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In graph theory, the degree of a vertex is its number of connections. In a chemical graph, the maximum degree of an atom is its valence, and the maximum number of bonds a chemical element can make. For example, carbon's valence is 4. In a chemical graph, an atom is saturated if it reaches its valence.
Free open-source, GPL C++, Qt, extensible via Python modules BALL: Molecular dynamics MM NMR: LGPL open-source: Standalone program [7] Cn3D: Free open-source: Standalone program [8] In the NCBI C++ toolkit Coot: XRD: Free open-source: Gabedit: XRD MM: Free open-source: C [9] Jmol: Free open-source: Java (applet or standalone program) Transpiled ...
Obsidian operates on a folder of text documents named a "vault"; [18] each new note in Obsidian generates a new text document, and all documents can be searched from within the app. [9] [4] Obsidian allows internal linking between notes, with links forming an interactive graph that visualizes the relationships between notes.
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]
IPE Graphics with LaTeX equations or notations can be stored as PDF files (not only exported to PDF) and be included in LaTeX documents. pdftoipe allows any PDF graph to be edited in Ipe. JFreeChart: GUI, Java, Groovy: LGPL: Yes 2000: November 5, 2017 / 1.5.0: Any : JMP: GUI, scripting: proprietary: No 1989: March 9, 2021 / 16.0: Mac, Windows
A given atom would have solid and hollow valence spikes. The solid rods clicked into the tubes forming a bond, usually with free rotation. These were and are very widely used in organic chemistry departments and were made so accurately that interatomic measurements could be made by ruler.
Origin is a proprietary computer program for interactive scientific graphing and data analysis.It is produced by OriginLab Corporation, and runs on Microsoft Windows.It has inspired several platform-independent open-source clones and alternatives like LabPlot and SciDAVis.
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 .