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

325 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

1,507 views
2 citations

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

4,330 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

6,841 views
29 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

2,513 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

3,052 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

1,306 views
4 citations

ORIGINAL RESEARCH

Published on 24 Jan 2023

Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin

Maciej Spiegel
Giada Ciardullo
Tiziana Marino
Nino Russo

doi 10.3389/fchem.2023.1122880

1,800 views
7 citations

ORIGINAL RESEARCH

Published on 09 Jan 2023

Assessment of host–guest molecular encapsulation of eugenol using β-cyclodextrin

Camila Auad Beltrão de Freitas
Clauber Henrique Souza Costa
Kauê Santana da Costa
Simone Patrícia Aranha da Paz
José Rogério A. Silva
Cláudio Nahum Alves
Jerônimo Lameira

doi 10.3389/fchem.2022.1061624

2,760 views
6 citations

ORIGINAL RESEARCH

Published on 09 Jan 2023

Study on the molecular mechanism of anti-liver cancer effect of Evodiae fructus by network pharmacology and QSAR model

Peng-Yu Chen
Lin-Tao Han

doi 10.3389/fchem.2022.1060500

2,865 views
8 citations

ORIGINAL RESEARCH

Published on 09 Jan 2023

Thiophene and diaminobenzo- (1,2,5-thiadiazol)- based DAD-type near-infrared fluorescent probe for nitric oxide: A theoretical research

X. Y. Lin
S. H. Sun
Y. T. Liu
Q. Q. Shi
J. J. Lv
Y. J. Peng

doi 10.3389/fchem.2022.990979

1,490 views
5 citations

ORIGINAL RESEARCH

Published on 04 Jan 2023

Expected value of first Zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network

Zahid Raza
Shehnaz Akhter
Yilun Shang

doi 10.3389/fchem.2022.1067874

2,205 views
23 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

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

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

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

Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin

Assessment of host–guest molecular encapsulation of eugenol using β-cyclodextrin

Study on the molecular mechanism of anti-liver cancer effect of Evodiae fructus by network pharmacology and QSAR model

Thiophene and diaminobenzo- (1,2,5-thiadiazol)- based DAD-type near-infrared fluorescent probe for nitric oxide: A theoretical research

Expected value of first Zagreb connection index in random cyclooctatetraene chain, random polyphenyls chain, and random chain network

Frontiers in Chemistry

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