Materials Studio Academic Collections 

Academic MS Base: The MS Academic Base Collection is the prerequisite for all other collections.  It includes:

■Materials Visualizer: Easily build and visualize many different materials types from organometallic complexes to polymers, crystals, surfaces, and catalysts.

■Conformers: Characterize molecular conformation and flexibility, gain insight into geometric and energetic properties and probe geometry-property relationships, which have application in many fields including crystallization, catalysis, and polymer studies.

■QSAR (Quantitative Structure-Activity Relationships): Identify compounds with optimal physicochemical properties with this workflow solution for chemicals and materials discovery.

■QSAR PLUS: Extend the base tools available in QSAR to include a neural networks model building method and accurate quantum mechanical descriptors.

■Gaussian MS User Interface: Access Gaussian's broad range of ab initio modeling methods via the easy-to-use Materials Studio graphical interface.

■Forcite: Quickly perform reliable geometry optimization of molecules and periodic systems and fast energy calculations with this advanced, classical molecular mechanics tool.

■Forcite Plus: Extend the classical simulation tools of Forcite to include molecular dynamics, dynamics protocols, and analysis tools.

■Reflex: Simulate X-ray, neutron and electron powder diffraction, determine crystal structure, assist the interpretation of diffraction data and validate the results of experiments and computation.

■VAMP: is capable of rapidly predicting many physical and chemical properties for molecular organic and inorganic systems using a semi-empirical molecular orbital method. VAMP is an ideal intermediate approach between forcefield and first principles methods.

Academic Quantum Collection: MS provides a range of quantum mechanics-based tools for molecules and periodic structures, including density functional methods, linear scaling DFT, QM/MM and semi-empirical tools. These tools provide accurate results for the structural, thermophysical, electronic, and optical properties of materials.

■CASTEP: CASTEP offers simulation capabilities not found elsewhere, such as accurate prediction of phonon spectra, dielectric constants, and optical properties. Simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes, including ceramics, semiconductors, and metals, with this premier density functional theory (DFT) quantum mechanical code.

■DMol3: Combine computational speed with the accuracy of quantum mechanical methods to predict materials properties reliably and quickly.

■NMR CASTEP: Accurately predict NMR chemical shift tensors, isotropic shifts, and electric field gradients for any material with tremendous reliability.

■ONETEP: Accurately treat systems such as protein-ligand complexes, grain boundaries, and nanoclusters with this revolutionary quantum mechanics-based program designed specifically for calculations on large systems (>500 atoms).

■QMERA: Combine the accuracy of quantum mechanics with the speed of a force field calculation to perform calculations on very large systems with cost and time effective technology. 

Academic Classical and Mesoscale Collection: MS Classical Collection offers a very wide range of methods based on classical interactions between atoms and molecules. These include Molecular Dynamics, Lattice Dynamics and various Monte Carlo based methods as well as the provision of forcefields.  Mesoscale methods in MS are based on a coarse-graining approach, whereby groups of atoms are replaced by beads. These methods enable the modeling of behavior at length and time scales which are beyond the range of classical tools.

■Amorphous Cell: Develop an understanding of molecular properties and behavior, especially for liquids and amorphous polymers, with this versatile suite of computational tools. Predict and investigate properties such as cohesive energy density, equation-of-state behavior, chain packing and localized chain motions.

■Blends: Predict phase diagrams and interaction parameters for liquid-liquid, polymer-polymer, and polymer-additive mixtures to study the structural factors affecting the behavior of blends and formulations.

■COMPASS: Accurately and simultaneously predict structural, conformational, vibrational, and thermophysical properties for a broad range of molecules in isolation and condensed phases, and under a wide range of temperature and pressure.

■Adsorption Locator: Find the most stable adsorption sites for a broad range of materials, including zeolites, carbon nanotubes, silica gel, and activated carbon.

■GULP: Extend the range of materials and properties that can be studied with a wide range of materials force fields, from shell models for ionic systems to embedded atoms for metals to molecular mechanics force field support for covalent systems.

■Mesocite: Study mesoscale structured materials using coarse grained molecular dynamics and dissipative particle dynamics (DPD).

■MesoDyn: Study the dynamic nature of mesoscale structures, including polymer melts and blends.

■Synthia: Calculate polymer properties using advanced Quantitative Structure-Property Relationships (QSPRs) allowing for rapidly screened candidate polymers for a wide range of properties as well as property prediction of copolymer blends.

■Sorption: Predict fundamental properties, such as sorption isotherms (or loading curves) and Henry's constants needed for investigating separations phenomena. 

Academic Crystallization Collection: MS crystallization and analytical tools are employed to investigate, predict, and modify crystal structure and crystal growth.

■Morphology: Predict crystal morphology from the atomic structure of a crystal, develop tailor-made additives and control solvent and impurity effects.

■Motif:  Analyze connectivity information and categorize and score proposed structures. Motif answers the important question -- do molecules with comparable architecture crystallize in similar bonding configurations as a proposed new structure?

■Polymorph Predictor: Predict potential polymorphs of a given compound from the molecular structure, study fairly rigid, ionic and non-ionic molecules, and gain vital input for compound patenting and registration.

■Reflex Plus: Add Powder Solve technology to the Reflex functionality for a complete package for the determination of crystal structures from medium- to high-quality powder diffraction data.

■Reflex QPA: Determine the relative proportion of different phases, including both inorganic as well as organic systems, in a mixture based on powder diffraction data.

■X-Cell: Obtain medium- to high-quality powder diffraction data from X-ray, neutron, and electron radiation sources with this novel and robust indexing algorithm.