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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 a reduction in cost for academic users and a site license.
Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. [1] It is commercial software marketed by the company Schrödinger . The program was originated in research groups of Richard Friesner and William Goddard and was initially called PS-GVB (referring to the so-called ...
Boys is best known for the introduction of Gaussian orbitals into ab initio quantum chemistry. [ 8 ] [ 9 ] Almost all basis sets used in computational chemistry now employ these orbitals. [ 10 ] Frank Boys was also one of the first scientists to use digital computers for calculations on polyatomic molecules.
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 background is described by Parr. [4]
Bhabani Prasad Mandal, FANSc [1] is an Indian theoretical physicist and distinguished professor at the Banaras Hindu University. He has done notable work in Quantum Field theory , Generalized BRST Transformations, RG Technique, Non-Hermitian Quantum Field theories.
Quantum lambda calculi are extensions of the classical lambda calculus introduced by Alonzo Church and Stephen Cole Kleene in the 1930s. The purpose of quantum lambda calculi is to extend quantum programming languages with a theory of higher-order functions. The first attempt to define a quantum lambda calculus was made by Philip Maymin in 1996 ...
Quantum chemistry, a branch of theoretical chemistry, deals with the application of quantum mechanics to questions in chemistry Wikimedia Commons has media related to Quantum chemistry . Contents
In quantum mechanics a free particle has as state function a plane wave function, which is a non-square-integrable function of well-defined momentum. The kinetic energy of this particle can take any positive value. The position of the COM is uniformly probable everywhere, in agreement with the Heisenberg uncertainty principle.