Concerted double proton-transfer electron-transfer between catechol and superoxide radical anion von Quintero-Saumeth, Jorge, Rincón, David A, Doerr, Markus, Daza, Martha C

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Hydrogen Bonds and n → π Interactions in the Acetylation of Propranolol Catalyzed by Candida antarctica Lipase B: A QTAIM Study von Rincón, David A, Doerr, Markus, Daza, Martha C

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QM/MM study of the absorption spectra of DsRed.M1 chromophores von Sanchez-Garcia, Elsa, Doerr, Markus, Thiel, Walter

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Metal complexes as structural templates for targeting proteins von Dörr, Markus, Meggers, Eric

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Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1 von Hsiao, Ya-Wen, Sanchez-Garcia, Elsa, Doerr, Markus, Thiel, Walter

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QM/MM studies of structural and energetic properties of the far-red fluorescent protein HcRed von QIAO SUN, DOERR, Markus, ZHEN LI, SMITH, Sean C, THIEL, Walter

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A theoretical study of thionine: spin—orbit coupling and intersystem crossing von Rodriguez-Serrano, Angela, Rai-Constapel, Vidisha, Daza, Martha C., Doerr, Markus, Marian, Christel M.

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QM/MM Study of the Monomeric Red Fluorescent Protein DsRed.M1 von Sanchez-Garcia, Elsa, Doerr, Markus, Hsiao, Ya-Wen, Thiel, Walter

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Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine von Martha Cecilia Daza Espinosa, Diana Marcela Hernández, Angela Susana Rodriguez-Serrano, Markus Doerr

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Effect of the CER[NP]:CER[AP] a ratio on the structure of a stratum corneum model lipid matrix - a molecular dynamics study von Rivero, Natalia, Daza, Martha C., Doerr, Markus

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On the separation of enantiomers by drift tube ion mobility spectrometry von Fernández-Maestre, Roberto, Doerr, Markus

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Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol—a computational study von Doerr, Markus, Romero, Alexander, Daza, Martha C.

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Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin-orbit coupling von Rodriguez-Serrano, Angela, Rai-Constapel, Vidisha, Daza, Martha C, Doerr, Markus, Marian, Christel M

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Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study von Bettinger, Holger F, Tönshoff, Christina, Doerr, Markus, Sanchez-Garcia, Elsa

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QTAIM based descriptors for the classification of acrylates von Rincón, David A., Escorcia, Ana J., Doerr, Markus, Daza, Martha C.

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Analysis of epidemiological association patterns of serum thyrotropin by combining random forests and Bayesian networks von Becker, Ann-Kristin, Ittermann, Till, Dörr, Markus, Felix, Stephan B, Nauck, Matthias, Teumer, Alexander, Völker, Uwe, Völzke, Henry, Kaderali, Lars, Nath, Neetika

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Función de los confórmeros de ataque cercano en la acilación enantioselectiva del (R,S)-propranolol catalizada por lipasa B de Candida antarctica von Barrera Valderrama, Daniel Iván, Doerr, Markus, Daza Espinosa, Martha Cecilia

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Correlation between the Stereochemistry and Bioactivity in Octahedral Rhodium Prolinato Complexes von Rajaratnam, Rajathees, Martin, Elisabeth K, Dörr, Markus, Harms, Klaus, Casini, Angela, Meggers, Eric

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Finite-temperature effect in the O-acylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B von Valderrama, Daniel I.Barrera, Daza, Martha C., Doerr, Markus

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Concerted double proton-transfer electron-transfer between catechol and superoxide radical anionElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp03930a von Quintero-Saumeth, Jorge, Rincón, David A, Doerr, Markus, Daza, Martha C

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