iSpartan is a versatile app for molecular modeling on the iPad, iPhone, and iPod Touch. The app allows any chemist fast and easy access to computational methods that have proven reliable for a large range of molecules. Molecular orbitals and electrostatic potential maps: Analyze frontier orbitals in order to predict reactivity Use electrostatic potential maps to assess selectivity, reactivity, and acid strength and to distinguish between polar (hydrophilic) and nonpolar (hydrophobic) regionsOther calculated properties: Partial charges of atoms Dipole momentsGreater productivity in chemical research through molecular modelingthis is iSpartan.

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WebMO: Molecule Editor, Viewer, and Computational Chemistry Interface

iSpartan alternatives

Findings - Lab Notebook

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  • size 15.3 MB

Mobile Molecular DataSheet

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Elemental

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MolPrime+

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  • rating 5.0
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More Information About alternatives

WebMO: Molecule Editor, Viewer, and Computational Chemistry Interface

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

  • rating 5
  • size 19.5 MB
  • version 1.6.2