Materials Science with ADF Modeling Suite...Hands-on Workshop Chemistry & Materials Science with the...
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Hands-on Workshop Chemistry & Materials Science with the ADF Modeling Suite Hosted by SHARCNET, University of Waterloo Tutor: Dr. Thomas Soini ([email protected]) Monday, June 12, 2017 Background: Our team of highly trained chemists and physicists is passionate to make computaonal chemistry work for you. We offer expert scienfic support and keep expanding capabilies through acve collaboraons with academic partners . Thomas obtained his PhD in theorecal chemistry on DFT methods with reduced self-interacon and their applicaon to large metal clusters. He joined SCM in 2015 where he currently works on scripng environments and geometry opmizaon methods. ReaxFF: TiO 2 nanoparcle aggregaon Nano Le. 14, 1836 Outline: The ADF Modeling Suite consists of powerful computaonal chemistry soſtware for understanding and predicng structure and reacvity in chemistry and material science. In this workshop the capabilies of the ADF modeling suite will be outlined, followed by hands-on examples covering basic features as well as a selecon of more advanced examples. SOC increases DSSC efficiency J. Phys. Chem. C, 118, 17067 Graphical NEGF model setup ChemTrayZer species detecon Program 13.00-13.30: Introducon to the ADF Modeling Suite Overview SCM modules and graphical interface : molecular (ADF ) and periodic (BAND ) DFT, approximate DFT (DFTB ), reacve MD (ReaxFF ) and fluid thermodynamics (COSMO-RS ). 13.30-14.30: GUI introducon hands-on & demo 14.30-15.00: Break 15.00-17.30: Hands-on session covering advanced topics (spectroscopy & relaviscs, electron transport, reacon network analysis)
Transcript of Materials Science with ADF Modeling Suite...Hands-on Workshop Chemistry & Materials Science with the...
Hands-on WorkshopChemistry & Materials Science with the ADF Modeling SuiteHosted by SHARCNET, University of Waterloo
Tutor: Dr. Thomas Soini ([email protected])
Monday, June 12, 2017
Background: Our team of highly trained chemists and physicists is passionate to makecomputational chemistry work for you. We offer expert scientific support and keep expandingcapabilities through active collaborations with academic partners.
Thomas obtained his PhD in theoretical chemistry on DFT methods with reducedself-interaction and their application to large metal clusters. He joined SCM in 2015 wherehe currently works on scripting environments and geometry optimization methods.
ReaxFF: TiO2 nanoparticle aggregationNano Lett. 14, 1836
Outline: The ADF Modeling Suite consists of powerful computational chemistrysoftware for understanding and predicting structure and reactivity in chemistry andmaterial science. In this workshop the capabilities of the ADF modeling suite will beoutlined, followed by hands-on examples covering basic features as well as aselection of more advanced examples.
SOC increases DSSC efficiencyJ. Phys. Chem. C, 118, 17067
Graphical NEGF model setup ChemTrayZer species detection
Program13.00-13.30: Introduction to the ADF Modeling Suite
Overview SCM modules and graphical interface:molecular (ADF) and periodic (BAND) DFT,approximate DFT (DFTB), reactive MD (ReaxFF)and fluid thermodynamics (COSMO-RS).
13.30-14.30: GUI introduction hands-on & demo
14.30-15.00: Break
15.00-17.30: Hands-on session covering advancedtopics (spectroscopy & relativistics,electron transport, reaction network analysis)
