Publications

2024

• • P. Mastracco, L.N. Mohanam ,G. Nagaro, S. Prusty ,Y. Oh, R. Wu, Q. Cui, A. Hochbaum, S. Copp, S. Sharifzadeh, “Dynamic electronic structure fluctuations in the de novo peptide ACC-dimer revealed by first-principles theory and machine learning,” under review.
  • L.N. Mohanam, R. Umeda, L. Gu, Y. Song, D.J. Tobias, A.I. Hochbaum, R. Wu, S. Sharifzadeh, “Investigating electron conductivity regimes in the bacterial cytochrome wire OmcS,” under review.
  • T.N. Mihm, K.J. Trerayapiwat, X. Li, X. Ma, S. Sharifzadeh, “Sulfur and sulfur-oxide compounds as potential optically active defects on SWCNTs,” under review.
  • M. Aleksich, et al., “Ligand-mediated Quantum Yield Enhancement in 1-Dimensional Silver Organothiolate Metal-Organic Chalcogenolates,” Advanced Functional Materials (2024).
  • 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,” Physical Review Materials 8 L101001 (2024).
  • N. Oldani, V. Freixas, D. Ondarse-Alvarez, S. Sharifzadeh, T. Gibson, S. Tretiak, S. Fernandez-Alberti, “Electronic Couplings versus Thermal Fluctuations in the Internal Conversion of Perylene Diimides: The Battle to Localize the Exciton,” Journal of Chemical Theory and Computation 20, 5820 (2024).
  • 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 23, 937 (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).

2023

• • 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).

2022

• • 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).

2021

• •  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).

2020

• • 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).

2019

• • A. Vasquez, M. Alaghemandi, J. Zeng, P. Samolis, A. Sapp, S. Sharifzadeh, and M.Y. Sander, “Femtosecond Laser Ablation of Monolayer Graphene with Analysis of the Structural Deformations,” 2019 Conference on Lasers and Electro-Optics (CLEO), San Jose, CA, USA, pp. 1-2 (2019).
  • D.K. Lewis and S. Sharifzadeh,”Defect-Induced Exciton Localization in Bulk Gallium Nitride from Many-Body Perturbation Theory,” Physical Review Materials, 3, 114601 (2019).
  • T. Huang, D.K. Lewis, and S. Sharifzadeh, “Assessing the Role of Inter-Molecular Interactions in a Perylene-Based Nanowire Using First-Principles Many-Body Perturbation Theory,” Journal of Physical Chemistry Letters 10, 2842 (2019).
  • A. Bartlett, C.B. Markegard, D.J. Dibble, A.A. Gorodetsky, S. Sharifzadeh, and H.D. Nguyen, “Molecular Dynamics Simulations of DNA-Inspired Macromolecules from Perylenediimide Base Surrogates,” Synthetic Metals Invited Early Career Issue, 253 146 (2019).

2018

• • S. Sharifzadeh, “Many-Body Perturbation Theory for Understanding Optical Excitations in Organic Molecules and Solids,” Journal of Physics: Condensed Matter 30, 153002 (2018).
  • L. Adamska, S. Sadasivam, J.J. Foley IV, P. Darancet, and S. Sharifzadeh, “First-Principles Investigation of Borophene as a Monolayer Transparent Conductor,” Journal of Physical Chemistry C 122, 4037 (2018).
  • T. Rangel, A. Rinn, S. Sharifzadeh, F.H. da Jornada, A. Pick, S.G. Louie, G. Witte, L. Kronik, J.B. Neaton, and S. Chatterjee, “Low-Lying Excited-States in Crystalline Perylene: Experiment and Theory,” Proceedings of the National Academy of Sciences 115, 284 (2018).

2017

• • 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).

2016

• • 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).

2015

• • 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).

2014

• • 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).

2013

• • 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).

2012

• • 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).

2011

• • E.B. Isaacs, S. Sharifzadeh, B. Ma, and J.B. Neaton, “Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics,” J. Physical Chemistry Letters 2, 2531 (2011).

2009

• • S. Sharifzadeh, P. Huang, and E. A. Carter, “Origin of Tunneling Lineshape Trends for Kondo States of Co Adatoms on Coinage Metal Surfaces,” J. Physics: Condensed Matter 21, 355501 (2009).
  • S. Sharifzadeh, P. Huang, and E.A. Carter, “All-Electron Embedded Correlated Wavefunction Theory for Condensed Matter Electronic Structure,” Chemical Physics Letters 470, 347 (2009).

2008

• • S. Sharifzadeh, P. Huang, and E. A. Carter, “Embedded Configuration Interaction Description of CO on Cu (111): Resolution of the Site Preference Conundrum,” J. Physical Chemistry C 112, 4649 (2008).

2003

• • M.M. Maharbiz, W.J. Holtz, S. Sharifzadeh, J.D. Keasling, and R.T. Howe, “A Microfabricated Electrochemical Oxygen Generator for High-Density Cell Culture Arrays,” J. Microelectromechanical Systems 12, 590 (2003).

Link to Google Scholar page: http://scholar.google.com/citations?user=Z1dJWzgAAAAJ&hl=en