翻訳と辞書 Words near each other ・ DML Butler Bridge ・ DMM ・ DMM.com ・ DMMC Institute of Health Sciences ・ DMMDA ・ DMN ・ DMN (group) ・ DMO ・ Dmochy-Glinki ・ Dmochy-Mrozy ・ Dmochy-Rodzonki ・ Dmochy-Rogale ・ Dmochy-Rętki ・ Dmochy-Wochy ・ Dmochy-Wypychy ・ DMol3 ・ Dmosice ・ Dmosin ・ Dmosin Drugi ・ Dmosin Pierwszy ・ Dmowski's Line ・ DMOZ ・ DMP ・ DMP Digital Music Products ・ DMP1 ・ DMPA ・ DMPEA ・ DmpG-like communication domain ・ DMPK ・ DMPL Dictionary Lists mini英和辞書 mini和英辞書 Webster 1913 Latin-English FOLDOC Wikipedia English ウィキペディア

翻訳と辞書　辞書検索 [ 開発暫定版 ] スポンサード リンク DMol3 ： ウィキペディア英語版 DMol3 DMol3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials from first principles. DMol3 can either use gas phase boundary conditions or 3d periodic boundary conditions for solids or simulations of lower-dimensional periodicity. It has also pioneered the use of the conductor-like screening model COSMO Solvation Model for quantum simulations of solvated molecules and recently of wetted surfaces. DMol3 permits geometry optimisation and saddle point search with and without geometry constraints, as well as calculation of a variety of derived properties of the electronic configuration. DMol3 development started in the early eighties with B. Delley then associated with A.J.Freeman and D.E.Ellis at Northwestern University. In 1989 DMol3 appeared as DMol, the first commercial density functional package for industrial use by Biosym Technologies now Accelrys. Delley's 1990 publication was cited more than 3000 times. == See also == * Quantum chemistry computer programs 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「DMol3」の詳細全文を読む スポンサード リンク 翻訳と辞書 : 翻訳のためのインターネットリソース Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.