Focus Session: DFT II: Molecular Conductance; Charge Transfer
FOCUS · D35 ·
Presentations
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On the derivative discontinuity in molecular junctions
COFFEE_KLATCH · Invited
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Authors
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Charles Stafford
- University of Arizona
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A density functional that works for transport through Anderson junction
ORAL
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Authors
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Zhenfei Liu
- Departments of Chemistry and Physics, University of California, Irvine
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Justin Bergfield
- Departments of Chemistry and Physics, University of California, Irvine
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Kieron Burke
- Departments of Chemistry and Physics, University of California, Irvine
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Charles Stafford
- Department of Physics, University of Arizona
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Non-steady state in quantum transport
ORAL
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Authors
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Elham Khosravi
- Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle, Germany
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Stefan Kurth
- Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del Pais Vasco, Avenida de Tolosa 72, E-20018 San Sebastian, Spain
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Gianluca Stefanucci
- Dipartimento di Fisica, Universita di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy
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E.K.U. Gross
- MPI Halle, Germany
- Max-Planck-Institute, Weinberg 2, Halle (Saale), Germany
- Max-Planck-Institut f\"ur Mikrostrukturphysik
- Max-Planck-Institut f\"ur Mikrostrukturphysik Weinberg 2, D-06120 Halle, Germany
- Max Planck Institute of Microstructure Physics
- Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Saale), Germany
- Max Planck Institute of Microstructure Physics, Weinberg 2, D - 06120 Halle, Germany
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DFT methods for conjugated materials: From benchmarks to functionals
ORAL
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Authors
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John Sears
- School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400
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Jean-Luc Bredas
- School of Chemistry and Biochemistry, Georgia Institute of Technology
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Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
ORAL
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Authors
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Sivan Refaely-Abramson
- Weizmann Institute of Science, Israel
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Roi Baer
- Hebrew University, Jerusalem, Israel
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Leeor Kronik
- Weizmann Institute of Science
- Weizmann Institute of Science, Israel
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(1) Modeling emissive charge-transfer states in solution phase functionalized silsesquioxanes. (2) On symmetry hidden charge transfer states: Lessons for the design of functionals
ORAL
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Authors
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Barry D. Dunietz
- Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA
- University of Michigan
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Shaohui Zheng
- Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA
- University of Michigan
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Heidi Phillips
- University of Michigan
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Eitan Geva
- Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA
- University of Michigan
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Density Functional Methods and Electronic Processes in Organic Materials
ORAL
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Authors
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Qin Wu
- Brookhaven National Lab
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Modelling Charge Transfer Reactions and Excitations with Subsystem DFT
ORAL
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Authors
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Michele Pavanello
- Leiden University
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Johannes Neugebauer
- Technical University Braunschweig
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Ab initio molecular dynamics study of the electric double-layer capacitance at solution-electrode interfaces
ORAL
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Authors
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Yasunobu Ando
- Department of Physics, The University of Tokyo
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Yoshihiro Gohda
- Department of Physics, The University of Tokyo
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Shinji Tsuneyuki
- Department of Physics, The University of Tokyo
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Assessing the fitness of various exchange-correlation functionals for TD-DFT studies of charge-transfer excitations in organic dyes
ORAL
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Authors
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Pratibha Dev
- School of Chemical \& Bioprocess Engineering, University College Dublin
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Saurabh Agrawal
- School of Chemical \& Bioprocess Engineering, University College Dublin
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Niall English
- School of Chemical \& Bioprocess Engineering, University College Dublin
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Electronic density functional theory in the grand canonical ensemble, electrochemistry, and the underpotential deposition of Cu/Pt(111)
ORAL
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Authors
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Ravishankar Sundararaman
- Physics Department, Cornell University
- Department of Physics, Cornell University
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Kendra Letchworth Weaver
- Physics Department, Cornell University
- Department of Physics, Cornell University
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Tomas Arias
- Physics Department, Cornell University
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First-Principles Studies of Structure and Energy Level Alignment of Thiophene Assemblies on Methyl-Terminated Si(111)
ORAL
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Authors
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Min Yu
- Molecular Foundry, Lawrence Berkeley National Laboratory
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Peter Doak
- Molecular Foundry, Lawrence Berkeley National Laboratory
- Molecular Foundry, LBNL; Department of Chemistry, UC-Berkeley
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Jeffrey Neaton
- Molecular Foundry, LBNL
- Lawrence Berkeley National Laboratory
- Molecular Foundry, Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Lab
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Electronic level alignment at a metal-molecule interface from a short-range hybrid functional
ORAL
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Authors
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Ariel Biller
- Weizmann Institute of Science, Israel
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Isaac Tamblyn
- Molecular Foundry, Lawrence Berkeley National Laboratory
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Jeffery B. Neaton
- Molecular Foundry, Lawrence Berkeley National Laboratory
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Leeor Kronik
- Weizmann Institute of Science
- Weizmann Institute of Science, Israel
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