Materials Modeling and Simulations Webinar - 30-08-2018

Deep Insights into Photovoltaic Materials, Organic Semiconductors and OLEDs using MAPS

This is part of Scienomics' monthly web seminar series which covers all aspects of Materials Science modeling and simulations with MAPS software platform including strategic application of M&S tools to solve business critical scientific challenges.   If you are interested in previously recorded webinars, please email



This webinar will start with a guest presentation “Overview on Methods and Application for Organic Photovoltaic Devices” by Dr. Niranjan Govind (Chief Scientist at PNNL). Dr. Govind will first review existing and recent Density Functional Theory (DFT) methods for calculating excited states and their interactions and will then present several applications in the field of Organic Photovoltaics (OPV) devices. OPVs are potentially cost-effective for opto-electronic applications. However, they often exhibit low efficiency and material strength. Materials Modelling techniques can give insight into all these properties in order to suggest new materials with better performance OPVs.


In the second part of the webinar we will demonstrate how OPVs, Organic Semiconductors and OLEDs can be studied using MAPS including machine-learning and quantum modeling. Using the typical workflow in MAPS BUILD > SIMULATE > ANALYZE, we will show how to link simulation results with macroscopic properties.


Applications with a significant impact on industrial R&D will be addressed, with a focus on

  • Estimating hole mobility of organic materials with QM methods
  • Prediction of colors of OLEDs using the the NWChem plug-in
  • Analysis and improvement of emission lifetimes with combined QM and machine-learning tools.

We hope you will find the new features of MAPS 4.2 interesting and see you at our free webinar.



SCIENOMICS is recognized by its customers worldwide as the best solution provider in Materials Simulations. MAPS platforms thanks to its Scientific and Technical completeness is accepted as the industry-leading Materials Simulations platform and its users in industry and research institutions trust MAPS to BUILD > SIMULATE > ANALYZE complex materials and processes and guide experiment.

  • BUILD any type of polymers, composites, amorphous systems and mixtures, crystal structures, surfaces and interfaces, thermosets and cross-linked polymers, alloys and get direct access to large crystal databases and the corresponding publications.
  • SIMULATE using ABINIT, Quantum Espresso, NWChem, MOPAC, LAMMPS, GROMACS, Towhee and Scienomics' Monte Carlo / Chain Altering moves engine, Chameleon and GUIs to Turbomole and VASP. Exploit the untapped potential of your data using MAPS Machine Learning technology.
  • ANALYZE all type of properties including graphs, 3D-grid data and generate valuable properties such as viscosity, elastic properties, optical properties, heat of adsorption, energy barriers and many more.
  • DEPLOY seamlessly all MAPS simulation capability you need using MAPS-WORKFLOW technology and explore all potential solutions through a smart and scalable virtual High-throughput screening.

Anyone interested in chemical reactivity and smart materials simulations will benefit from this free webinar and Q&A session. We will be pleased to have you with us!


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