DFT and Beyond V

Presentations

• Structural effects on excitonic interactions in functional materials from first principles

  Invited

  March 3, 2020, 11:15 AM – March 3, 2020, 11:51 AM

  Presenters

  • Sivan Refaely-Abramson

    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Materials and Interfaces, Weizmann Institute of Science

  Authors

  • Sivan Refaely-Abramson

    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Materials and Interfaces, Weizmann Institute of Science

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• The Accuracy of a Tuned Screened Range-Separated Hybrid DFT for Describing Electronic and Optical Properties of Defective Semiconductors

  ORAL

  March 3, 2020, 11:51 AM – March 3, 2020, 12:03 PM

  Presenters

  • Sahar Sharifzadeh

    • Boston University
    • Boston Univ
    • Department of Electrical and Computer Engineering, Boston University

  Authors

  • Kirk Lewis

    • Boston University
    • Boston Univ

  • Ashwin Ramasubramaniam

    • University of Massachusetts, Amherst
    • Department of Mechanical & Industrial Engineering, University of Massachusetts, Amherst, MA

  • Sahar Sharifzadeh

    • Boston University
    • Boston Univ
    • Department of Electrical and Computer Engineering, Boston University

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• UNDERSTANDING EXCITONS IN STACKED PERYLENE DIIMIDE DERIVATIVES

  ORAL

  March 3, 2020, 12:03 PM – March 3, 2020, 12:15 PM

  Presenters

  • Aliya Mukazhanova

    • Materials Science and Engineering, Boston University
    • Division of Materials Science and Engineering, Boston University

  Authors

  • Aliya Mukazhanova

    • Materials Science and Engineering, Boston University
    • Division of Materials Science and Engineering, Boston University

  • Kasidet Jing Trerayapiwat

    • Department of Chemistry, Boston University

  • Sahar Sharifzadeh

    • Boston University
    • Boston Univ
    • Department of Electrical and Computer Engineering, Boston University

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• First-principles investigations of structure and vibrations of c(4x2) PF₃ on Cu(001)

  ORAL

  March 3, 2020, 12:15 PM – March 3, 2020, 12:27 PM

  Presenters

  • Nima Karimitari

    • University of Georgia

  Authors

  • Nima Karimitari

    • University of Georgia

  • Steven Lewis

    • University of Georgia

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• First-principles simulations of photocatalytic systems for hydrogen production

  ORAL

  March 3, 2020, 12:27 PM – March 3, 2020, 12:39 PM

  Presenters

  • Samuel Lemay

    • Hydrogen Research Institute, Université du Québec à Trois-Rivières

  Authors

  • Samuel Lemay

    • Hydrogen Research Institute, Université du Québec à Trois-Rivières

  • Gabriel Antonius

    • Hydrogen Research Institute, Université du Québec à Trois-Rivières
    • Département de Chimie, Biochimie et Physique, Université du Québec à Trois-Rivières, Trois-Rivières
    • Hydrogen Research Institute, Université du Québec à Trois-Riviéres

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• The Dirac equation and its implications for density functional theory-based calculations of materials containing heavy elements

  ORAL

  March 3, 2020, 12:39 PM – March 3, 2020, 12:51 PM

  Presenters

  • Daniel A Rehn

    • Los Alamos National Laboratory

  Authors

  • Daniel A Rehn

    • Los Alamos National Laboratory

  • John M Wills

    • Los Alamos National Laboratory

  • Ann E Mattsson

    • Los Alamos National Laboratory

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• Effect of functional -NH2 groups on sensitization of 3,6-diaminocarbazole towards Picric Acid

  ORAL

  March 3, 2020, 12:51 PM – March 3, 2020, 1:03 PM

  Presenters

  • Vishal Kumar

    • Indian Inst of Technology Roorkee

  Authors

  • Vishal Kumar

    • Indian Inst of Technology Roorkee

  • Soumitra Satapathi

    • Indian Institute of Technology Roorkee
    • Indian Inst of Technology Roorkee

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• Charge Transport Properties of Biomolecules

  ORAL

  March 3, 2020, 1:03 PM – March 3, 2020, 1:15 PM

  Presenters

  • Abhishek Aggarwal

    • Department of Physics, Indian Institute of Science
    • Indian Institute of Science - Dept of Physics

  Authors

  • Abhishek Aggarwal

    • Department of Physics, Indian Institute of Science
    • Indian Institute of Science - Dept of Physics

  • SAIENTAN BAG

    • Institute of Nanotechnology, Karlsruhe Institute of Technology

  • Ravindra Venkatramani

    • Department of Chemical Sciences, Tata Institute of Fundamental Research

  • Manish Jain

    • Center for Condensed Matter Physics, Department of Physics, Indian Institute of Science
    • Indian Institute of Science
    • Indian Institute of Science - Dept of Physics
    • Department of Physics, Indian Institute of Science

  • Prabal K Maiti

    • Department of Physics, Indian Institute of Science, Bangalore
    • Indian Institute of Science - Dept of Physics
    • Department of Physics, Indian Institute of Science

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• Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study

  ORAL

  March 3, 2020, 1:15 PM – March 3, 2020, 1:27 PM

  Presenters

  • Ariela Kaspi-Kaneti

    • Kent State Univ - Kent

  Authors

  • Ariela Kaspi-Kaneti

    • Kent State Univ - Kent

  • Srijana Bhandari

    • Kent State Univ - Kent

  • Barry Dunietz

    • Kent State Univ - Kent

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• Detection of DNA nucleotides with Nanopores and Nanogaps from 2D Materials beyond Graphene: First Principle Studies

  ORAL

  March 3, 2020, 1:27 PM – March 3, 2020, 1:39 PM

  Presenters

  • Benjamin Tayo

    • Univ of Central Oklahoma

  Authors

  • Benjamin Tayo

    • Univ of Central Oklahoma

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• Electronic and optical properties of halide perovskite quantum dots: a DFT and TDDFT study.

  ORAL

  March 3, 2020, 1:39 PM – March 3, 2020, 1:51 PM

  Presenters

  • Athanasios Koliogiorgos

    • Czech Tech Univ
    • Control Engineering, Czech Technical University in Prague

  Authors

  • Athanasios Koliogiorgos

    • Czech Tech Univ
    • Control Engineering, Czech Technical University in Prague

  • Tomas Polcar

    • Advanced Materials Group, CVUT
    • Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University in Prague
    • Control Engineering, Czech Technical University in Prague
    • Engineering Materials & nCATS, FEE, University of Southampton, United Kingdom
    • Engineering Materials, University of Southampton
    • Department of Control Engineering, Czech Technical University in Prague

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• Efficient and Accurate Fully Relativistic Density Functional Treatment for Molecules and Periodic Solids

  ORAL

  March 3, 2020, 1:51 PM – March 3, 2020, 2:03 PM

  Presenters

  • Rundong Zhao

    • Duke University

  Authors

  • Rundong Zhao

    • Duke University

  • Victor Yu

    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University

  • Kimberly Zhang

    • University of California, Irvine

  • Yunlong Xiao

    • Peking University

  • Yong Zhang

    • Shandong University

  • Wenjian Liu

    • Shandong University

  • Volker Blum

    • Department of Mechanical Engineering and Materials Science, Duke University
    • Duke University
    • Mechanical Engineering and Material Sciences; Chemistry, Duke University

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• An Electronic Structure Approach to Understand Charge Transfer & Transport in Organic Semiconducting Materials

  ORAL

  March 3, 2020, 2:03 PM – March 3, 2020, 2:15 PM

  Presenters

  • Srijana Bhandari

    • Kent State Univ - Kent

  Authors

  • Srijana Bhandari

    • Kent State Univ - Kent

  View abstract →