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ASCEND - open-source equation-based modelling environment. Cantera - chemical kinetics package. Celestia - a 3D astronomy program. CP2K - Open-source ab-initio molecular dynamics program. DWSIM - an open-source CAPE-OPEN compliant chemical process simulator. EFDC Explorer - open-source for processing of the Environmental Fluid Dynamics Code (EFDC).
ChemDraw is a molecule editor first developed in 1985 by Selena "Sally" Evans, her husband David A. Evans, and Stewart Rubenstein [1] [2] (later by the cheminformatics company CambridgeSoft).
Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. [3] It serves as a chemical expert system, widely used in fields such as cheminformatics, molecular modelling, and computational chemistry. Open Babel provides both a comprehensive library and command-line ...
A typeset mathematical expression. A formula editor is a computer program that is used to typeset mathematical formulas and mathematical expressions.. Formula editors typically serve two purposes:
It uses atomic orbitals as a basis set, allowing unlimited multiple-zeta and angular momenta, polarization, and off-site orbitals. The radial shape of every orbital is numerical, and any shape can be used and provided by the user, with the only condition that it has to be of finite support, i.e., it has to be strictly zero beyond a user ...
The mortar and pestle, already used for thousands of years, is a standard tool even in modern laboratories. More modern solutions are based on blender type instruments, bead mills , ultrasonic treatment (also sonication ), rotor-stator mechanical, high pressure, and many other physical forces.
A notable molecule editor is a computer program for creating and modifying representations of chemical structures.. Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively.
The Tinker package is based on several related codes: (a) the canonical Tinker, version 8, (b) the Tinker9 package as a direct extension of canonical Tinker to GPU systems, (c) the Tinker-HP package for massively parallel MPI applications on hybrid CPU and GPU-based systems, (d) Tinker-FFE for visualization of Tinker calculations via a Java-based graphical interface, and (e) the Tinker-OpenMM ...