Results 1 to 10 of about 207,185 (115)
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** [PDF]
Angewandte Chemie - International Edition, 2022 Markus Bursch +2 more
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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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Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids—An Overview [PDF]
MoleculesChujie Li +2 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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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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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. Examples ranging from rates of ligand-binding reactions in proteins to structural and energetic investigations of diastereomers relevant to organo-catalysis are discussed in the following.
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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 for Chemistry Educators
The Journal of Computational Science Education, 2010 In this paper we describe an ongoing project where the goal is to develop competence and confidence among chemistry faculty so they are able to utilize computational chemistry as an effective teaching tool. Advances in hardware and software have made research-grade tools readily available to the academic community.
Shawn C. Sendlinger, Clyde R. Metz
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Computational Chemistry in Asia [PDF]
Journal of Chemical Information and Modeling, 2021 Guo-Wei Wei 0001 +3 more
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Digichem: Computational Chemistry For Everyone
Digital DiscoveryWe describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline, including large-scale batch submission of calculations, analysis and results parsing, the generation of 3D density plots and 2D graphs of calculation data, storage and retrieval of
Oliver S. Lee +2 more
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