Frontiers | Theoretical and Computational Chemistry Editor's Pick 2024

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

388 views

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

600 views

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

752 views

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

3,439 views

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

1,580 views
2 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

2,475 views

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

4,615 views
9 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

7,276 views
30 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

1,644 views
1 citation

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

2,567 views
4 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

3,172 views
3 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

1,340 views
4 citations

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Articles

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

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

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

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

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

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

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

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

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

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

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

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

Frontiers in Chemistry

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