Results 241 to 250 of about 4,096,407 (285)
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Computing chemistry on the web
Drug Discovery Today, 2005The development of on-line software tools is changing the way we traditionally perform our analysis in drug design, but will chemoinformatics be forever behind bioinformatics in this development?
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Symbolic computation and chemistry
1985A survey of symbolic computation in chemistry is presented, emphasizing the impact on chemical information systems (storage and retrieval of chemical constitutional graphs), the enumeration and structural representation of chemical isomers.
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, 2013 ”How can computers help with chemistry?” The purpose of this course is to introduce computer science from a chemist's perspective. The course begins with an introduction to the basic use of computers for data search and molecular structure and ...
IRLE, Stephan
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Computational Organic Chemistry
ChemInform, 2003AbstractFor Abstract see ChemInform Abstract in Full Text.
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Computational chemistry for all
Nature Computational Science, 2022Kaitlin McCardle, Jie Pan 0002
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Computational Chemistry Studies of LIGNOLs
2013The forest industries are developing new innovative products in addition to the traditional bulk products. A promising raw material for added-value products consists of lignans that are extracted in chemical pulping from residual knots. The anticarcinogenic and antioxidative lignan hydroxymatairesinol (HMR) is found in large amounts in the knots of ...
Thomas Sandberg +2 more
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Computers in the World of Chemistry
1982Publisher Summary Chemistry is an experimental science, based on the laws of physics and using the language of mathematics augmented by graphics. It addresses to the properties of materials, including those important to the life process from an atomic and molecular perspective. This chapter describes a set of five complementary areas—namely, chemical
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Computing in Science & Engineering, 2003
William L. Hase, Gustavo E. Scuseria
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William L. Hase, Gustavo E. Scuseria
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Physics Today, 2008
Although exact descriptions of the quantum mechanics of molecules are computationally intractable, chemists and physicists have devised approximations that are efficient enough to be practical and accurate enough to be useful.
Martin Head-Gordon, Emilio Artacho
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Although exact descriptions of the quantum mechanics of molecules are computationally intractable, chemists and physicists have devised approximations that are efficient enough to be practical and accurate enough to be useful.
Martin Head-Gordon, Emilio Artacho
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2008
Abstract This chapter first discusses the difference between semi-empirical and ab initio methods, then devotes most of the remaining pages to ab initio calculations. Each ab initio calculation is defined by two ‘parameters’: the basis set employed and the level of electron correlation adopted.
Wai-Kee Li +2 more
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Abstract This chapter first discusses the difference between semi-empirical and ab initio methods, then devotes most of the remaining pages to ab initio calculations. Each ab initio calculation is defined by two ‘parameters’: the basis set employed and the level of electron correlation adopted.
Wai-Kee Li +2 more
openaire +1 more source