Bulletin of the American Physical Society

APS March Meeting 2012

Volume 57, Number 1

Monday–Friday, February 27–March 2 2012; Boston, Massachusetts

Session Index

Session D35: Focus Session: DFT II: Molecular Conductance; Charge Transfer	Show Abstracts
Sponsoring Units: DCP Chair: Arindam Chakraborty, Syracuse University Room: 107B

Monday, February 27, 2012 2:30PM - 3:06PM		D35.00001: On the derivative discontinuity in molecular junctions Invited Speaker: Charles Stafford Preview Abstract
Monday, February 27, 2012 3:06PM - 3:18PM		D35.00002: A density functional that works for transport through Anderson junction Zhenfei Liu, Justin Bergfield, Kieron Burke, Charles Stafford Preview Abstract
Monday, February 27, 2012 3:18PM - 3:30PM		D35.00003: Non-steady state in quantum transport Elham Khosravi, Stefan Kurth, Gianluca Stefanucci, E.K.U. Gross Preview Abstract
Monday, February 27, 2012 3:30PM - 3:42PM		D35.00004: DFT methods for conjugated materials: From benchmarks to functionals John Sears, Jean-Luc Bredas Preview Abstract
Monday, February 27, 2012 3:42PM - 3:54PM		D35.00005: Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional Sivan Refaely-Abramson, Roi Baer, Leeor Kronik Preview Abstract
Monday, February 27, 2012 3:54PM - 4:06PM		D35.00006: (1) Modeling emissive charge-transfer states in solution phase functionalized silsesquioxanes. (2) On symmetry hidden charge transfer states: Lessons for the design of functionals Barry D. Dunietz, Shaohui Zheng, Heidi Phillips, Eitan Geva Preview Abstract
Monday, February 27, 2012 4:06PM - 4:18PM		D35.00007: Density Functional Methods and Electronic Processes in Organic Materials Qin Wu Preview Abstract
Monday, February 27, 2012 4:18PM - 4:30PM		D35.00008: Modelling Charge Transfer Reactions and Excitations with Subsystem DFT Michele Pavanello, Johannes Neugebauer Preview Abstract
Monday, February 27, 2012 4:30PM - 4:42PM		D35.00009: Ab initio molecular dynamics study of the electric double-layer capacitance at solution-electrode interfaces Yasunobu Ando, Yoshihiro Gohda, Shinji Tsuneyuki Preview Abstract
Monday, February 27, 2012 4:42PM - 4:54PM		D35.00010: Assessing the fitness of various exchange-correlation functionals for TD-DFT studies of charge-transfer excitations in organic dyes Pratibha Dev, Saurabh Agrawal, Niall English Preview Abstract
Monday, February 27, 2012 4:54PM - 5:06PM		D35.00011: Electronic density functional theory in the grand canonical ensemble, electrochemistry, and the underpotential deposition of Cu/Pt(111) Ravishankar Sundararaman, Kendra Weaver, Tomas Arias Preview Abstract
Monday, February 27, 2012 5:06PM - 5:18PM		D35.00012: First-Principles Studies of Structure and Energy Level Alignment of Thiophene Assemblies on Methyl-Terminated Si(111) Min Yu, Peter Doak, Jeffrey Neaton Preview Abstract
Monday, February 27, 2012 5:18PM - 5:30PM		D35.00013: Electronic level alignment at a metal-molecule interface from a short-range hybrid functional Ariel Biller, Isaac Tamblyn, Jeffery B. Neaton, Leeor Kronik Preview Abstract

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Bulletin of the American Physical Society

APS March Meeting 2012

Volume 57, Number 1

Monday–Friday, February 27–March 2 2012; Boston, Massachusetts

Session Index

Session D35: Focus Session: DFT II: Molecular Conductance; Charge Transfer

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