- semiempirical methods
- Макаров: полуэмпирические методы
Универсальный англо-русский словарь. Академик.ру. 2011.
semiempirical methods
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Ab initio quantum chemistry methods — are computational chemistry methods based on quantum chemistry.[1] The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.[2][3] The… … Wikipedia
SAM1 — SAM1, or Semiempirical ab initio Model 1 , is a semiempirical quantum chemistry method for computing molecular properties. It is an implementation the general Neglect of Differential Diatomic Overlap (NDDO) integral approximation, and is… … Wikipedia
PM3 (chemistry) — PM3, or Parameterized Model number 3, is a semi empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. The PM3 … Wikipedia
NDDO — stands for neglect of diatomic differential overlap. The formalism was first introduced by John Pople and it is now the basis of most successful semiempirical methods. While INDO added all one centre two electron integrals to the CNDO/2 formalism … Wikipedia
Theoretical chemistry — involves the use of physics to explain or predict chemical phenomena. In recent years, it has consisted primarily of quantum chemistry, i.e., the application of quantum mechanics to problems in chemistry. Theoretical chemistry may be broadly… … Wikipedia
Outline of chemistry — The following outline is provided as an overview of and topical guide to chemistry: Chemistry – science of atomic matter (matter that is composed of chemical elements), especially its chemical reactions, but also including its properties,… … Wikipedia
AMPAC — is a general purpose semiempirical quantum chemistry program. It is marketed by Semichem, Inc. [ Computational Chemistry , David Young, Wiley Interscience, 2001. Appendix A. A.3.1 pg 341, AMPAC ] and was developed originally by Michael Dewar and… … Wikipedia
Topic outline of chemistry — For a more comprehensive list, see the List of chemistry topics. Chemistry is the science of matter at the atomic to molecular scale, dealing primarily with collections of atoms, such as molecules, crystals, and metals. Chemistry deals with the… … Wikipedia
Docking Server — Infobox Software name = Docking Server developer = Virtua Drug Ltd latest release version = 1.0 latest release date = June 26, 2008 operating system = web operating system genre = Molecular modelling website = [http://www.dockingserver.com/… … Wikipedia
PQS (chemical) — PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay s group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is… … Wikipedia
SINDO — SINDO, or actually SINDO1, is one of many semi empirical quantum chemistry methods. It stands for symmetric orthogonalised INDO and was developed by K. Jug and coworkers. [ D. N. Nanda and K. Jug, , Theoretica Chimica Acta, 57, 95, (1980) ] [ K.… … Wikipedia
