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BIOVIA Materials Studio Training Course Course Catalog Training Version 1.0 – 1.0 Version BIOVIA Materials Studio Materials BIOVIA Training CatalogCourse Version 1.0 – Date: 01/04/2021 3DS.COM/BIOVIA © Dassault© Dassault Système Systèmess | Confidential | Confidential Information Information| | 7/11/2016 ref.: 3DS_Document_20 | ref.: 3DS_Document_201620 Materials Studio Course Catalog Table of Contents SUMMARY .................................................................................................................................... 1 Materials Studio Courses .............................................................................................................. 1 Introduction to Materials Studio ................................................................................................. 1 Adsorption Locator .................................................................................................................... 2 Amorphous Cell ......................................................................................................................... 2 Blends ....................................................................................................................................... 2 CASTEP Introduction ................................................................................................................ 3 20 CASTEP Advanced ................................................................................................................... 3 Conformers ................................................................................................................................ 4 DFTB+ ....................................................................................................................................... 4 3 DMol Introduction ..................................................................................................................... 5 DMol3 Advanced ........................................................................................................................ 5 ForcitePlus ................................................................................................................................ 6 3DS_Document_20 ref.: Information| | Confidential GULP ......................................................................................................................................... 6 Systèmes Materials Studio Collection in Pipeline Pilot (MSC in PP) ......................................................... 7 Mesocite (DPD) ......................................................................................................................... 7 Dassault © Mesodyn .................................................................................................................................... 8 Morphology ................................................................................................................................ 8 ONETEP .................................................................................................................................... 8 Polymorph ................................................................................................................................. 9 QMERA ..................................................................................................................................... 9 QSAR ...................................................................................................................................... 10 Reflex, Reflex-Plus, X-Cell, and Reflex QPA .......................................................................... 10 Scripting in Materials Studio .................................................................................................... 11 Sorption ................................................................................................................................... 11 Synthia .................................................................................................................................... 12 VAMP ..................................................................................................................................................... 12 ii SUMMARY We are proud to offer a variety of courses to meet your organization’s needs. Customized courses can be designed to meet your team’s specific needs; please contact your Account Manager for more information. Delivery Methods: • Instructor-Led Training: Facilitated by an instructor, this training takes place at your location or through a virtual classroom. Onsite courses offer hands-on exercises to enhance the learning experience. In remote classes, hands-on exercises are assigned as homework, rather than during class time. 20 MATERIALS STUDIO COURSES INTRODUCTION TO MATERIALS STUDIO This workshop provides an introduction to the tools and functionality available in Materials Visualizer, the core modules in the Materials Studio suite of software. Topics Course Duration and Prerequisites • Materials Studio Location: Onsite or Virtual Classroom | Confidential Information| ref.: 3DS_Document_20 ref.: Information| | Confidential − Interface and sketching Duration: 1 Day Prerequisites: None − Builders: polymer, crystal, nano, meso Systèmes − Tools • Materials Modeling Dassault © − Multiscale, quantum, MM, meso, Crystal, QSAR • Scripting in Materials Studio • Using the client-server architecture • Problem-solving approaches 1 ADSORPTION LOCATOR BIOVIA Materials Studio Adsorption Locator helps students find the most stable adsorption sites for a broad range of materials, including zeolites, carbon nanotubes, silica gel, and activated carbon – to name just a few – by carrying out Monte Carlo searches of the configurational space of the substrate-adsorbate system. Topics Course Duration and Prerequisites • Theory in Adsorption Locator Location: Onsite or Virtual Classroom • Computational Tasks in Adsorption Locator Duration: 2 Hours • Results from Adsorption Locator Prerequisites: Introduction to • Scripting Materials Studio • Comparison with Sorption AMORPHOUS CELL 20 BIOVIA Materials Studio Amorphous Cell is a comprehensive model building tool for creating a wide range of amorphous materials. The behavior of amorphous materials is critical to products such as plastics, glasses, foods, and chemicals. Topics Course Duration and Prerequisites • Introduction Location: Onsite or Virtual Classroom • The Construction Task Duration: ½ Day • How It Works Prerequisites: Introduction to • The Packing and Confined Layer Tasks Materials Studio | Confidential Information| ref.: 3DS_Document_20 ref.: Information| | Confidential • Scripting with Amorphous Cell • Tips and Case Studies Systèmes © Dassault Dassault © BLENDS BIOVIA Materials Studio Blends is used to predict phase diagrams and interaction parameters for liquid- liquid, polymer-polymer, and polymer-additive mixtures in order to study the structural factors affecting the behavior of blends and formulations. Topics Course Duration and Prerequisites • Theory in Blends Location: Onsite or Virtual Classroom • Tasks and Analysis in Blends Duration: 2 Hours • Phase Diagrams Prerequisites: Introduction to • Applications and Limitations Materials Studio 2 CASTEP INTRODUCTION BIOVIA Materials Studio CASTEP is an ab initio quantum mechanical program employing Density Functional Theory (DFT) to simulate the properties of solids, interfaces, and surfaces for a wide range of materials classes such as ceramics, semiconductors, and metals. First principle calculations allow researchers to investigate the nature and origin of the electronic, optical, and structural properties of a system without the need for any experimental input. Topics Course Duration and Prerequisites • Introduction to Solid-State Theory and Density Functional Location: Onsite or Virtual Classroom Theory (DFT) Duration: ½ Day • Technical aspects of DFT calculations Prerequisites: Introduction to • Computational tasks in CASTEP Materials Studio • Chemical reactions with CASTEP: Transition state search • Properties calculations in CASTEP 20 CASTEP ADVANCED The CASTEP advanced course offers detailed introduction to accurate prediction of electronic properties, NMR, STM, phonon spectra, core-level spectra, and optical properties. Topics Course Duration and Prerequisites • Introduction Location: Onsite or Virtual Classroom • Duration: ½ Day Electronic Properties 3DS_Document_20 ref.: Information| | Confidential − Prerequisites: Introduction to Band structure Materials Studio, CASTEP Introduction Systèmes − Density of states − Electron density difference − Wave Functions Dassault © − Fermi surfaces • Experimental Properties − NMR − STM − Phonons, IR and Raman spectroscopy − Optical Spectroscopy − Core-level Spectroscopy − Work Function 3 CONFORMERS BIOVIA Materials Studio Conformers provides access to a comprehensive collection of conformational searching and analysis techniques to characterize molecular conformation and flexibility, to gain insight into geometric and energetic properties, and to probe geometry-property relationships, which have application in many fields including crystallization, catalysis, and polymer studies. Topics Course Duration and Prerequisites • Conformers Search Methods Location: Onsite or Virtual Classroom − Systematic Grid Scan Duration: 2 Hours − Random Sampling Search Prerequisites: Introduction to Materials Studio − Boltzmann Jump Search • Calculation Setting Up and Output − Preparing the Structure − Conformers Calculation – Filter − Output 20 DFTB+ BIOVIA Materials Studio DFTB+ is an improved implementation of the
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