Quantum Chemistry and Molecular Calculations
Custom Quantum Chemistry and Molecular Calculations
Quantum chemistry and molecular computation customization: input/output files, key values, results maps and description of methods
Computational Simulation
Quantum Chemistry and Molecular Calculations
Molecular Geometry Optimization, ESP, IGMH, spectrometry, reaction thermodynamics and interaction analysis.
PROJECTS
Quantum Chemistry and Molecular Calculations
Quantum Chemistry and Molecular Calculations
Geometry Optimization
Geometry Optimization: input/output files, key values, results maps and description of methods
Quantum Chemistry and Molecular Calculations
Electrostatic Potential (ESP)
Electrostatic Potential (ESP): input/output file, key values, results chart and methodological description
Quantum Chemistry and Molecular Calculations
IGMH Analysis
IGMH Analysis: input/output file, key values, results chart and description of methods
Quantum Chemistry and Molecular Calculations
Bond Order Analysis
Bond Order Analysis: input/output file, key values, results chart and description of methods
Quantum Chemistry and Molecular Calculations
Free Energy Calculation
Free Energy Calculation: input/output files, key values, results maps and description of methods
AI / Simulation
Characterization / Supplies