Chen, Hsiao-Yi; Sangalli, Davide et al. (2022) First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe₂ Physical Review Research; Vol. 4; No. 4;

Park, Jinsoo; Zhou, Jin-Jian et al. (2022) Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter Physical Review Letters; Vol. 129; No. 19;

Park, Jinsoo; Luo, Yao et al. (2022) Many-body theory of phonon-induced spin relaxation and decoherence Physical Review B; Vol. 106; No. 17;

Chen, Hsiao-Yi; Mitridate, Andrea et al. (2022) Dark matter direct detection in materials with spin-orbit coupling Physical Review D; Vol. 106; No. 1;

Luo, Yao; Chang, Benjamin K. et al. (2022) Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons Physical Review B; Vol. 105; No. 15;

Chang, Benjamin K.; Zhou, Jin-Jian et al. (2022) Intermediate polaronic charge transport in organic crystals from a many-body first-principles approach npj Computational Materials; Vol. 8;

Lu, I-Te; Zhou, Jin-Jian et al. (2022) First-principles ionized-impurity scattering and charge transport in doped materials Physical Review Materials; Vol. 6; No. 1;

Truttmann, Tristan K.; Zhou, Jin-Jian et al. (2021) Combined experimental-theoretical study of electron mobility-limiting mechanisms in SrSnO₃ Communications Physics; Vol. 4;

Zhou, Jin-Jian; Park, Jinsoo et al. (2021) Ab Initio Electron-Phonon Interactions in Correlated Electron Systems Physical Review Letters; Vol. 127; No. 12;

Maliyov, Ivan; Park, Jinsoo et al. (2021) Ab initio electron dynamics in high electric fields: Accurate prediction of velocity-field curves Physical Review B; Vol. 104; No. 10;

Zhou, Jin-Jian; Park, Jinsoo et al. (2021) Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics Computer Physics Communications; Vol. 264;

Gao, Shiyuan; Chen, Hsiao-Yi et al. (2021) Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis npj Computational Materials; Vol. 7;

Lee, Nien-En; Chen, Hsiao-Yi et al. (2021) Facile ab initio approach for self-localized polarons from canonical transformations Physical Review Materials; Vol. 5; No. 6;

Desai, Dhruv C.; Zviazhynski, Bahdan et al. (2021) Magnetotransport in semiconductors and two-dimensional materials from first principles Physical Review B; Vol. 103; No. 16;

Tong, Xiao; Bernardi, Marco (2021) Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials Physical Review Research; Vol. 3; No. 2;

Jhalani, Vatsal A.; Zhou, Jin-Jian et al. (2020) Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN Physical Review Letters; Vol. 125; No. 13;

Park, Jinsoo; Zhou, Jin-Jian et al. (2020) Long-range quadrupole electron-phonon interaction from first principles Physical Review B; Vol. 102; No. 12;

Bernardi, Marco (2020) Physical Origin of the One-Quarter Exact Exchange in Density Functional Theory Journal of Physics: Condensed Matter; Vol. 32; No. 38;

Chen, Hsiao-Yi; Sangalli, Davide et al. (2020) Exciton-Phonon Interaction and Relaxation Times from First Principles Physical Review Letters; Vol. 125; No. 10;

Lee, Nien-En; Zhou, Jin-Jian et al. (2020) Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory Nature Communications; Vol. 11;

Lu, I-Te; Park, Jinsoo et al. (2020) Ab initio electron-defect interactions using Wannier functions npj Computational Materials; Vol. 6;

Jhalani, Vatsal A.; Chen, Hsiao-Yi et al. (2020) Precise radiative lifetimes in bulk crystals from first principles: the case of wurtzite gallium nitride Journal of Physics: Condensed Matter; Vol. 32; No. 8;

Park, Jinsoo; Zhou, Jin-Jian et al. (2020) Spin-phonon relaxation times in centrosymmetric materials from first principles Physical Review B; Vol. 101; No. 4;

Zhou, Jin-Jian; Bernardi, Marco (2019) Predicting Charge Transport in the Presence of Polarons: The Beyond-Quasiparticle Regime in SrTiO₃ Physical Review Research; Vol. 1; No. 3;

Chen, Hsiao-Yi; Jhalani, Vatsal A. et al. (2019) Ab Initio Calculations of Exciton Radiative Lifetimes in Bulk Crystals, Nanostructures and Molecules Physical Review B; Vol. 100; No. 7;

Martinolich, Andrew J.; Lee, Cheng-Wei et al. (2019) Solid-State Divalent Ion Conduction in ZnPS_3 Chemistry of Materials; Vol. 31; No. 10;

Lu, I-Te; Zhou, Jin-Jian et al. (2019) Efficient ab initio calculations of electron-defect scattering and defect-limited carrier mobility Physical Review Materials; Vol. 3; No. 3;

Zhou, Jin-Jian; Hellman, Olle et al. (2018) Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO_3 Perovskite from First Principles Physical Review Letters; Vol. 121; No. 22;

Agapito, Luis A.; Bernardi, Marco (2018) Ab initio electron-phonon interactions using atomic orbital wave functions Physical Review B; Vol. 97; No. 23;

Chen, Hsiao-Yi; Palummo, Maurizia et al. (2018) Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides Nano Letters; Vol. 18; No. 6;

Frohna, Kyle; Deshpande, Tejas et al. (2018) Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals Nature Communications; Vol. 9;

Lee, Nien-En; Zhou, Jin-Jian et al. (2018) Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal Physical Review B; Vol. 97; No. 11;

Jhalani, Vatsal A.; Zhou, Jin-Jian et al. (2017) Ultrafast Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop Nano Letters; Vol. 17; No. 8;

Lu, I-Te; Bernardi, Marco (2017) Using defects to store energy in materials – a computational study Scientific Reports; Vol. 7;

Najafi, Ebrahim; Ivanov, Vsevolod et al. (2017) Super-diffusion of excited carriers in semiconductors Nature Communications; Vol. 8;

Bernardi, Marco; Ataca, Can et al. (2017) Optical and Electronic Properties of Two-Dimensional Layered Materials Nanophotonics; Vol. 6; No. 2;

Zhou, Jin-Jian; Bernardi, Marco (2016) Ab initio electron mobility and polar phonon scattering in GaAs Physical Review B; Vol. 94; No. 20;

Bernardi, Marco (2016) First-principles dynamics of electrons and phonons European Physical Journal B; Vol. 89;

Mustafa, Jamal I.; Bernardi, Marco et al. (2016) Ab initio electronic relaxation times and transport in noble metals Physical Review B; Vol. 94; No. 15;

Bernardi, Marco; Grossman, Jeffrey C. (2016) Computer calculations across time and length scales in photovoltaic solar cells Energy and Environmental Science; Vol. 9; No. 7;

Bernardi, Marco; Mustafa, Jamal I. et al. (2015) Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals Nature Communications; Vol. 6; No. 6;

Palummo, Maurizia; Bernardi, Marco et al. (2015) Exciton Radiative Lifetimes in Two-Dimensional Transition Metal Dichalcogenides Nano Letters; Vol. 15; No. 5;

Bernardi, Marco; Vigil-Fowler, Derek et al. (2015) Ab initio study of hot electrons in GaAs Proceedings of the National Academy of Sciences of the United States of America; Vol. 112; No. 17;

Gong, Maogang; Shastry, Tejas A. et al. (2014) Polychiral Semiconducting Carbon Nanotube–Fullerene Solar Cells Nano Letters; Vol. 14; No. 9;

Risplendi, Francesca; Bernardi, Marco et al. (2014) Structure-property relations in amorphous carbon for photovoltaics Applied Physics Letters; Vol. 105; No. 4;

Bernardi, Marco; Vigil-Fowler, Derek et al. (2014) Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon Physical Review Letters; Vol. 112; No. 25;

El-Ballouli, Ala’a O.; Alarousu, Erkki et al. (2014) Quantum Confinement-Tunable Ultrafast Charge Transfer at the PbS Quantum Dot and Phenyl-C_(61)-butyric Acid Methyl Ester Interface Journal of the American Chemical Society; Vol. 136; No. 19;

Bernardi, Marco; Grossman, Jeffrey C. (2013) Optimal Sunlight Harvesting in Photovoltaics and Photosynthesis Journal of Physical Chemistry C; Vol. 117; No. 51;

Bernardi, Marco; Palummo, Maurizia et al. (2013) Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials Nano Letters; Vol. 13; No. 8;

Kumar, Priyank V.; Bernardi, Marco et al. (2013) The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide ACS Nano; Vol. 7; No. 2;

Bernardi, Marco; Palummo, Maurizia et al. (2012) Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells ACS Nano; Vol. 6; No. 11;

Bernardi, Marco; Lohrman, Jessica et al. (2012) Nanocarbon-Based Photovoltaics ACS Nano; Vol. 6; No. 10;

Bernardi, Marco; Palummo, Maurizia et al. (2012) Optoelectronic Properties in Monolayers of Hybridized Graphene and Hexagonal Boron Nitride Physical Review Letters; Vol. 108; No. 22;

Bernardi, Marco; Ferralis, Nicola et al. (2012) Solar energy generation in three dimensions Energy and Environmental Science; Vol. 5; No. 5;

Ren, Shenqiang; Bernardi, Marco et al. (2011) Toward Efficient Carbon Nanotube/P3HT Solar Cells: Active Layer Morphology, Electrical, and Optical Properties Nano Letters; Vol. 11; No. 12;

Bernardi, Marco; Giulianini, Michele et al. (2010) Self-Assembly and Its Impact on Interfacial Charge Transfer in Carbon Nanotube/P3HT Solar Cells ACS Nano; Vol. 4; No. 11;

Bernardi, Marco; Raja, Shilpa N. et al. (2010) Nanotwinned gold nanowires obtained by chemical synthesis Nanotechnology; Vol. 21; No. 28;

Myers, Bryan; Bernardi, Marco et al. (2010) Three-dimensional photovoltaics Applied Physics Letters; Vol. 96; No. 7;

Persichetti, L.; Sgarlata, A. et al. (2009) Step-step interaction on vicinal Si(001) surfaces studied by scanning tunneling microscopy Physical Review B; Vol. 80; No. 7;

Bernardi, M.; Sgarlata, A. et al. (2009) Self-assembly of Ge quantum dots on Silicon: An example of controlled nanomanufacturing Superlattices and Microstructures; Vol. 46; No. 1-2; Second International Conference on Nano-structures Self-Assembly 2008 (Nano SEA 2008), July 7-10, 2008 , Rome, Italy

Bernardi, Marco; Sgarlata, Anna et al. (2008) A study of the pair distribution function of self-organized Ge quantum dots Applied Physics Letters; Vol. 93; No. 3;