.1133865

2,337 views
4 citations

ORIGINAL RESEARCH

Published on 03 Mar 2023

PVD growth of spiral pyramid-shaped WS2 on SiO2/Si driven by screw dislocations

Yassine Madoune
DingBang Yang
Yameen Ahmed
Mansour M. Al-Makeen
Han Huang

doi 10.3389/fchem.2023.1132567

3,858 views
8 citations

ORIGINAL RESEARCH

Published on 16 Feb 2023

The location of the chemical bond. Application of long covalent bond theory to the structure of silica

Stephen A. Miller

doi 10.3389/fchem.2023.1123322

4,927 views
7 citations

ORIGINAL RESEARCH

Published on 16 Feb 2023

Structural and electronic properties of H2, CO, CH4, NO, and NH3 adsorbed onto Al12Si12 nanocages using density functional theory

Liu-Kun Li
Yan-Qiu Ma
Kang-Ning Li
Wen-Li Xie
Bin Huang

doi 10.3389/fchem.2023.1143951

2,236 views
8 citations

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