DFT and Beyond V
FOCUS · G58 · ID: 353733
Presentations
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Structural effects on excitonic interactions in functional materials from first principles
Invited
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Presenters
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Sivan Refaely-Abramson
Department of Materials and Interfaces, Weizmann Institute of Science, Materials and Interfaces, Weizmann Institute of Science
Authors
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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
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Presenters
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Sahar Sharifzadeh
Boston University, Boston Univ, Department of Electrical and Computer Engineering, Boston University
Authors
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Kirk Lewis
Boston University, Boston Univ
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Ashwin Ramasubramaniam
University of Massachusetts, Amherst, Department of Mechanical & Industrial Engineering, University of Massachusetts, Amherst, MA
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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
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Presenters
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Aliya Mukazhanova
Materials Science and Engineering, Boston University, Division of Materials Science and Engineering, Boston University
Authors
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Aliya Mukazhanova
Materials Science and Engineering, Boston University, Division of Materials Science and Engineering, Boston University
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Kasidet Jing Trerayapiwat
Department of Chemistry, Boston University
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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) PF<sub>3</sub> on Cu(001)
ORAL
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Presenters
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Nima Karimitari
University of Georgia
Authors
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Nima Karimitari
University of Georgia
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Steven Lewis
University of Georgia
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First-principles simulations of photocatalytic systems for hydrogen production
ORAL
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Presenters
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Samuel Lemay
Hydrogen Research Institute, Université du Québec à Trois-Rivières
Authors
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Samuel Lemay
Hydrogen Research Institute, Université du Québec à Trois-Rivières
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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
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Presenters
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Daniel A Rehn
Los Alamos National Laboratory
Authors
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Daniel A Rehn
Los Alamos National Laboratory
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John M Wills
Los Alamos National Laboratory
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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
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Presenters
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Vishal Kumar
Indian Inst of Technology Roorkee
Authors
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Vishal Kumar
Indian Inst of Technology Roorkee
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Soumitra Satapathi
Indian Institute of Technology Roorkee, Indian Inst of Technology Roorkee
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Charge Transport Properties of Biomolecules
ORAL
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Presenters
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Abhishek Aggarwal
Department of Physics, Indian Institute of Science, Indian Institute of Science - Dept of Physics
Authors
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Abhishek Aggarwal
Department of Physics, Indian Institute of Science, Indian Institute of Science - Dept of Physics
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SAIENTAN BAG
Institute of Nanotechnology, Karlsruhe Institute of Technology
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Ravindra Venkatramani
Department of Chemical Sciences, Tata Institute of Fundamental Research
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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
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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
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Presenters
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Ariela Kaspi-Kaneti
Kent State Univ - Kent
Authors
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Ariela Kaspi-Kaneti
Kent State Univ - Kent
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Srijana Bhandari
Kent State Univ - Kent
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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
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Presenters
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Benjamin Tayo
Univ of Central Oklahoma
Authors
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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
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Presenters
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Athanasios Koliogiorgos
Czech Tech Univ, Control Engineering, Czech Technical University in Prague
Authors
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Athanasios Koliogiorgos
Czech Tech Univ, Control Engineering, Czech Technical University in Prague
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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
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Presenters
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Rundong Zhao
Duke University
Authors
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Rundong Zhao
Duke University
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Victor Yu
Duke University, Department of Mechanical Engineering and Materials Science, Duke University
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Kimberly Zhang
University of California, Irvine
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Yunlong Xiao
Peking University
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Yong Zhang
Shandong University
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Wenjian Liu
Shandong University
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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
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Presenters
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Srijana Bhandari
Kent State Univ - Kent
Authors
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Srijana Bhandari
Kent State Univ - Kent
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