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In order to flatten the steep learning curve aqion provides an introduction to fundamental water-related topics in form of a "chemical pocket calculator". Second. The program mediates between two terminological concepts: The calculations are performed in the "scientific realm" of thermodynamics (activities, speciation, log K values, ionic ...
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 chemistry methods .
A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions.The development of such software packages is a research topic of cheminformatics.
The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
Fthenakis earned a diploma in chemistry from the University of Athens in 1975 while working as a chemist at ChemiResearch in Greece from 1974 to 1976. He then completed an MS in Chemical Engineering at Columbia University in 1978 and held research roles at Columbia's Catalysis Laboratory and Fossil Energy Laboratory.
Computer-assisted organic synthesis software is a type of application software used in organic chemistry in tandem with computational chemistry to help facilitate the tasks of designing, predicting, and producing chemical reactions. CAOS aims to identify a series of chemical reactions which, from a starting compound, can produce a desired molecule.
Chemistry and chemical engineering, to encapsulate both general physical relationships and empirical data for specific compounds. Aeronautics, in which nomograms were used for decades in the cockpits of aircraft of all descriptions. As a navigation and flight control aid, nomograms were fast, compact and easy-to-use calculators.
Butane (C 4 H 10) has two different structural isomers: n-butane, with a linear structure of four carbon atoms, and isobutane, with a branched structure.The chemical graph for n-butane is a four-vertex path graph, and the chemical graph for isobutane is a tree with one central vertex connected to three leaves.