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Computational Chemistry Column: Computers in Chemistry Teaching
CHIMIA, 1991 J. Weber, H. Huber, H. P. Weber
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Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems [PDF]
Chemical Reviews, 2021 John A Keith +2 more
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iScience, 2023 Summary: The interest for heterometallic lanthanide-d or-p metal (Ln-M) complexes is growing because of a potential cooperative or synergistic effect related to the proximity of two different metals in the same molecular architecture affording special ...
Luca Bellucci +8 more
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Teaching Computational Chemistry Using Computers
CHIMIA, 1995 Jacques Weber, Pierre-Yves Morgantini
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Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts
iScience, 2021 Summary: New photocatalysts are traditionally identified through trial-and-error methods. Machine learning has shown considerable promise for improving the efficiency of photocatalyst discovery from a large potential pool. Here, we describe a multi-step,
Haoxin Mai +6 more
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Transuranic Computational Chemistry
Chemistry – A European Journal, 2017 AbstractRecent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems.
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Computational Chemistry at Novartis
CHIMIA, 2005 Computational approaches have become an integral part of modern drug discovery and medicinal chemistry. These approaches can be roughly classified into data/information mining (or filtering) and modelling/simulation methods. Taken together, they
Richard Lewis +6 more
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Theoretical and Computational Chemistry
CHIMIA, 2010 Computer-based and theoretical approaches to chemical problems can provide atomistic understanding of complex processes at the molecular level.
Markus Meuwly
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Education Sciences, 2023 The use of technology in education has experienced significant growth in recent years. In this regard, computational chemistry is considered a dynamic element due to the constant advances in computational methods in chemistry, making it an emerging ...
José Hernández-Ramos +2 more
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