Google Scholar
[45] J. Frimpong and Z.-F. Liu, Generalized substrate screening GW for covalently bonded interfaces, J. Phys. Chem. Lett. 15, 2133 (2024).
[44] W. Guo, T. Quainoo, Z.-F. Liu, and H. Li, Robust binding between secondary amines and Au electrodes, Chem. Commun. DOI: 10.1039/d3cc04284g (2024).
[43] D. Li, Z.-F. Liu, and L. Yang, Accelerating GW calculations of point defects with the defect-patched screening approximation, J. Chem. Theory Comput. 19, 9435 (2023).
[42] Z.-F. Liu, Density functional descriptions of interfacial electronic structure, Chem. Phys. Rev. 4, 031307 (2023) [Invited review, Featured article].
[41] N. Behera, D. Gunasekera, J. P. Mahajan, J. Frimpong, Z.-F. Liu, and L. Luo, Electrochemical hydrogen isotope exchange of amines controlled by alternating current frequency, Faraday Discuss. 247, 45 (2023).
[40] O. Adeniran and Z.-F. Liu, Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence, Phys. Rev. Mater. 7, 054001 (2023).
[39] Q. Chen, O. Adeniran, Z.-F. Liu, Z. Zhang, and K. Awaga, Graphite-like charge storage mechanism in a 2D π-d conjugated metal-organic framework revealed by stepwise magnetic monitoring, J. Am. Chem. Soc. 145, 1062 (2023).
[38] N. Ud Din and Z.-F. Liu, Anisotropy of the optical properties of pentacene:black phosphorus interfaces, J. Phys. Chem. C 126, 20694 (2022) [Early-Career and Emerging Researchers in Physical Chemistry Volume 2 Virtual Special Issue].
[37] S. Aryal, J. Frimpong, and Z.-F. Liu, Comparative study of covalent and van der Waals CdS quantum dot assemblies from many-body perturbation theory, J. Phys. Chem. Lett. 13, 10153 (2022).
[36] Z. Miao, T. Quainoo, T. Czyszczon-Burton, N. Rotthowe, J. Parr, Z.-F. Liu, and M. S. Inkpen, Charge transport across dynamic covalent chemical bridges, Nano Lett. 22, 8331 (2022).
[35] T. Quainoo, S. N. Lavan, and Z.-F. Liu, van der Waals density functional study of hydrocarbon adsorption and separation in metal-organic frameworks without open metal sites, J. Mater. Res. 37, 334 (2022) [Early Career Scholars 2022 Special Issue].
[34] A. M. Sanni, S. N. Lavan, Z.-F. Liu, and A. S. Rury, Defect-induced narrowband light emission from a 2D hybrid lead iodide perovskite, J. Phys. Chem. C 125, 28004 (2021).
[33] O. Adeniran and Z.-F. Liu, Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW, J. Chem. Phys. 155, 214702 (2021) [2021 JCP Emerging Investigators Special Collection].
[32] Q. Zhou, Z.-F. Liu, T. J. Marks, and P. Darancet, Range-separated hybrid functionals for mixed dimensional heterojunctions: Application to phthalocyanines/MoS2, APL Mater. 9, 121112 (2021).
[31] L. Shunak, O. Adeniran, G. Voscoboynik, Z.-F. Liu, and S. Refaely-Abramson, Exciton modulation in perylene-based molecular crystals upon formation of a metal-organic interface from many-body perturbation theory, Front. Chem. 9, 743391 (2021).
[30] Q. Zhou, Z.-F. Liu, T. J. Marks, and P. Darancet, Electronic structure of metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc, J. Phys. Chem. A 125, 4055 (2021).
[29] J. Frimpong and Z.-F. Liu, Quasiparticle electronic structure of two-dimensional heterotriangulene-based covalent organic frameworks adsorbed on Au(111), J. Phys.: Condens. Matter 33, 254004 (2021) [Emerging Leaders 2020 Special Issue].
[28] S. I. Mutinda, T. N. Batugedara, B. Brown, O. Adeniran, Z.-F. Liu, and S. L. Brock, Rh2P activity at a fraction of the cost? Co2−xRhxP nanoparticles as electrocatalysts for the hydrogen evolution reaction in acidic media, ACS Appl. Energy Mater. 4, 946 (2021).
[27] S. N. Lavan, A. M. Sanni, A. S. Rury, and Z.-F. Liu, Characterization of the ammonium bending vibrations in two-dimensional hybrid lead-halide perovskites from Raman spectroscopy and first-principles calculations, J. Phys. Chem. C 125, 223 (2021).
[26] O. Adeniran, S. Refaely-Abramson, and Z.-F. Liu, Layer-dependent quasiparticle electronic structure of the P3HT:PCBM interface from a first-principles substrate screening GW approach, J. Phys. Chem. C 124, 13592 (2020).
[25] Z.-F. Liu, Dielectric embedding GW for weakly coupled molecule-metal interfaces, J. Chem. Phys. 152, 054103 (2020).
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).
[45] J. Frimpong and Z.-F. Liu, Generalized substrate screening GW for covalently bonded interfaces, J. Phys. Chem. Lett. 15, 2133 (2024).
[44] W. Guo, T. Quainoo, Z.-F. Liu, and H. Li, Robust binding between secondary amines and Au electrodes, Chem. Commun. DOI: 10.1039/d3cc04284g (2024).
[43] D. Li, Z.-F. Liu, and L. Yang, Accelerating GW calculations of point defects with the defect-patched screening approximation, J. Chem. Theory Comput. 19, 9435 (2023).
[42] Z.-F. Liu, Density functional descriptions of interfacial electronic structure, Chem. Phys. Rev. 4, 031307 (2023) [Invited review, Featured article].
[41] N. Behera, D. Gunasekera, J. P. Mahajan, J. Frimpong, Z.-F. Liu, and L. Luo, Electrochemical hydrogen isotope exchange of amines controlled by alternating current frequency, Faraday Discuss. 247, 45 (2023).
[40] O. Adeniran and Z.-F. Liu, Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence, Phys. Rev. Mater. 7, 054001 (2023).
[39] Q. Chen, O. Adeniran, Z.-F. Liu, Z. Zhang, and K. Awaga, Graphite-like charge storage mechanism in a 2D π-d conjugated metal-organic framework revealed by stepwise magnetic monitoring, J. Am. Chem. Soc. 145, 1062 (2023).
[38] N. Ud Din and Z.-F. Liu, Anisotropy of the optical properties of pentacene:black phosphorus interfaces, J. Phys. Chem. C 126, 20694 (2022) [Early-Career and Emerging Researchers in Physical Chemistry Volume 2 Virtual Special Issue].
[37] S. Aryal, J. Frimpong, and Z.-F. Liu, Comparative study of covalent and van der Waals CdS quantum dot assemblies from many-body perturbation theory, J. Phys. Chem. Lett. 13, 10153 (2022).
[36] Z. Miao, T. Quainoo, T. Czyszczon-Burton, N. Rotthowe, J. Parr, Z.-F. Liu, and M. S. Inkpen, Charge transport across dynamic covalent chemical bridges, Nano Lett. 22, 8331 (2022).
[35] T. Quainoo, S. N. Lavan, and Z.-F. Liu, van der Waals density functional study of hydrocarbon adsorption and separation in metal-organic frameworks without open metal sites, J. Mater. Res. 37, 334 (2022) [Early Career Scholars 2022 Special Issue].
[34] A. M. Sanni, S. N. Lavan, Z.-F. Liu, and A. S. Rury, Defect-induced narrowband light emission from a 2D hybrid lead iodide perovskite, J. Phys. Chem. C 125, 28004 (2021).
[33] O. Adeniran and Z.-F. Liu, Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW, J. Chem. Phys. 155, 214702 (2021) [2021 JCP Emerging Investigators Special Collection].
[32] Q. Zhou, Z.-F. Liu, T. J. Marks, and P. Darancet, Range-separated hybrid functionals for mixed dimensional heterojunctions: Application to phthalocyanines/MoS2, APL Mater. 9, 121112 (2021).
[31] L. Shunak, O. Adeniran, G. Voscoboynik, Z.-F. Liu, and S. Refaely-Abramson, Exciton modulation in perylene-based molecular crystals upon formation of a metal-organic interface from many-body perturbation theory, Front. Chem. 9, 743391 (2021).
[30] Q. Zhou, Z.-F. Liu, T. J. Marks, and P. Darancet, Electronic structure of metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc, J. Phys. Chem. A 125, 4055 (2021).
[29] J. Frimpong and Z.-F. Liu, Quasiparticle electronic structure of two-dimensional heterotriangulene-based covalent organic frameworks adsorbed on Au(111), J. Phys.: Condens. Matter 33, 254004 (2021) [Emerging Leaders 2020 Special Issue].
[28] S. I. Mutinda, T. N. Batugedara, B. Brown, O. Adeniran, Z.-F. Liu, and S. L. Brock, Rh2P activity at a fraction of the cost? Co2−xRhxP nanoparticles as electrocatalysts for the hydrogen evolution reaction in acidic media, ACS Appl. Energy Mater. 4, 946 (2021).
[27] S. N. Lavan, A. M. Sanni, A. S. Rury, and Z.-F. Liu, Characterization of the ammonium bending vibrations in two-dimensional hybrid lead-halide perovskites from Raman spectroscopy and first-principles calculations, J. Phys. Chem. C 125, 223 (2021).
[26] O. Adeniran, S. Refaely-Abramson, and Z.-F. Liu, Layer-dependent quasiparticle electronic structure of the P3HT:PCBM interface from a first-principles substrate screening GW approach, J. Phys. Chem. C 124, 13592 (2020).
[25] Z.-F. Liu, Dielectric embedding GW for weakly coupled molecule-metal interfaces, J. Chem. Phys. 152, 054103 (2020).
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).