WebMO: Molecule Editor, Viewer, and Computational Chemistry Interface for iOS

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Developer’s Description

By WebMO, LLC

WebMO allows users to build and view molecules in 3-D, visualize orbitals and symmetry elements, lookup chemical information and properties from...

WebMO allows users to build and view molecules in 3-D, visualize orbitals and symmetry elements, lookup chemical information and properties from external databases, and access state-of-the-art computational chemistry programs.WebMO is recommended for students and faculty in high school, college, and graduate school who desire mobile access to molecular structures, information, and calculations.WebMO capabilities include:- Build molecules by drawing atoms and bonds in a 3-D molecular editor, or by speaking the name (e.g., aspirin)- Optimize structures using VSEPR theory or molecular mechanics- View Huckel molecular orbitals, electron density, and electrostatic potential- View point group and symmetry elements of molecules- Lookup basic molecular information, including IUPAC and common names, stoichiometry, molar mass- Lookup chemical data from PubChem and ChemSpider- Lookup experimental and predicted molecular properties from external databases (NIST, Sigma-Aldrich)- Lookup IR, UV-VIS, NMR, and mass spectra from external databases (NIST, SDBS)- Capture high-resolution molecular images- Save and recall molecular structures locally- Export and import structures via emailWebMO is also a front-end to WebMO servers (version 14 and higher):- Supports Gaussian, GAMESS, Molpro, MOPAC, NWChem, ORCA, PQS, PSI, Quantum Espresso, VASP, Q-Chem, and Tinker computational chemistry programs- Submit, monitor, and view calculations- View formatted tabular data extracted from output files, as well as raw output- Visualize geometry, partial charges, dipole moment, normal vibrational modes, molecular orbitals, and NMR/IR/UV-VIS spectra