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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 ...
The prothrombin time ratio is the ratio of a subject's measured prothrombin time (in seconds) to the normal laboratory reference PT. The PT ratio varies depending on the specific reagents used, and has been replaced by the INR. [3] Elevated INR may be useful as a rapid and inexpensive diagnostic of infection in people with COVID-19. [4]
Pt(NO 3) 4 → PtO 2 + 4 NO 2 + O 2. The resulting brown cake is washed with water to free it from nitrates. The catalyst can either be used as is or dried and stored in a desiccator for later use. Platinum can be recovered from spent catalyst by conversion to ammonium chloroplatinate using aqua regia followed by ammonia.
The GROMACS file format family was created for use with the molecular simulation software package GROMACS. It closely resembles the PDB format but was designed for storing output from molecular dynamics simulations, so it allows for additional numerical precision and optionally retains information about particle velocity as well as position at ...
MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. [1] It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors.
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia).Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and density functional theory.
Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License. [3] The program has graphical user interface based on GTK+2 and supports quantum mechanical and molecular mechanic models, with geometry optimization, molecular dynamics, and a large set of visualization tools.
Dalton (named after John Dalton) is an ab initio quantum chemistry computer program suite, consisting of the Dalton and LSDalton programs. [2] The Dalton suite is capable of calculating various molecular properties using the Hartree–Fock, MP2, MCSCF and coupled cluster theories.