computational chemistry


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computational chemistry

[‚käm·pyə′tā·shən·əl ′kem·ə·strē]
(chemistry)
The use of calculations to predict molecular structure, properties, and reactions.
References in periodicals archive ?
in computational chemistry from the University of Barcelona, Spain, Kozlov completed a postdoctoral fellowship there and then joined KAUST.
Edgar Jacoby, Senior Principal Scientist Computational Chemistry, Janssen
Computational chemistry describes the use of computer modeling and simulation - including ab Initio approaches based on quantum chemistry, and empirical approaches - to study the structures and properties of molecules and materials.
They explained that computational chemistry that was the subject matter of the seminar, is a branch of chemistry that uses computer simulation to assist in solving chemical problems.
Quantum computational chemistry is an inherently multidisciplinary field of study that transcends the traditional barriers separating chemistry, biology, physics and mathematics [8].
The company's solutions include PowerWulf clusters, which provide turn-key and high performance computing solutions in various areas, such as bioinformatics, computational fluid dynamics, computational chemistry, physics/astrophysics, and weather modeling.
27th Canadian Symposium on Theoretical and Computational Chemistry
SGI (NASDAQ: SGI) said that the IT4Innovations National Supercomputing Center in the Czech Republic selected an SGI supercomputer to advance research in a variety of fields including nanotechnology, computational chemistry, hydrology, engineering, material science and drug development.
Silicon Graphics International Corp (SGI) (Nasdaq:SGI), a provider of high performance solutions for compute, data analytics and data management, announced on Tuesday that the IT4Innovations National Supercomputing Centre in the Czech Republic has selected an SGI supercomputer to advance research in a variety of fields including nanotechnology, computational chemistry, hydrology, engineering, material science and drug development.
Cloud Pharmaceuticals is using a highly parallel, quantum mechanics/molecular mechanics (QM/MM) computational chemistry algorithm and bioinformatics tools to increase the accuracy of the algorithms used in drug discovery.
The last two contributions offer theoretical probes of the phenomenon through computational chemistry and estimation of small-molecule photophysical parameters.
Henry Rzepa, professor of computational chemistry at Imperial and one of the university scientists pioneering the Figshare service, said: "Reproducibility, or the ability to repeat the outcome of your experiments, is a cornerstone in science.

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