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 ...
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 ...
Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical equations.
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.
Chemometrics. Chemometrics is the science of extracting information from chemical systems by data-driven means. Chemometrics is inherently interdisciplinary, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry ...
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.
Computational chemistry. Chemistry software. Scientific simulation software. Hidden categories: Template Category TOC via Automatic category TOC on category with 101–200 pages. Automatic category TOC generates standard Category TOC.