APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session G58: DFT and Beyond V
Focus Session
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Sponsoring Units: DCP DCOMP DPOLY DCMP
Chair: Carsten Ullrich, Univ of Missouri - Columbia
Room: Mile High Ballroom 3B
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G58.00001: Structural effects on excitonic interactions in functional materials from first principles
Invited Speaker:
Sivan Refaely-Abramson
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G58.00002: The Accuracy of a Tuned Screened Range-Separated Hybrid DFT for Describing Electronic and Optical Properties of Defective Semiconductors
Kirk Lewis, Ashwin Ramasubramaniam, Sahar Sharifzadeh
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G58.00003: UNDERSTANDING EXCITONS IN STACKED PERYLENE DIIMIDE DERIVATIVES
Aliya Mukazhanova, Kasidet Jing Trerayapiwat, Sahar Sharifzadeh
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G58.00004: First-principles investigations of structure and vibrations of c(4x2) PF3 on Cu(001)
Nima Karimitari, Steven Lewis
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G58.00005: First-principles simulations of photocatalytic systems for hydrogen production
Samuel Lemay, Gabriel Antonius
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G58.00006: The Dirac equation and its implications for density functional theory-based calculations of materials containing heavy elements
Daniel A Rehn, John M Wills, Ann E Mattsson
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G58.00007: Effect of functional -NH2 groups on sensitization of 3,6-diaminocarbazole towards Picric Acid
Vishal Kumar, Soumitra Satapathi
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G58.00008: Charge Transport Properties of Biomolecules
Abhishek Aggarwal, SAIENTAN BAG, Ravindra Venkatramani, Manish Jain, Prabal K Maiti
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G58.00009: Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study
Ariela Kaspi-Kaneti, Srijana Bhandari, Barry Dunietz
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G58.00010: Detection of DNA nucleotides with Nanopores and Nanogaps from 2D Materials beyond Graphene: First Principle Studies
Benjamin Tayo
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G58.00011: Electronic and optical properties of halide perovskite quantum dots: a DFT and TDDFT study.
Athanasios Koliogiorgos, Tomas Polcar
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G58.00012: Efficient and Accurate Fully Relativistic Density Functional Treatment for Molecules and Periodic Solids
Rundong Zhao, Victor Yu, Kimberly Zhang, Yunlong Xiao, Yong Zhang, Wenjian Liu, Volker Blum
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G58.00013: An Electronic Structure Approach to Understand Charge Transfer & Transport in Organic Semiconducting Materials
Srijana Bhandari
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