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Embedding-theory-based simulations using experimental electron densities for the environment Ricardi, Niccolo; Ernst, Michelle; Macchi, Piero; Wesolowski, Tomasz Adam 2020
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Frozen-Density Embedding Theory based simulations using experimental electron densities for the environment Ricardi, Niccolo; Ernst, Michelle; Macchi, Piero; Wesolowski, Tomasz Adam 2020
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The deconvolution analysis of ATR-FTIR spectra of diacetylene during UV exposure Ortuso, Roberto; Ricardi, Niccolo; Buergi, Thomas; Wesolowski, Tomasz Adam; Sugihara, Kaori 2019
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Extension of frozen-density embedding theory for non-variational embedded wavefunctions Zech, Alexander; Dreuw, Andreas; Wesolowski, Tomasz Adam 2019
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Size extensivity of elastic properties of alkane fragments Radiom, Milad; Maroni, Plinio; Wesolowski, Tomasz Adam 2018
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Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory Ricardi, Niccolo; Zech, Alexander; Gimbal-Zofka, Yann; Wesolowski, Tomasz Adam 2018
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Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold Zech, Alexander; Ricardi, Niccolo; Prager, Stefan; Dreuw, Andreas; Wesolowski, Tomasz Adam 2018
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Nonadditive kinetic potentials from inverted Kohn-Sham problem Banafsheh, Mojdeh; Wesolowski, Tomasz Adam 2018
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Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order Prager, Stefan; Zech, Alexander; Wesolowski, Tomasz Adam; Dreuw, Andreas 2017
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Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations Laktionov, Andréy; Chalaye, Emilie; Wesolowski, Tomasz Adam 2016
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Fluorescence quantum yield rationalized by the magnitude of the charge transfer in π-conjugated terpyridine derivatives Humbert-Droz, Marie; Piguet, Claude; Wesolowski, Tomasz Adam 2016
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First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order Prager, Stefan; Zech, Alexander; Aquilante, Francesco; Dreuw, Andreas; Wesolowski, Tomasz Adam 2016
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Looking for the Origin of Allosteric Cooperativity in Metallopolymers Babel, Lucille; Hoang, Thi Nhu Y; Guenee, Laure; Besnard, Céline; ... Piguet, Claude 2016
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Homogeneity properties of the embedding potential in frozen-density embedding theory Zech, Alexander; Aquilante, Francesco; Wesolowski, Tomasz Adam 2016
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Rigid Urea and Self-Healing Thiourea Ethanolamine Monolayers Stefaniu, Cristina; Zaffalon, Pierre-Léonard; Carmine, Alessio; Verolet, Quentin; ... Zumbuehl, Andréas 2015
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Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure Wesolowski, Tomasz Adam; Shedge, Sapana; Zhou, Xiuwen 2015
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Orthogonality of embedded wave functions for different states in frozen-density embedding theory Zech, Alexander; Aquilante, Francesco; Wesolowski, Tomasz Adam 2015
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Ion Pair−π Interactions Fujisawa, Kaori; Humbert-Droz, Marie; Letrun, Romain; Vauthey, Eric; ... Matile, Stefan 2015
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How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations? Humbert-Droz, Marie; Zhou, Xiuwen; Shedge, Sapana; Wesolowski, Tomasz Adam 2014
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Embedding potentials for excited states of embedded species Wesolowski, Tomasz Adam 2014
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