Google Scholar
[preprint] Z.-F. Liu, Dielectric embedding GW for weakly coupled molecule-metal interfaces, J. Chem. Phys. in press (2020). arXiv:1912.00875;
Pre-WSU Publications
[24] Z.-F. Liu, F. H. da Jornada, S. G. Louie, and J. B. Neaton, Accelerating GW-based energy level alignment calculations for molecule-metal interfaces using a substrate screening approach, J. Chem. Theory Comput. 15, 4218 (2019);
[23] S. Refaely-Abramson, Z.-F. Liu, F. Bruneval, and J. B. Neaton, First-principles approach to the conductance of covalently bound molecular junctions, J. Phys. Chem. C 123, 6379 (2019);
[22] M. S. Inkpen, Z.-F. Liu, H. Li, L. M. Campos, J. B. Neaton, and L. Venkataraman, Non-chemisorbed gold-sulfur binding prevails in self-assembled monolayers, Nat. Chem. 11, 351 (2019);
[21] J. M. Brisendine, S. Refaely-Abramson, Z.-F. Liu, J. Cui, F. Ng, J. B. Neaton, R. L. Koder, and L. Venkataraman, Probing charge transport through peptide bonds, J. Phys. Chem. Lett. 9, 763 (2018);
[20] Y. Hochberg, Y. Kahn, M. Lisanti, K. M. Zurek, A. Grushin, R. Ilan, S. M. Griffin, Z.-F. Liu, S. F. Weber, and J. B. Neaton, Detection of sub-MeV dark matter with three-dimensional Dirac materials, Phys. Rev. D 97, 015004 (2018);
[19] X. Yin, Y. Zang, L. Zhu, J. Z. Low, Z.-F. Liu, J. Cui, J. B. Neaton, L. Venkataraman, and L. M. Campos, A reversible single-molecule switch based on activated antiaromaticity, Sci. Adv. 3, eaao2615 (2017);
[18] Y. Zang, A. Pinkard, Z.-F. Liu, J. B. Neaton, M. L. Steigerwald, X. Roy, and L. Venkataraman, Electronically transparent Au-N bonds for molecular junctions, J. Am. Chem. Soc. 139, 14845 (2017);
[17] Z.-F. Liu and J. B. Neaton, Voltage dependence of molecule-electrode coupling in biased molecular junctions, J. Phys. Chem. C 121, 21136 (2017);
[16] T. Zelovich, T. Hansen, Z.-F. Liu, J. B. Neaton, L. Kronik, and O. Hod, Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems, J. Chem. Phys. 146, 092331 (2017);
[15] Z.-F. Liu, D. A. Egger, S. Refaely-Abramson, L. Kronik, and J. B. Neaton, Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional, J. Chem. Phys. 146, 092326 (2017);
[14] J. Ma, Z.-F. Liu, J. B. Neaton, and L.-W. Wang, The energy level alignment at metal-molecule interfaces using Wannier-Koopmans method, Appl. Phys. Lett. 108, 262104 (2016);
[13] B. Capozzi, J. Z. Low, J. Xia, Z.-F. Liu, J. B. Neaton, L. M. Campos, and L. Venkataraman, Mapping the transmission functions of single-molecule junctions, Nano Lett. 16, 3949 (2016);
[12] S. Barja, S. Wickenburg, Z.-F. Liu, Y. Zhang, H. Ryu, M. M. Ugeda, Z. Hussain, Z.-X. Shen, S.-K. Mo, E. Wong, M. B. Salmeron, F. Wang, M. F. Crommie, D. F. Ogletree, J. B. Neaton, and A. Weber-Bargioni, Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2, Nat. Phys. 12, 751 (2016);
[11] G. Li, T. Rangel, Z.-F. Liu, V. R. Cooper, and J. B. Neaton, Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles, Phys. Rev. B 93, 125429 (2016);
[10] Z.-F. Liu and K. Burke, Density functional description of Coulomb blockade: Adiabatic versus dynamic exchange correlation, Phys. Rev. B 91, 245158 (2015);
[9] B. Capozzi, J. Xia, O. Adak, E. J. Dell, Z.-F. Liu, J. C. Taylor, J. B. Neaton, L. M. Campos, and L. Venkataraman, Single-molecule diodes with high rectification ratios through environmental control, Nat. Nanotechnol. 10, 522 (2015);
[8] D. A. Egger, Z.-F. Liu, J. B. Neaton, and L. Kronik, Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory, Nano Lett. 15, 2448 (2015);
[7] Z.-F. Liu and J. B. Neaton, Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green’s function approach, J. Chem. Phys. 141, 131104 (2014);
[6] Z.-F. Liu, S. Wei, H. Yoon, O. Adak, I. Ponce, Y. Jiang, W.-D. Jang, L. M. Campos, L. Venkataraman, and J. B. Neaton, Control of single-molecule junction conductance of porphyrins via a transition-metal center, Nano Lett. 14, 5365 (2014);
[5] T. Kim, Z.-F. Liu, C. Lee, J. B. Neaton, and L. Venkataraman, Charge transport and rectification in molecular junctions formed with carbon-based electrodes, Proc. Natl. Acad. Sci. USA 111, 10928 (2014);
[4] Z.-F. Liu, J. P. Bergfield, K. Burke, and C. A. Stafford, Accuracy of density functionals for molecular electronics: The Anderson junction, Phys. Rev. B 85, 155117 (2012);
[3] J. P. Bergfield, Z.-F. Liu, K. Burke, and C. A. Stafford, Bethe ansatz approach to the Kondo effect within density-functional theory, Phys. Rev. Lett. 108, 066801 (2012);
[2] Z.-F. Liu and K. Burke, Adiabatic connection for strictly correlated electrons, J. Chem. Phys. 131, 124124 (2009);
[1] Z.-F. Liu and K. Burke, Adiabatic connection in the low-density limit, Phys. Rev. A 79, 064503 (2009).
[preprint] Z.-F. Liu, Dielectric embedding GW for weakly coupled molecule-metal interfaces, J. Chem. Phys. in press (2020). arXiv:1912.00875;
Pre-WSU Publications
[24] Z.-F. Liu, F. H. da Jornada, S. G. Louie, and J. B. Neaton, Accelerating GW-based energy level alignment calculations for molecule-metal interfaces using a substrate screening approach, J. Chem. Theory Comput. 15, 4218 (2019);
[23] S. Refaely-Abramson, Z.-F. Liu, F. Bruneval, and J. B. Neaton, First-principles approach to the conductance of covalently bound molecular junctions, J. Phys. Chem. C 123, 6379 (2019);
[22] M. S. Inkpen, Z.-F. Liu, H. Li, L. M. Campos, J. B. Neaton, and L. Venkataraman, Non-chemisorbed gold-sulfur binding prevails in self-assembled monolayers, Nat. Chem. 11, 351 (2019);
[21] J. M. Brisendine, S. Refaely-Abramson, Z.-F. Liu, J. Cui, F. Ng, J. B. Neaton, R. L. Koder, and L. Venkataraman, Probing charge transport through peptide bonds, J. Phys. Chem. Lett. 9, 763 (2018);
[20] Y. Hochberg, Y. Kahn, M. Lisanti, K. M. Zurek, A. Grushin, R. Ilan, S. M. Griffin, Z.-F. Liu, S. F. Weber, and J. B. Neaton, Detection of sub-MeV dark matter with three-dimensional Dirac materials, Phys. Rev. D 97, 015004 (2018);
[19] X. Yin, Y. Zang, L. Zhu, J. Z. Low, Z.-F. Liu, J. Cui, J. B. Neaton, L. Venkataraman, and L. M. Campos, A reversible single-molecule switch based on activated antiaromaticity, Sci. Adv. 3, eaao2615 (2017);
[18] Y. Zang, A. Pinkard, Z.-F. Liu, J. B. Neaton, M. L. Steigerwald, X. Roy, and L. Venkataraman, Electronically transparent Au-N bonds for molecular junctions, J. Am. Chem. Soc. 139, 14845 (2017);
[17] Z.-F. Liu and J. B. Neaton, Voltage dependence of molecule-electrode coupling in biased molecular junctions, J. Phys. Chem. C 121, 21136 (2017);
[16] T. Zelovich, T. Hansen, Z.-F. Liu, J. B. Neaton, L. Kronik, and O. Hod, Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems, J. Chem. Phys. 146, 092331 (2017);
[15] Z.-F. Liu, D. A. Egger, S. Refaely-Abramson, L. Kronik, and J. B. Neaton, Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional, J. Chem. Phys. 146, 092326 (2017);
[14] J. Ma, Z.-F. Liu, J. B. Neaton, and L.-W. Wang, The energy level alignment at metal-molecule interfaces using Wannier-Koopmans method, Appl. Phys. Lett. 108, 262104 (2016);
[13] B. Capozzi, J. Z. Low, J. Xia, Z.-F. Liu, J. B. Neaton, L. M. Campos, and L. Venkataraman, Mapping the transmission functions of single-molecule junctions, Nano Lett. 16, 3949 (2016);
[12] S. Barja, S. Wickenburg, Z.-F. Liu, Y. Zhang, H. Ryu, M. M. Ugeda, Z. Hussain, Z.-X. Shen, S.-K. Mo, E. Wong, M. B. Salmeron, F. Wang, M. F. Crommie, D. F. Ogletree, J. B. Neaton, and A. Weber-Bargioni, Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2, Nat. Phys. 12, 751 (2016);
[11] G. Li, T. Rangel, Z.-F. Liu, V. R. Cooper, and J. B. Neaton, Energy level alignment of self-assembled linear chains of benzenediamine on Au(111) from first principles, Phys. Rev. B 93, 125429 (2016);
[10] Z.-F. Liu and K. Burke, Density functional description of Coulomb blockade: Adiabatic versus dynamic exchange correlation, Phys. Rev. B 91, 245158 (2015);
[9] B. Capozzi, J. Xia, O. Adak, E. J. Dell, Z.-F. Liu, J. C. Taylor, J. B. Neaton, L. M. Campos, and L. Venkataraman, Single-molecule diodes with high rectification ratios through environmental control, Nat. Nanotechnol. 10, 522 (2015);
[8] D. A. Egger, Z.-F. Liu, J. B. Neaton, and L. Kronik, Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory, Nano Lett. 15, 2448 (2015);
[7] Z.-F. Liu and J. B. Neaton, Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green’s function approach, J. Chem. Phys. 141, 131104 (2014);
[6] Z.-F. Liu, S. Wei, H. Yoon, O. Adak, I. Ponce, Y. Jiang, W.-D. Jang, L. M. Campos, L. Venkataraman, and J. B. Neaton, Control of single-molecule junction conductance of porphyrins via a transition-metal center, Nano Lett. 14, 5365 (2014);
[5] T. Kim, Z.-F. Liu, C. Lee, J. B. Neaton, and L. Venkataraman, Charge transport and rectification in molecular junctions formed with carbon-based electrodes, Proc. Natl. Acad. Sci. USA 111, 10928 (2014);
[4] Z.-F. Liu, J. P. Bergfield, K. Burke, and C. A. Stafford, Accuracy of density functionals for molecular electronics: The Anderson junction, Phys. Rev. B 85, 155117 (2012);
[3] J. P. Bergfield, Z.-F. Liu, K. Burke, and C. A. Stafford, Bethe ansatz approach to the Kondo effect within density-functional theory, Phys. Rev. Lett. 108, 066801 (2012);
[2] Z.-F. Liu and K. Burke, Adiabatic connection for strictly correlated electrons, J. Chem. Phys. 131, 124124 (2009);
[1] Z.-F. Liu and K. Burke, Adiabatic connection in the low-density limit, Phys. Rev. A 79, 064503 (2009).
