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Mixtures Recomposition by Neural Nets: A Multidisciplinary Overview | Journal of Chemical Information and Modeling
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Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules | Journal of Chemical Theory and Computation
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Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers | Journal of Chemical Theory and Computation
Computational Methods in Heterogeneous Catalysis | Chemical Reviews
Electrochemical Activation of CO2 through Atomic Ordering Transformations of AuCu Nanoparticles | Journal of the American Chemical Society
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Registry-Dependent Peeling of Layered Material Interfaces: The Case of Graphene Nanoribbons on Hexagonal Boron Nitride | ACS Applied Materials & Interfaces
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules | Journal of Chemical Theory and Computation
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Anatomy in the metaverse: Exploring student technology acceptance through the UTAUT2 model - Kalınkara - Anatomical Sciences Education - Wiley Online Library
Utilizing Wyckoff Sites to Construct Machine-Learning-Driven Interatomic Potentials for Crystalline Materials: A Case Study on α-Alumina | The Journal of Physical Chemistry C
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water | Journal of the American Chemical Society
σ-Antiaromaticity in Cyclobutane, Cubane, and Other Molecules with Saturated Four-Membered Rings | Organic Letters
Modulating Charges of Dual Sites in Multivariate Metal–Organic Frameworks for Boosting Selective Aerobic Epoxidation of Alkenes | Journal of the American Chemical Society
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Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water | Journal of the American Chemical Society
OntoPESScan: An Ontology for Potential Energy Surface Scans | ACS Omega
Electrochemical Activation of CO2 through Atomic Ordering Transformations of AuCu Nanoparticles | Journal of the American Chemical Society
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Computational Methods in Heterogeneous Catalysis | Chemical Reviews
Mixtures Recomposition by Neural Nets: A Multidisciplinary Overview | Journal of Chemical Information and Modeling
