Molecules | Highly Cited Papers Published in 2024–2025 in the “Computational and Theoretical Chemistry” Section
As Molecules (ISSN 1420-3049) is an open access journal, you have free and unlimited access to the full text of all articles. We welcome you to read the following highly cited papers published in 2024 and 2025 in the Section “Computational and Theoretical Chemistry”, covering density functional theory (DFT) calculations, molecular dynamics simulations, molecular electron density theory (MEDT), machine learning and QSAR/QSPR, molecular docking and drug design, pKa prediction, reaction mechanism studies, photophysical property calculations, and AI-driven molecular design:
1. “Structure Revision of Formyl Phloroglucinol Meroterpenoids: A Unified Approach Using NMR Fingerprinting and DFT NMR and ECD Analyses”
by Darren C. Holland and Anthony R. Carroll
Molecules 2024, 29(3), 594; https://doi.org/10.3390/molecules29030594
Available online: http://www.mdpi.com/1420-3049/29/3/594
2. “The Formation of σ-Hole Bonds: A Physical Interpretation”
by Jane S. Murray
Molecules 2024, 29(3), 600; https://doi.org/10.3390/molecules29030600
Available online: http://www.mdpi.com/1420-3049/29/3/600
3. “Density Functional Theory Studies on the Chemical Reactivity of Allyl Mercaptan and Its Derivatives”
by Marcin Molski
Molecules 2024, 29(3), 668; https://doi.org/10.3390/molecules29030668
Available online: http://www.mdpi.com/1420-3049/29/3/668
4. “A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics”
by Mostafa Fathalian, Eligiusz Postek, Masoud Tahani and Tomasz Sadowski
Molecules 2024, 29(5), 1165; https://doi.org/10.3390/molecules29051165
Available online: http://www.mdpi.com/1420-3049/29/5/1165
5. “Selectivity Studies and Free Energy Calculations of AKT Inhibitors”
by Haizhen A. Zhong and David T. Goodwin
Molecules 2024, 29(6), 1233; https://doi.org/10.3390/molecules29061233
Available online: http://www.mdpi.com/1420-3049/29/6/1233
6. “Towards the “Eldorado” of pKa Determination: A Reliable and Rapid DFT Model”
by Silvia Pezzola, Mariano Venanzi, Pierluca Galloni, Valeria Conte and Federica Sabuzi
Molecules 2024, 29(6), 1255; https://doi.org/10.3390/molecules29061255
Available online: http://www.mdpi.com/1420-3049/29/6/1255
7. “DFT Studies of the Activity and Reactivity of Limonene in Comparison with Selected Monoterpenes”
by Katarzyna Rydel-Ciszek
Molecules 2024, 29(7), 1579; https://doi.org/10.3390/molecules29071579
Available online: http://www.mdpi.com/1420-3049/29/7/1579
8. “Revealing the Critical Role of Global Electron Density Transfer in the Reaction Rate of Polar Organic Reactions within Molecular Electron Density Theory”
by Luis R. Domingo and Mar Ríos-Gutiérrez
Molecules 2024, 29(8), 1870; https://doi.org/10.3390/molecules29081870
Available online: http://www.mdpi.com/1420-3049/29/8/1870
9. “A Review of Machine Learning and QSAR/QSPR Predictions for Complexes of Organic Molecules with Cyclodextrins”
by Dariusz Boczar and Katarzyna Michalska
Molecules 2024, 29(13), 3159; https://doi.org/10.3390/molecules29133159
Available online: http://www.mdpi.com/1420-3049/29/13/3159
10. “Revolutionizing Molecular Design for Innovative Therapeutic Applications through Artificial Intelligence”
by Ahrum Son, Jongham Park, Woojin Kim, Yoonki Yoon, Sangwoon Lee, Yongho Park and Hyunsoo Kim
Molecules 2024, 29(19), 4626; https://doi.org/10.3390/molecules29194626
Available online: http://www.mdpi.com/1420-3049/29/19/4626
11. “A New Insight into the Molecular Mechanism of the Reaction between 2-Methoxyfuran and Ethyl (Z)-3-phenyl-2-nitroprop-2-enoate: A Molecular Electron Density Theory (MEDT) Computational Study”
by Mikołaj Sadowski, Ewa Dresler, Aneta Wróblewska and Radomir Jasiński
Molecules 2024, 29(20), 4876; https://doi.org/10.3390/molecules29204876
Available online: http://www.mdpi.com/1420-3049/29/20/4876
12. “Potassium and Boron Co-Doping of g-C3N4 Tuned CO2 Reduction Mechanism for Enhanced Photocatalytic Performance: A First-Principles Investigation”
by Gang Fu, Wenqing Zhen, Hongyi Wang, Xin Zhou, Li Yang and Jiaxu Zhang
Molecules 2024, 29(22), 5339; https://doi.org/10.3390/molecules29225339
Available online: http://www.mdpi.com/1420-3049/29/22/5339
13. “Uses of Molecular Docking Simulations in Elucidating Synergistic, Additive, and/or Multi-Target (SAM) Effects of Herbal Medicines”
by Sean P. Rigby
Molecules 2024, 29(22), 5406; https://doi.org/10.3390/molecules29225406
Available online: http://www.mdpi.com/1420-3049/29/22/5406
14. “Unlocking Antimicrobial Peptides: In Silico Proteolysis and Artificial Intelligence-Driven Discovery from Cnidarian Omics”
by Ricardo Alexandre Barroso, Guillermin Agüero-Chapin, Rita Sousa, Yovani Marrero-Ponce and Agostinho Antunes
Molecules 2025, 30(3), 550; https://doi.org/10.3390/molecules30030550
Available online: http://www.mdpi.com/1420-3049/30/3/550
15. “Improving the Long-Range Intramolecular Proton Transfer—Further Molecular Design of the Successful Molecular Switch 8-(Benzo[d]thiazol-2-yl)quinolin-7-ol (HQBT)”
by Daniela Nedeltcheva-Antonova and Liudmil Antonov
Molecules 2025, 30(9), 1935; https://doi.org/10.3390/molecules30091935
Available online: http://www.mdpi.com/1420-3049/30/9/1935
16. “Pairwise Performance Comparison of Docking Scoring Functions: Computational Approach Using InterCriteria Analysis”
by Maria Angelova, Petko Alov, Ivanka Tsakovska, Dessislava Jereva, Iglika Lessigiarska, Krassimir Atanassov, Ilza Pajeva and Tania Pencheva
Molecules 2025, 30(13), 2777; https://doi.org/10.3390/molecules30132777
Available online: http://www.mdpi.com/1420-3049/30/13/2777
17. “Integrating Graph Convolution and Attention Mechanism for Kinase Inhibition Prediction”
by Hamza Zahid, Kil To Chong and Hilal Tayara
Molecules 2025, 30(13), 2871; https://doi.org/10.3390/molecules30132871
Available online: http://www.mdpi.com/1420-3049/30/13/2871
18. “Photophysical Properties of 1,3-Diphenylisobenzofuran as a Sensitizer and Its Reaction with O2”
by Ștefan Stan, João P. Prates Ramalho, Alexandru Holca and Vasile Chiș
Molecules 2025, 30(14), 3021; https://doi.org/10.3390/molecules30143021
Available online: http://www.mdpi.com/1420-3049/30/14/3021