• L.N. Mohanam, R. Umeda, L. Gu, Y. Song, D.J. Tobias, A.I. Hochbaum, R. Wu, S. Sharifzadeh, “Energetic fluctuations drive electronic conductivity in bacterial cytochrome wires,” under review.
    • A. Haldar*, Q. Clark*, F. Giustino, M. Zacharias, S. Sharifzadeh, “Machine learning electron-phonon interactions in 2D semiconducting materials: The case of zero-point renormalization.” under review
    • M. Morey, G. Nagaro, A. Halder, S. Sharifzadeh, E. Ryan, “A framework for nucleation in electrochemical systems and the effect of surface energy on dendrite growth,” Journal of Energy Storage 92 112144 (2024)
    • S. Biswas, R. Zhao, F. Alowa, M. Zacharias, S. Sharifzadeh, D.F. Coker, D.S. Seferos, G.D. Scholes, “Exciton-polaron Formation and Hot Carrier Relaxation in Rigid Dion-Jacobson Type Two-Dimensional Perovskites,” Nature Materials (2024).
    • K.J. Trerayapiwat, X. Li, X. Ma, S. Sharifzadeh,”Broken symmetry optical transitions in (6,5) single-walled carbon nanotubes containing sp3 defects revealed by first-principles theory,” Nano Letters 24 667 (2024).
    • A. Haldar, Z. Huang, X. Ma, P.T. Darancet, S. Sharifzadeh,”Illumination protocols for non-linear phononics in bismuth and antimony,” Physical Review Materials (Editor’s choice) 8 015202 (2024).


    • X. Jia, A. Haldar, J. Kim, Y. Wang, G. Fabbris, K. Ludwig, S. Kourtis, M. Upton, Y. Liu, W. Lu, X. Luo, Y-P. Sun, D. Casa, S. Sharifzadeh, P.T. Darancet, Y. Cao,”Interplay of broken symmetry and delocalized excitations in the insulating state of 1T−TaS,” Physical Review B 108, 205105 (2023).
    • P. Pratakshya, C. Xu, D. Dibble, A. Mukazhanova , P. Liu, A. Burke, R. Kurakake, R. Lopez , P. Dennison, S. Sharifzadeh, A. Gorodetsky “Octopus-Inspired Deception and Signaling Systems from an Exceptionally-stable Nonacene Derivative,” Nature Communication 14, 8528 (2023).
    • M. Mansouri, P. Koval, S. Sharifzadeh, D. Sanchez-Portal, “Molecular Doping in the Organic Semiconductor Diindenoperylene: Insights From Many-Body Perturbation Theory,” J. Physical Chemistry C 127, 16668 (2023).
    • V.M. Freixas, et al., “NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations,” J. Chemical Theory & Computation 19, 5356 (2023).
    • M. Mansouri, D.K. Lewis, S. Sharifzadeh, “Introduction of Localized Spin-State Transitions in the Optical Absorption Spectrum of Cr-doped GaN,” Physical Review B 107, 184103 (2023).
    • A. Mukazhanova, H. Negrin Yuvero, V.M. Freixas, S. Tretiak, S. Fernandez-Alberti, S. Sharifzadeh, “The Impact of Stacking and Phonon Environment on Energy Transfer in Organic Chromophores: Computational Insights,” J. Materials Chemistry C 11, 5297 (2023)
    • J-S. Chen, K.J. Trerayapiwat , L. Sun, M. Krzyaniak, M. Wasielewski, T. Rajh, S. Sharifzadeh, and X. Ma, “Long-Lived Electronic Spin Qubits in Single-Walled Carbon Nanotubes”, Nature Communications 14, 848 (2023).
    • A.M. Alvertis, J.B. Haber, E.A. Engel, S. Sharifzadeh, and J.B. Neaton, “Phonon-induced localization of excitons in molecular crystals from first principles,”Physical Review Letters 130, 086401 (2023).


    • D.K. Lewis, Y. Oh, L.N. Mohanam, M. Wierzbicki, L. Gu, A. Hochbaum, R. Wu, Q. Cui, and S. Sharifzadeh, “Electronic Structure of de Novo Peptide ACC-Hex from First Principles,” J. Physical Chemistry B 126, 4289 (2022).
    •  H. Negrin Yuvero, A. Mukazhanova, V. Freixas, S. Tretiak, S. Sharifzadeh, and S. Fernandez-Alberti, J. Physical Chemistry A 126, 733 (2022).
    •  X. Wang, J. Cao, H. Li, Z. Lu, A. Cohen, A. Haldar, H. Kitadai, Q. Tan, K.S. Burch, D. Smirnov, W. Xu, S. Sharifzadeh, L. Liang, and X. Ling, Science Advances 8, eabl7707  (2022).


    •  K. Jing Trerayapiwat, H. Kitadai, V. Pazmany, S.P.Lagueux, H.E. Skipper, L.H. Doerrer, X. Ling, and S. Sharifzadeh, “Optical Signature of Metallophilic Interactions in[Pt(terpy)Cl][Au(CN)2],” J. Physical Chemistry 125, 22188 (2021).
    •  D.K. Lewis and S. Sharifzadeh, “Modeling Excited-States of Point Defects in Materials from Many-body Perturbation Theory,” ACS Materials Letters 3, 862 (2021).
    • M. Alaghemandi, L. Salehi, P. Samolis, B.T. Trachtenberg, A. Turnali, M.Y. Sander, and S. Sharifzadeh, “Atomic Understanding of Structural Deformations upon Ablation of Graphene,” Nano Select 1, (2021) .
    • X. Wang, J. Cao, Z. Lu, A. Cohen, H. Kitadai, T. Li, M. Wilson, C. Hung Lui, D. Smirnov, S. Sharifzadeh, and X. Ling, “Spin-Induced Linear Polarization of Excitonic Emission in Antiferromagnetic van der Waals Crystals,” Nature Materials 20, 964 (2021) .
    • T.A. Huang, M. Zacharias, D.K. Lewis, F. Giustino, and S. Sharifzadeh, “Exciton-Phonon Interactions in Monolayer Germanium Selenide from First-Principles,”J. Physical Chemistry Letters 12, 3802 (2021).
    • K.J. Trerayapiwat, S.-H. Lohmann, X. Ma, and S. Sharifzadeh, “Tuning Spin-Orbit Coupling in (6,5) Single-Walled Carbon Nanotube Doped with sp3 Defects,” J. Applied Physics 129, 014309 (2021).


    • A. Mukazhanova, W. Malone, H. Negrin-Yuvero, S. Fernandez-Alberti, S. Tretiak, S. Sharifzadeh, “Photoexcitation Dynamics in Perylene Diimide Dimers,” J. Chemical Physics 15, 244117 (2020).
    • S.-H. Lohmann, K.J. Trerayapiwat, J. Niklas, O.G. Poluektov, S. Sharifzadeh, and X. Ma “sp3-Functionalization of Single-Walled Carbon Nanotubes Creates Localized Spins,” ACS Nano 14, 17675 (2020).
    • A. Cohen, D.K. Lewis, T. Huang, and S. Sharifzadeh, “Localized Excitons in Defective Monolayer Germanium Selenide,” Physical Review Materials, 4, 076002 (2020).
    • D.K. Lewis, Ashwin Ramasubramaniam, and S. Sharifzadeh,”Tuned and Screened Range-Separated Hybrid Density Functional Theory for Describing Electronic and Optical Properties of Defective Gallium Nitride,” Physical Review Materials, 4, 063803 (2020).
    • A. Haldar, C.L. Cortes, P. Darancet, and S. Sharifzadeh, “Microscopic Theory of Plasmons in Substrate-Supported Borophene,” Nano Letters, 20 , 2986 (2020).
    • A. Mukazhanova, K.J. Trerayapiwat, A. Mazaheripour, A.G. Wardrip, N.C. Frey, H. Nguyen, A.A. Gorodetsky, and S. Sharifzadeh, “Accurate First-Principles Calculation of the Vibronic Spectrum of Stacked Perylene Tetracarboxylic Acid Diimides,” Journal of Physical Chemistry A, 124 , 3055 (2020).




    • D. K. Lewis, M. Matsubara, E. Bellotti, and S. Sharifzadeh, “Quasiparticle and Hybrid Density Functional Methods in Defect Studies: An Application to the Nitrogen Vacancy in GaN,” Physical Review B 96, 235203 (2017).
    • L. Adamska and S. Sharifzadeh, “Fine-Tuning the Optoelectronic Properties of Freestanding Borophene by Strain,” ACS Omega 2, 8290 (2017).
    • A. Mazaheripour,, G. Kladnik, J.-M. Jocson, A.G. Wardrip, C.B. Markegard, N. Frey, A. Cossaro, L. Floreano, A. Verdini, A. Bartlett, A.M. Burke, N. Hüsken, K. Miller, K. Van Wonterghem, R. Lopez, M. Lu, A. Masurkar, M.N. Dickson, S. Sharifzadeh, H.D. Nguyen, I. Kymissis, D. Cvetko, A. Morgante, A.A. Gorodetsky, “Unexpected Length Dependence of Excited-State Charge Transfer Dynamics for Surface-Confined Perylenediimide Ensembles,” Materials Horizons 4, 437 (2017).
    • Y. Zhang, D.R. Manke, S. Sharifzadeh, A.L. Briseno, A. Ramasubramaniam, and K.J. Koski, “The Elastic Constants of Rubrene Determined by Brillouin Scattering and Density Functional Theory,”Applied Physics Letters 110, 071903 (2017).


    • A. Mazaheripour, G. Kladnik, J.-M. Jocson, A. Wardrip, C. B. Markegard, N. Frey, N. Husken, A. Cossaro, L. Floreano, A. Verdini, A. Bartlett, A. M. Burke, K. Miller, R. Lopez, M. Lu, M. N. Dickson, S. Sharifzadeh, H. Nguyen, I. Kymissis, D. Cvetko, A. Morgante, and A. A. Gorodetsky, “Length-Independent Charge Transport in Chimeric Molecular Wires,” Angewandte Chemie 55, 14267 (2016).
    • T. Rangel, K. Berland, S. Sharifzadeh, F. Brown-Altvatar, K. Lee, P. Hyldgaard, L. Kronik, and J.B. Neaton, Physical Review B 93, 115206 (2016).


    • M.J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J.R. Deslippe, S.G. Louie, C. Yang, F. Weigend, J.B. Neaton, F. Evers, and P. Rinke, “GW100: Benchmarking G0W0 for Molecular Systems,” J. Computational Theory and Computation 11, 5665 (2015).
    • S. Refaely-Abramson, M. Jain, S. Sharifzadeh, J.B. Neaton, and L. Kronik, “Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory,” Physical Review B 92, 081204(R) (2015).
    • S. Sharifzadeh, C. Wong, H. Wu, B. Cotts, L. Kronik, N.S. Ginsberg, and J.B. Neaton, “Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene,” Advanced Functional Materials 25, 2038 (2015).
    • F. Liu, L. Lin, D. Vigil-Fowler, J. Lischner, A.F. Kemper, S. Sharifzadeh, F.H. Jornada, J.R. Deslippe, C. Yang, J.B. Neaton, and S.G. Louie, “Numerical Integration for ab initio Many-Electron Self Energy Calculations within the GW Approximation,” J. Computational Physics, 286, 1 (2015).
    • P. Coto, S. Sharifzadeh, J.B. Neaton, and M. Thoss, “The Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission,” J. Chemical Theory and Computation 11, 147 (2015).


    • J. Lischner, S. Sharifzadeh, J.R. Deslippe, J.B. Neaton, and S.G. Louie, “Effects of Self-Consistency and Plasmon-Pole Models on GW-Predicted Molecular Orbital Energies of Closed-Shell Molecules,” Physical Review B 90, 115130 (2014).
    • D.A. Egger, S. Weissman, S. Refaely-Abramson, S. Sharifzadeh, M. Dauth, R. Baer, S. Kummel, J.B. Neaton, E. Zojer, and L. Kronik, “Outer-Valence Electron Spectra of Prototypical Organic Molecules from an Optimally-Tuned Range-Separated Hybrid Functional: A Quantitative Analysis,” J. Chemical Theory and Computation 10, 1934 (2014).


    • S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J.B. Neaton, and L. Kronik, “Gap Renormalization of Molecular Crystals from Density Functional Theory,” Physical Review B 88, 081204(R) (2013).
    • S. Sharifzadeh, P.T. Darancet, L. Kronik, and J.B. Neaton, “Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene,” J. Physical Chemistry Letters 4, 2197 (2013).


    • S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. Autschbach, J.B. Neaton, R. Baer, and L. Kronik, “Quasiparticle Spectra from a Non-Empirical Optimally-Tuned Range-Separated Hybrid Density Functional,” Physical Review Letters 109, 226405 (2012).
    • S. Sharifzadeh, I. Tamblyn, P. Doak, P. Darancet, and J.B. Neaton, “Quantitative Molecular Orbital Energies within a G0W0 Approximation,” European Physical Journal B 85, 323 (2012).
    • S. Sharifzadeh, A. Biller, L. Kronik, and J.B. Neaton, “Quasiparticle and Optical Spectroscopy of Organic Semiconductors Pentacene and PTCDA from First Principles,” Physical Review B 85, 125307 (2012).
    • D.K. Kanan, S. Sharifzadeh, and E.A. Carter, “Quantum Mechanical Modeling of Electronic Excitations in Metal Oxides: Magnesia as a Prototype,” Chemical Physics Letters 519-520, 18 (2012).





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