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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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Computational Chemistry Column: Computers in Chemistry Teaching
CHIMIA, 1991 J. Weber, H. Huber, H. P. Weber
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Parallel Computing, 2000 Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to
Donald G. Truhlar, B. Vincent McKoy
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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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Deep learning for computational chemistry [PDF]
Journal of Computational Chemistry, 2017 The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks.
Garrett B. Goh +2 more
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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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Computational Chemistry on Quantum Computers
CoRR, 2019 The purpose of this experiment was to use the known analytical techniques to study the creation, simulation, and measurements of molecular Hamiltonians. The techniques used consisted of the Linear Combination of Atomic Orbitals (LCAO), the Linear Combination of Unitaries (LCU), and the Phase Estimation Algorithm (PEA).
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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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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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