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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.
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 [16] [4]. Obsidian allows internal linking between notes, with links forming an interactive graph that visualizes the relationships between notes.
Download as PDF; Printable version; In other projects Wikidata item; ... Help. Pages in category "Free chemistry software" The following 16 pages are in this category ...
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
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
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 .
This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.
This is a list of free and open-source software (FOSS) packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software ; the GNU project in particular objects to their works being referred to as open-source . [ 1 ]