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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...
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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...
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Building and Manipulating Crystal Structures
Import, manipulate and build crystal structures.
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Polymer Property Prediction
Learn to predict the thermophysical and mechanical response properties of a polymeric material.
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Building, Equilibrating and Analyzing Amorphous Polymers
Build a polymer and create an amorphous cell for molecular dynamics simulations.
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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...
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Organometallic Complexes
Learn tools for building and enumerating organometallic complexes, as well as for performing and analying geometry...
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Bond and Ligand Dissociation Energy
Calculate the energy associated with the fragmentation of a parent molecule at various dissociation sites.
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Locating Transition States: Part 1
Locate a transition state (TS) for a typical organometallic reaction via three methods: standard TS search, coordinate...
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R-group enumeration with the Materials Science Suite
Manage R-group libraries and apply them for R-group enumeration over a core structure.
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Introduction to Geometry Optimizations, Functionals and Basis Sets
Perform geometry optimizations on simple organic molecules and learn basics regarding functionals and basis sets.
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Optoelectronics Active Learning
Learn to predict optoelectronic properties using active learning models for a series of iridium complexes.
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Machine Learning for Materials Science
Use AutoQSAR to build and rank order numerical QSPR models and apply these models to make predictions on external...
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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.
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Modeling Surfaces
Learn to model adsorption of small molecules on a surface via a multi-step workflow.
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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...
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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...
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Glass Transition Temperatures for Active Pharmaceutical Ingredients (API)
Learn to predict glass transition temperature for several active pharmaceutical ingredients using the thermophysical...
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Molecular Dynamics Simulations for Active Pharmaceutical Ingredient (API) Miscibility
Learn to predict the miscibility of an active pharmaceutical ingredient using molecular dynamics simulations.
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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...
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Cluster Analysis
Learn to build and equilibrate a model surfactant system and then use the cluster analysis calculations and results...
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Crosslinking Polymers
Learn to use the crosslink polymers calculation and results panels to build and analyze an epoxy-amine thermosetting...
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Optoelectronics
Learn the basic workflows in the optoelectronics panels of MS Maestro.
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Locating Transition States: Part 2
Demonstrate how to use a known transition state to locate the transition state of a similar reaction.
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