Computational Design and Discovery of Novel Materials IV: 2D and Layered Materials
FOCUS · S43 · ID: 354449
Presentations
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Computational Discovery at the Interface of Chemistry and Materials: 1D Carbon Nanothreads and 2D Polar Metals
Invited
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Presenters
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Vincent Crespi
- Penn State University
- Pennsylvania State University
Authors
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Vincent Crespi
- Penn State University
- Pennsylvania State University
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Yuanxi Wang
- Pennsylvania State University
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Bo Chen
- Pennsylvania State University
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Tao Wang
- Pennsylvania State University
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Nadire Nayir
- Pennsylvania State University
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Boyang Zheng
- Pennsylvania State University
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Adri C.T. van Duin
- Department of Mechanical Engineering, Penn State University
- Pennsylvania State University
- Mechanical Engineering, Pennsylvania State University
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Roald Hoffmann
- Cornell
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Robust Half-Metallicity and Perfect Spin Filtering in 2D oxide layer
ORAL
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Presenters
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Arqum Hashmi
- Center for Computational Sciences, University of Tsukuba, Japan
Authors
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Arqum Hashmi
- Center for Computational Sciences, University of Tsukuba, Japan
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Kenta Nakanishi
- Graduate School of Pure and Applied Sciences, University of Tsukuba, Japan
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Muhammad Umar Farooq
- Department of Physics, Southern University of Science and Technology, Shenzhen, China
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Tomoya Ono
- Department of Electrical and Electronic Engineering, Kobe University, Japan
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Giant polarization charge density at ScN/GaN interfaces
ORAL
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Presenters
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Nicholas Adamski
- Department of Electrical and Computer Engineering, University of California, Santa Barbara
Authors
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Nicholas Adamski
- Department of Electrical and Computer Engineering, University of California, Santa Barbara
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Cyrus Dreyer
- Columbia University
- Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA and Center for Computational Quantum Physics, Flatiron Institute, 162 5th
- Department of Physics and Astronomy, Stony Brook University
- State Univ of NY - Stony Brook
- Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA, and Center for Computational Quantum Physics, Flatiron Institute, 162 5th
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Chris Van de Walle
- Materials Department, University of California, Santa Barbara
- University of California, Santa Barbara
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Quasi-Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis and Application
ORAL
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Presenters
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John Cavin
- Department of Physics, Washington University in St. Louis
- Washington University, St. Louis
Authors
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Zahra Hemmat
- Univ of Illinois - Chicago
- The University of Illinois at Chicago
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John Cavin
- Department of Physics, Washington University in St. Louis
- Washington University, St. Louis
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Alireza Ahmadiparidari
- The University of Illinois at Chicago
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Alexander Ruckel
- The University of Illinois at Chicago
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Sung Beom Cho
- Korea Institute of Ceramic Engineering and Technology
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Robert Klie
- Univ of Illinois - Chicago
- The University of Illinois at Chicago
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Rohan Mishra
- Washington University in St. Louis
- Washington University, St. Louis
- Institute of Materials Science and Engineering, Washington University, St. Louis
- Mechanical Engineering & Materials Science, Washington University in St. Louis
- washington university in st. louis
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Amin Salehi-Khojin
- Univ of Illinois - Chicago
- The University of Illinois at Chicago
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First-principles prediction of optomechanically controlling phase transition of IV-VI semiconductors
ORAL
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Presenters
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Jian Zhou
- Xi'an Jiaotong Univ
Authors
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Jian Zhou
- Xi'an Jiaotong Univ
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Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides
ORAL
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Presenters
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Guoxiang Hu
- Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
Authors
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Guoxiang Hu
- Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
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Anh Pham
- Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
- Oak Ridge National Lab
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Victor Fung
- Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory
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Xiahan Sang
- Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory
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Raymond Unocic
- Oak Ridge National Lab
- Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory
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Panchapakesan Ganesh
- Center for Nanophase Materials and Sciences, Oak Ridge National Laboratory
- Oak Ridge National Laboratory
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory
- Oak Ridge National Lab
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Hybrid assemblies of two-dimensional octagonal monolayers of C and BN
ORAL
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Presenters
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Prashant Vijay Gaikwad
- Univ of Pune
Authors
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Prashant Vijay Gaikwad
- Univ of Pune
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Anjali Kshirsagar
- Univ of Pune
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Theoretical studies on excitonic and half-metallic properties in 2D chalcogenides
ORAL
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Presenters
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Xiaolong Zou
- Tsinghua University
Authors
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Xiaolong Zou
- Tsinghua University
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NanNan Luo
- Tsinghua University
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Shuqing Zhang
- Tsinghua University
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New 2D massless Dirac fermion systems and quantum spin Hall insulators based on sp–sp<sup>2</sup> carbon sheets
ORAL
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Presenters
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Minwoo Park
- Physics, Konkuk University
Authors
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Minwoo Park
- Physics, Konkuk University
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Youngkuk Kim
- Physics, Sungkyunkwan University
- Sungkyunkwan University
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Hoonkyung Lee
- Physics, Konkuk University
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A first principle study on the role of Li intercalation in the structural transition from a few-layer black to blue phosphorene
ORAL
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Presenters
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Md Rajib khan Musa
- Physics and Astronomy, University of Louisville
- Univ of Louisville
Authors
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Md Rajib khan Musa
- Physics and Astronomy, University of Louisville
- Univ of Louisville
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Ming Yu
- Physics and Astronomy, University of Louisville
- Univ of Louisville
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The role of Configurational entropy in real time mass sensing.
ORAL
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Presenters
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Sudeep Adhikari
- Univ of Mississippi
Authors
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Sudeep Adhikari
- Univ of Mississippi
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Kevin Stuart David Beach
- Univ of Mississippi
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A Computational Study of Layered Sulfides for CO2 Reduction Photocatalysts
ORAL
Presenters
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Hao Yu
- Department of Physics, Southern University of Science and Technology
Authors
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Hao Yu
- Department of Physics, Southern University of Science and Technology
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Elizabeth A Peterson
- Physics, UC Berkeley
- Department of Physics, University of California, Berkeley
- Lawrence Berkeley National Laboratory
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Jeffrey B Neaton
- Lawrence Berkeley National Laboratory
- Physics, UC Berkeley
- Kavli Energy Nanoscience Institute at Berkeley
- Physics, University of California, Berkeley
- Department of Physics, University of California, Berkeley
- University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley
- University of California, Berkeley
- Lawrence Berkeley National Lab
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Stabilized Penta-silicene: An Elemental Ferroelectric Material with High Curie Temperature
ORAL
Presenters
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Yaguang Guo
- Peking Univ
Authors
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Yaguang Guo
- Peking Univ
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Qian Wang
- Peking Univ
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