@article{17868,
  abstract     = {Reversed conductance decay describes increasing conductance of a molecular chain series with increasing chain length. Realizing reversed conductance decay is an important step toward making long and highly conducting molecular wires. Recent work has shown that one-dimensional topological insulators (1D TIs) can exhibit reversed conductance decay due to their nontrivial edge states. The Su–Schrieffer–Heeger (SSH) model for 1D TIs relates to the electronic structure of these isolated molecules but not their electron transport properties as single-molecule junctions. Herein, we use a tight-binding approach to demonstrate that polyacetylene and other diradicaloid 1D TIs show a reversed conductance decay at the short chain limit. We explain these conductance trends by analyzing the impact of the edge states in these 1D systems on the single-molecule junction transmission. Additionally, we discuss how the self-energy from the electrode-molecule coupling and the on-site energy of the edge sites can be tuned to create longer wires with reversed conductance decays.},
  author       = {Li, Liang and Gunasekaran, Suman and Wei, Yujing and Nuckolls, Colin and Venkataraman, Latha},
  issn         = {1948-7185},
  journal      = {The Journal of Physical Chemistry Letters},
  number       = {41},
  pages        = {9703--9710},
  publisher    = {American Chemical Society},
  title        = {{Reversed conductance decay of 1D topological insulators by tight-binding analysis}},
  doi          = {10.1021/acs.jpclett.2c02812},
  volume       = {13},
  year         = {2022},
}

@article{17876,
  abstract     = {The scanning tunneling microscope-based break-junction (STM-BJ) technique is the most common method used to study the electronic properties of single-molecule junctions. It relies on repeatedly forming and rupturing a Au contact in an environment of the target molecules. The probability of junction formation is typically very high (∼70–95%), prompting questions relating to how the nanoscale structure of the Au electrode before the metal point contact ruptures alters junction formation. Here we analyze conductance traces measured with the STM-BJ setup by combining correlation analysis and multiple machine learning tools, including gradient-boosted trees and neural networks. We show that two key features describing the Au–Au contact prior to rupture determine the extent of contact relaxation (snapback) and the probability of junction formation. Importantly, our data strongly indicate that molecular junctions are formed prior to the rupture of the Au–Au contact, explaining the high probability of junction formation observed in room-temperature solution measurements.},
  author       = {Fu, Tianren and Frommer, Kathleen and Nuckolls, Colin and Venkataraman, Latha},
  issn         = {1948-7185},
  journal      = {The Journal of Physical Chemistry Letters},
  number       = {44},
  pages        = {10802--10807},
  publisher    = {American Chemical Society},
  title        = {{Single-molecule junction formation in break-junction measurements}},
  doi          = {10.1021/acs.jpclett.1c03160},
  volume       = {12},
  year         = {2021},
}

@article{8443,
  abstract     = {Characterizing the structure of membrane proteins (MPs) generally requires extraction from their native environment, most commonly with detergents. Yet, the physicochemical properties of detergent micelles and lipid bilayers differ markedly and could alter the structural organization of MPs, albeit without general rules. Dodecylphosphocholine (DPC) is the most widely used detergent for MP structure determination by NMR, but the physiological relevance of several prominent structures has been questioned, though indirectly, by other biophysical techniques, e.g., functional/thermostability assay (TSA) and molecular dynamics (MD) simulations. Here, we resolve unambiguously this controversy by probing the functional relevance of three different mitochondrial carriers (MCs) in DPC at the atomic level, using an exhaustive set of solution-NMR experiments, complemented by functional/TSA and MD data. Our results provide atomic-level insight into the structure, substrate interaction and dynamics of the detergent–membrane protein complexes and demonstrates cogently that, while high-resolution NMR signals can be obtained for MCs in DPC, they systematically correspond to nonfunctional states.},
  author       = {Kurauskas, Vilius and Hessel, Audrey and Ma, Peixiang and Lunetti, Paola and Weinhäupl, Katharina and Imbert, Lionel and Brutscher, Bernhard and King, Martin S. and Sounier, Rémy and Dolce, Vincenza and Kunji, Edmund R. S. and Capobianco, Loredana and Chipot, Christophe and Dehez, François and Bersch, Beate and Schanda, Paul},
  issn         = {1948-7185},
  journal      = {The Journal of Physical Chemistry Letters},
  keywords     = {General Materials Science},
  number       = {5},
  pages        = {933--938},
  publisher    = {American Chemical Society},
  title        = {{How detergent impacts membrane proteins: Atomic-level views of mitochondrial carriers in dodecylphosphocholine}},
  doi          = {10.1021/acs.jpclett.8b00269},
  volume       = {9},
  year         = {2018},
}