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Wiley Interdisciplinary Reviews-Computational Molecular Science

IF27
Papers14
Citations
Journal Papers 14
Publication Date
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Mixed Quantum–Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-07-27
delete0
deleteOAAI
deleteRafael S. Mattos; Mario Barbatti
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RINRUS: A Toolkit for the Construction of Reproducible and Reliable QM-Cluster Models of Enzyme Active Sites
deleteWiley Interdisciplinary Reviews-Computational Molecular Science
IF27
delete2026-07-27
delete0
PREAI
deleteDominique A. Wappett; Qianyi Cheng; Thomas J. Summers; Taylor J. Santaloci; Donatus A. Agbaglo; Tejaskumar A. Suhagia; Manuel Palma Banos; Nathan J. DeYonker
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From Collinear to Noncollinear Spin Density Functionals: The Multicollinear Approach
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-12-28
delete0
PREAI
deleteWang, Tai; Pu, Zhichen; Li, Hao; Sun, Qiming; Gao, Yi Qin; Xiao, Yunlong
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Accelerating Covalent Drug Discovery: Recent Advances in Covalent Docking Tools
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-12-19
delete0
PREAI
deleteLi, Shi; Du, Hongyan; Zhang, Hui; Zhang, Xujun; Ye, Yuanyi; Shen, Chao; Hou, Tingjun; Pan, Peichen
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Fragme∧t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-12-01
delete0
deleteOAAI
deleteBroderick, Dustin R.; Bowling, Paige E.; Brandt, Chance; Childress, Sigrun; Shockey, Joshua; Higley, Jonah; Dickerson, Haden; Ahmed, Syed Sharique; Herbert, John M.
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Coarse-Grained Modeling of Electrostatic Interactions in Chromatin
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-11-25
delete0
PREAI
deleteKorolev, Nikolay; Sun, Tiedong; Lyubartsev, Alexander P.; Nordenskiold, Lars
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Principal Component Analysis of Molecular Dynamic Trajectories: Concepts, Tools, and Applications
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-11-24
delete0
deleteOAAI
deleteRoccatano, Danilo
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From Feature-Based Chemical Similarity to Chemical Language Models-A Paradigm Shift in Computer-Aided Molecular Design and Property Predictions
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-11-12
delete0
deleteOAAI
deleteBanerjee, Arkaprava; Kar, Supratik; Roy, Kunal; Patlewicz, Grace; Shah, Imran; Karamertzanis, Panagiotis G.; Gini, Giuseppina; Benfenati, Emilio
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Explainable Artificial Intelligence in Drug Discovery: Bridging Predictive Power and Mechanistic Insight
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-27
delete3
deleteOAAI
deleteLavecchia, Antonio
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Predictive Approaches for 3D-Printing: Methods and Approaches for Polymeric Materials
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-25
delete1
deleteOAAI
deleteCooley, Isabel; Wang, Weiling; Kozyrev, Vladimir; Wildman, Ricky D.; Johnston, Blair F.; Croft, Anna K.
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Multistate Density Functional Theory: Theory, Methods, and Applications
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-18
delete1
deleteOAAI
deleteLu, Yangyi; Gao, Jiali
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Large Language Models for Heterogeneous Catalysis
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-18
delete0
PREAI
deleteYao, Yiwen; Zhu, Jinbo; Liu, Yan; Ren, Guanpeng; Li, Xiao-Yan; Ou, Pengfei
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Automating Data Extraction From Scientific Literature and General PDF Files Using Large Language Models and KNIME: An Application in Toxicology
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-18
delete0
PREAI
deleteMoreira-Filho, Jose Teofilo; Ranganath, Dhruv; Tieghi, Ricardo S.; Patton, Robert; Sutherland, Vicki; Schmitt, Charles; Rooney, Andrew A.; Fostel, Jennifer; Walker, Vickie R.; Saddler, Trey; Reif, David; Mansouri, Kamel; Kleinstreuer, Nicole
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Computation of Protein Thermostability and Epistasis
deleteWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
delete2025-09-18
delete1
PREAI
deletePeccati, Francesca; Segovia, Cristina M.; Nunez-Franco, Reyes; Jimenez-Oses, Gonzalo
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