semiempirical
31Per-Olov Löwdin — Infobox Scientist name = Per Olov Löwdin |300px image width = 200px caption = Photograph of Per Olov Löwdin. birth date = birth date|1916|10|28|mf=y birth place = Uppsala, Sweden death date = death date and age|2000|10|6|1916|10|28|mf=y death… …
32Isotopes of technetium — Technetium (Tc) is one of the two elements in the first 82 that have no stable isotopes (in fact, it is the lowest numbered element that is exclusively radioactive); the other such element is promethium. [ LANL Periodic Table , Technetium… …
33PQS (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… …
34SINDO — 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.… …
35Clemens C. J. Roothaan — Clemens C.J. Roothaan was born in 1918 in Nijmegen, the Netherlands. He enrolled TU Delft in 1935 to study electrical engineering. During World War II he was first detained as a prisoner of war camp, later he was sent for a year to a… …
36Kendall Houk — Infobox Scientist name = Kendall Newcomb Houk image size = 140px caption = birth date = birth date|1943|2|27 birth place = Nashville, Tennessee, United States residence = nationality = death date = death place = field = Chemistry work institution …
37Ab 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… …
38Henry Rzepa — Henry S. Rzepa is a contemporary computational organic chemist. He was born in London in 1950, was educated at Wandsworth Comprehensive School, and then entered the chemistry department at Imperial College London where he graduated in 1971.… …
39COSMO Solvation Model — COSMO is the abbreviation for Conductor like Screening Model , a calculation method for determining the electrostatic interaction of a molecule with a solvent.In COSMO the solvent is treated as a continuum with a permittivity varepsilon, and… …
40Calcium hexaboride — Chembox new ImageFile = ImageSize = IUPACName = Calcium hexaboride OtherNames = Calcium boride Section1 = Chembox Identifiers CASNo = 12007 99 7 PubChem = SMILES = Section2 = Chembox Properties Formula = CaB6 MolarMass = 104.94 g/mol Appearance …
