Search results
Results From The WOW.Com Content Network
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 3 ]
Gaussian / ˈɡaʊsiən / is a general purpose computational chemistry software package initially released in 1970 by John Pople [ 1][ 2] and his research group at Carnegie Mellon University as Gaussian 70. [ 3] It has been continuously updated since then. [ 4] The name originates from Pople's use of Gaussian orbitals to speed up molecular ...
Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called " in silico " techniques—in application to a range of descriptive and prescriptive problems in the field of chemistry, including in its applications to biology and related molecular fields.
Spartan (chemistry software) Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3 (MP2) [6] and T1. [7]
List of cheminformatics toolkits. Cheminformatics toolkits are notable software development kits that allow cheminformaticians to develop custom computer applications for use in virtual screening, chemical database mining, and structure-activity studies. [1] [2] Toolkits are often used for experimentation with new methodologies.
Category. v. t. e. This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management ...
List of quantum chemistry and solid-state physics software. Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical ...
Comparison of software for molecular mechanics modeling. This is a list of computer programs that are predominantly used for molecular mechanics calculations. GPU – GPU accelerated. I – Has interface. Imp – Implicit water. MC – Monte Carlo. MD – Molecular dynamics. Min – Optimization. QM – Quantum mechanics.