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  2. List of quantum chemistry and solid-state physics software

    en.wikipedia.org/wiki/List_of_quantum_chemistry...

    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 .

  3. Comparison of software for molecular mechanics modeling

    en.wikipedia.org/wiki/Comparison_of_software_for...

    High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes Yes No No No No Helix, loop, and side chain optimizing, fast energy minimizing Proprietary: PLOP wiki ...

  4. Category:Computational chemistry software - Wikipedia

    en.wikipedia.org/wiki/Category:Computational...

    This page was last edited on 20 December 2022, at 13:13 (UTC).; Text is available under the Creative Commons Attribution-ShareAlike 4.0 License; additional terms may apply.

  5. List of molecular graphics systems - Wikipedia

    en.wikipedia.org/wiki/List_of_molecular_graphics...

    Java 3D applet or standalone program: No longer supported as of 2011. Scigress: MM QM: Proprietary [21] Standalone program [22] Edit, visualize and run simulations on various molecular systems. Spartan: MM QM: Proprietary [23] Standalone program [24]

  6. List of computer-assisted organic synthesis software - Wikipedia

    en.wikipedia.org/wiki/List_of_computer-assisted...

    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.

  7. List of chemical process simulators - Wikipedia

    en.wikipedia.org/wiki/List_of_chemical_process...

    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.

  8. Category:Chemistry software - Wikipedia

    en.wikipedia.org/wiki/Category:Chemistry_software

    Main page; Contents; Current events; Random article; About Wikipedia; Contact us; Help; Learn to edit; Community portal; Recent changes; Upload file

  9. GAMESS (US) - Wikipedia

    en.wikipedia.org/wiki/GAMESS_(US)

    The GAMESS (US) program possesses Resolution-of-the-Identity (RI) approximated methods, which decrease the overall cost of a method by projecting the ERI tensor into three center matrices. The RI approximation has been applied to the MP2 and CCSD(T) methods, respectively.

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