Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

Scholarly Works

• Evers, F.; Korytár, R.; Tewari, S.; van Ruitenbeek, J. M. Reviews of Modern Physics - Advances and challenges in single-molecule electron transport. Reviews of Modern Physics 2020, 92, 035001. doi:10.1103/revmodphys.92.035001
• Cohen, G.; Galperin, M. Green's function methods for single molecule junctions. The Journal of chemical physics 2020, 152, 090901. doi:10.1063/1.5145210
• Dec, B.; Sobaszek, M.; Jaramillo-Botero, A.; Goddard, W. A.; Bogdanowicz, R. Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization. Materials (Basel, Switzerland) 2019, 12, 2910. doi:10.3390/ma12182910
• Golze, D.; Dvorak, M.; Rinke, P. The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy. Frontiers in chemistry 2019, 7, 377. doi:10.3389/fchem.2019.00377
• Montes, E.; Foti, G.; Vázquez, H. Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links. Physical chemistry chemical physics : PCCP 2019, 21, 1564–1571. doi:10.1039/c8cp06290k
• Li, H.; Garner, M. H.; Shangguan, Z.; Chen, Y.; Zheng, Q.; Su, T. A.; Neupane, M.; Liu, T.; Steigerwald, M. L.; Ng, F.; Nuckolls, C.; Xiao, S.; Solomon, G. C.; Venkataraman, L. Large Variations in the Single-Molecule Conductance of Cyclic and Bicyclic Silanes. Journal of the American Chemical Society 2018, 140, 15080–15088. doi:10.1021/jacs.8b10296
• Thoss, M.; Evers, F. Perspective: Theory of quantum transport in molecular junctions. The Journal of chemical physics 2018, 148, 030901. doi:10.1063/1.5003306
• Chen, Y.; Tamblyn, I.; Quek, S. Y. Energy Level Alignment at Hybridized Organic–Metal Interfaces: The Role of Many-Electron Effects. The Journal of Physical Chemistry C 2017, 121, 13125–13134. doi:10.1021/acs.jpcc.7b00715
• Kamiński, W.; Topolnicki, R.; Hapala, P.; Jelínek, P.; Kucharczyk, R. Tuning the conductance of benzene-based single-molecule junctions. Organic Electronics 2016, 34, 254–261. doi:10.1016/j.orgel.2016.04.035
• Ding, W.; Koepf, M.; Koenigsmann, C.; Batra, A.; Venkataraman, L.; Negre, C. F. A.; Brudvig, G. W.; Crabtree, R. H.; Schmuttenmaer, C. A.; Batista, V. S. Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide. Journal of chemical theory and computation 2015, 11, 5888–5896. doi:10.1021/acs.jctc.5b00823
• Nuss, M.; Dorn, G.; Dorda, A.; von der Linden, W.; Arrigoni, E. Master equation based steady-state cluster perturbation theory. Physical Review B 2015, 92, 125128. doi:10.1103/physrevb.92.125128
• Bonardi, P.; Achilli, S.; Tantardini, G. F.; Martinazzo, R. Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation. Physical chemistry chemical physics : PCCP 2015, 17, 18413–18425. doi:10.1039/c5cp02796a
• Hüser, F.; Solomon, G. C. From Chemistry to Functionality: Trends for the Length Dependence of the Thermopower in Molecular Junctions. The Journal of Physical Chemistry C 2015, 119, 14056–14062. doi:10.1021/acs.jpcc.5b04106
• Rangel, T.; Rignanese, G.-M.; Olevano, V. Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis. Beilstein journal of nanotechnology 2015, 6, 1247–1259. doi:10.3762/bjnano.6.128
• Egger, D.; Liu, Z.-F.; Neaton, J. B.; Kronik, L. Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory. Nano letters 2015, 15, 2448–2455. doi:10.1021/nl504863r
• Khoo, K. H.; Chen, Y.; Li, S.; Quek, S. Y. Length dependence of electron transport through molecular wires – a first principles perspective. Physical chemistry chemical physics : PCCP 2015, 17, 77–96. doi:10.1039/c4cp05006a
• Mahmoud, A.; Lugli, P. Atomistic study on dithiolated oligo-phenylenevinylene gated device. Journal of Applied Physics 2014, 116, 204504. doi:10.1063/1.4902861
• Nguyen, H. C.; Szyja, B. M.; Doltsinis, N. L. Electric conductance of a mechanically strained molecular junction from first principles: Crucial role of structural relaxation and conformation sampling. Physical Review B 2014, 90, 115440. doi:10.1103/physrevb.90.115440
• Zhong, S.; Koch, T.; Walheim, S.; Rösner, H.; Nold, E.; Kobler, A.; Scherer, T.; Wang, D.; Kübel, C.; Wang, M.; Hahn, H.; Schimmel, T. Self-organization of mesoscopic silver wires by electrochemical deposition. Beilstein journal of nanotechnology 2014, 5, 1285–1290. doi:10.3762/bjnano.5.142
• Ding, W.; Negre, C. F. A.; Vogt, L.; Batista, V. S. High-Conductance Conformers in Histograms of Single-Molecule Current−Voltage Characteristics. The Journal of Physical Chemistry C 2014, 118, 8316–8321. doi:10.1021/jp503193m

Explore citations to this article at