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Introduction to Materials Science Maestro
An introduction to Materials Science Maestro, covering basic navigation, an intro to building models and several of the...
Electronic Structure Calculations of Bulk Crystals Using Quantum ESPRESSO
Learn the basics of the Quantum ESPRESSO interface for periodic density functional theory (DFT) calculations of bulk...
Building and Manipulating Crystal Structures
Import, manipulate and build crystal structures.
Polymer Property Prediction
Learn to predict the thermophysical and mechanical response properties of a polymeric material.
Building, Equilibrating and Analyzing Amorphous Polymers
Build a polymer and create an amorphous cell for molecular dynamics simulations.
Disordered System Building and Molecular Dynamics Multistage Workflows
Learn to use the Disordered System Builder and Molecular Dynamics Multistage Workflow panels to build and equilibrate...
Organometallic Complexes
Learn tools for building and enumerating organometallic complexes, as well as for performing and analying geometry...
Bond and Ligand Dissociation Energy
Calculate the energy associated with the fragmentation of a parent molecule at various dissociation sites.
Locating Transition States: Part 1
Locate a transition state (TS) for a typical organometallic reaction via three methods: standard TS search, coordinate...
R-group enumeration with the Materials Science Suite
Manage R-group libraries and apply them for R-group enumeration over a core structure.
Introduction to Geometry Optimizations, Functionals and Basis Sets
Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
Optoelectronics Active Learning
Learn to predict optoelectronic properties using active learning models for a series of iridium complexes.
Machine Learning for Materials Science
Use AutoQSAR to build and rank order numerical QSPR models and apply these models to make predictions on external...
Activation Energies for Reactivity in Solids and on Surfaces
Learn to model the transition state of a reaction of a small molecule on a surface via the nudged elastic band method.
Modeling Surfaces
Learn to model adsorption of small molecules on a surface via a multi-step workflow.
Ibuprofen Cyclodextrin Inclusion Complexes with the Martini Coarse-Grained Force Field
Learn to prepare and simulate a coarse-grained formulation containing ibuprofen and beta-cyclodextrin with the Martini...
Automated Dissipative Particle Dynamics (DPD) Parameterization
Learn how to build a coarse-grained force field for dissipative particle dynamics (DPD) from an all-atom system by...
Glass Transition Temperatures for Active Pharmaceutical Ingredients (API)
Learn to predict glass transition temperature for several active pharmaceutical ingredients using the thermophysical...
Molecular Dynamics Simulations for Active Pharmaceutical Ingredient (API) Miscibility
Learn to predict the miscibility of an active pharmaceutical ingredient using molecular dynamics simulations.
Calculating Surfactant Tilt and Electrostatic Potential of a Bilayer System
Learn to build a bilayer surfactant system with the structured liquid builder and then calculate surfactant tilt and...
Cluster Analysis
Learn to build and equilibrate a model surfactant system and then use the cluster analysis calculations and results...
Crosslinking Polymers
Learn to use the crosslink polymers calculation and results panels to build and analyze an epoxy-amine thermosetting...
Optoelectronics
Learn the basic workflows in the optoelectronics panels of MS Maestro.
Locating Transition States: Part 2
Demonstrate how to use a known transition state to locate the transition state of a similar reaction.