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2. Quantum ESPRESSO - Wikipedia

   en.wikipedia.org/wiki/Quantum_ESPRESSO

   Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory , plane wave basis sets , and pseudopotentials (both norm-conserving and ultrasoft).

3. Comparison of software for molecular mechanics modeling

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

   Quantum ESPRESSO: No No Yes Yes No No Yes I Yes Open-source suite focused on electronic-structure calculations and MD (particularly CPMD), popular for its flexibility and extensive community support. Free open source GNU GPLv2 or later Quantum ESPRESSO: SAMSON: Yes Yes Yes Yes No No Yes No No Computational nanoscience (life sciences, materials ...

4. List of software for nanostructures modeling - Wikipedia

   en.wikipedia.org/wiki/List_of_software_for...

   MAPS - Graphical user interface to build complex systems (nanostructures, polymers, surfaces...), set up and analyze ab-initio (Quantum Espresso, VASP, Abinit, NWChem...) or classical (LAMMPS, Towhee) simulations; Nanoengineer-1 [8] – developed by company Nanorex, but the website doesn't work, may be unavailable

5. SIESTA (computer program) - Wikipedia

   en.wikipedia.org/wiki/SIESTA_(computer_program)

   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.

6. XDrawChem - Wikipedia

   en.wikipedia.org/wiki/XDrawChem

   Image export in Portable Network Graphics (PNG), Windows bitmap, Encapsulated PostScript (EPS), and Scalable Vector Graphics (SVG) 3D structure generation with the help of the external program BUILD3D; Simple spectra predictions, including 13 C-NMR, 1 H-NMR (based on additive rules and functional group lookup methods), and IR [3]

7. Vienna Ab initio Simulation Package - Wikipedia

   en.wikipedia.org/wiki/Vienna_Ab_initio...

   Because VASP can be used for a wide range of applications such as phonon calculations and structure calculations, it is widely employed in the fields of condensed matter physics, materials science, and quantum chemistry. Incomplete version history: VASP.6.3.2 was released on 28 June 2022, VASP.6.4.1 on 7 April 2023 and VASP.6.4.3 on 19 March 2024.