Results 11 to 20 of about 3,834,390 (358)
Computing in Science & Engineering, 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
Truhlar, Donald G., McKoy, Vincent
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Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry. [PDF]
Front Chem, 2021 The rapid development of modern computational chemistry has led to a growing need to understand the microscopic mechanisms determining the properties of molecular and solid materials at an atomic level.
Hu W, Chen M.
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Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art. [PDF]
Polymers (Basel), 2021 In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic ...
Edeleva M +3 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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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. [PDF]
J Chem Phys, 2021 Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single ...
Smith DGA +47 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.
N. Kaltsoyannis
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Computational Chemistry for Kids
CHIMIA, 2000 This article aims to show that computational chemistry is not exclusively restricted to molecular energy and structure calculations but also includes chemical process control and reaction simulation.
Olivier Naef
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BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology [PDF]
Nucleic Acids Res., 2015 BindingDB, www.bindingdb.org, is a publicly accessible database of experimental protein-small molecule interaction data. Its collection of over a million data entries derives primarily from scientific articles and, increasingly, US patents.
M. Gilson +5 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 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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