Tools to facilitate all steps in a chemical simulation project; from structure generation
and model creation, through simulation and property prediction, to data analysis and
decision making
• Create individual chemical structures by sketching, using a fragment library or with tools
such as the macromolecule complex builder
• Combinatorial structure library enumeration
• High-performance first-principles calculations, in gas phase and in solution
• Classical simulations, with implicit or explicit solvents
• Integrated project table for data collection and management
• Plotting, visual data mining, and filtering
Predictive capabilities that can be applied across a wide range of chemical systems, including
• Reaction thermochemistry and reaction path exploration
• Rate constants for reactions and transport from transition state theory
• Validated models for calculating oxidation and reduction potentials
• Accurate heats of formation and atomization energies for larger systems
• Reliable properties for systems containing transition metals
• Efficient calculation of electric field dependent properties
• Prediction of vibrational and electronic spectra for complex systems
Solution discovery tools within a specialized interface to enable efficient and
systematic exploration of chemical design space for key technology applications
including optoelectronics and reactive systems
• R-group based library enumeration
• Automated calculation of complex properties, such as hole/electron reorganization
energies and redox properties
• Excited states and optical adsorption spectra
• Electronic structure and orbital visualization
• Reaction energy screening to identify systems with desired stability and activity
• Plotting, visual data mining and filtering to identify lead systems
Fully supported by state-of-the-art visualization and workflow automation tools
• Unified graphical user interface, Maestro, that serves all computations
• Large-scale, low mode (normal) search for domain movement
