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Support for property prediction, analysis, and design based on molecular structure and nanoscale structure through large-scale statistical analysis of experimental data and high-precision nanoscale simulations.

Our Materials Science Suite can accommodate a wide range of materials research fields. ■ Property predictions using Density Functional Theory (DFT) calculations and first-principles calculations for periodic systems HOMO/LUMO/pKa/solvent effects/IR/Raman/UV-vis/VCD/NMR/oxidation/reduction potentials/triplet excited state energy/TADF S1-Tx gap/fluorescence/phosphorescence/vibrational calculations/structure optimization/transition state calculations/reaction pathway analysis/adsorption energy/bond dissociation energy/electron and hole mobilities/reorientation (rearrangement, reconfiguration) energy ■ Property predictions using Molecular Mechanics (MM), Molecular Dynamics (MD), and Coarse-Grained MD Density/conformation analysis/cross-linked structures/Young's modulus/viscosity/surface tension/glass transition temperature (Tg)/molecular diffusion/thermal expansion/crystal morphology/swelling/stress-strain curves/solubility parameters Methods available for use in machine learning Generation of various descriptors and fingerprints/Partial Least Squares (PLS) regression/multiple linear regression (MLR)/Principal Component Regression (PCR)/Kernel PLS/Bayesian classification/Recursive Partitioning (RP) analysis/Self-Organizing Maps/Tg, dielectric constant, boiling point, vapor pressure prediction models/genetic algorithms/active learning

Instant answers to your materials informatics concerns! The evolved AI platform LiveDesign accelerates new material development.

*For more details, please feel free to contact us.* ■Supports various entities Low molecular weight Peptides, oligos, RNA formulations Inorganic complexes, catalysts, organic EL Additives, metal complexes ■It is also possible to integrate the computational methods of Schrödinger's Materials Science Suite. Organic electronics Polymeric materials Consumer goods Catalysts and reaction systems Semiconductors Energy recovery and storage Complex formulations Metals, alloys, ceramics