Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C–H Acidity Mechanism of Methoxy Photo-oxidation on Titania von Kolesov, Grigory, Vinichenko, Dmitry, Tritsaris, Georgios A, Friend, Cynthia M, Kaxiras, Efthimios

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Accurate formation energies of charged defects in solids: A systematic approach von Vinichenko, Dmitry, Sensoy, Mehmet Gokhan, Friend, Cynthia M., Kaxiras, Efthimios

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Performance of randomized estimators of the Hafnian of a non-negative matrix von Uvarov, Alexey, Vinichenko, Dmitry

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Establishing the limits of efficiency of perovskite solar cells from first principles modeling von Grånäs, Oscar, Vinichenko, Dmitry, Kaxiras, Efthimios

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Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications von Kolesov, Grigory, Grånäs, Oscar, Hoyt, Robert, Vinichenko, Dmitry, Kaxiras, Efthimios

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Robustness of variational quantum algorithms against stochastic parameter perturbation von Rabinovich, Daniil, Campos, Ernesto, Adhikary, Soumik, Pankovets, Ekaterina, Vinichenko, Dmitry, Biamonte, Jacob

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Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study von Tritsaris, Georgios A, Vinichenko, Dmitry, Kolesov, Grigory, Friend, Cynthia M, Kaxiras, Efthimios

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Strain effects on the behavior of isolated and paired sulfur vacancy defects in monolayer MoS2 von Sensoy, Mehmet Gokhan, Vinichenko, Dmitry, Chen, Wei, Friend, Cynthia M, Kaxiras, Efthimios

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Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications von Kolesov, Grigory, Grånäs, Oscar, Hoyt, Robert, Vinichenko, Dmitry, Kaxiras, Efthimios

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Health Is not always written in bone: Using a modern comorbidity index to assess disease load in paleopathology von van Schaik, Katherine, Vinichenko, Dmitry, Rühli, Frank

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On randomized estimators of the Hafnian of a nonnegative matrix von Uvarov, Alexey, Vinichenko, Dmitry

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Dynamics of the Photogenerated Hole at the Rutile TiO 2 (110)/Water Interface: A Nonadiabatic Simulation Study von Tritsaris, Georgios A., Vinichenko, Dmitry, Kolesov, Grigory, Friend, Cynthia M., Kaxiras, Efthimios

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Insights into reactivity and defect properties of semiconductor surfaces from first-principles computations von Vinichenko, Dmitry

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Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C–H Acidity Mechanism of Methoxy Photo-oxidation on Titania von Kolesov, Grigory, Vinichenko, Dmitry, Tritsaris, Georgios A, Friend, Cynthia M, Kaxiras, Efthimios

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Strain effects on the behavior of isolated and paired sulfur vacancy defects in monolayer MoS 2 von Sensoy, Mehmet Gokhan, Vinichenko, Dmitry, Chen, Wei, Friend, Cynthia M., Kaxiras, Efthimios

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On randomized estimators of the Hafnian of a nonnegative matrix von Uvarov, Alexey, Vinichenko, Dmitry

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Robustness of Variational Quantum Algorithms against stochastic parameter perturbation von Rabinovich, Daniil, Campos, Ernesto, Adhikary, Soumik, Pankovets, Ekaterina, Vinichenko, Dmitry, Biamonte, Jacob

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Establishing the limits of efficiency of perovskite solar cells from first principles modeling von Grånäs, Oscar, Vinichenko, Dmitry, Kaxiras, Efthimios

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Accurate formation energies of charged defects in solids: a systematic approach von Vinichenko, Dmitry, M Gokhan Sensoy, Friend, Cynthia M, Kaxiras, Efthimios

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Direct epitaxial integration of the ferromagnetic oxide EuO with GaAs von Averyanov, Dmitry V., Sokolov, Ivan S., Taldenkov, Alexander N., Kondratev, Oleg A., Vinichenko, Alexander N., Vasil’evskii, Ivan S., Parfenov, Oleg E., Tokmachev, Andrey M., Storchak, Vyacheslav G.

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