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Computational Organic Chemistry

Peer-Reviewed Papers

2026
  1. 56.
    K. Chojnacki, T. Demuth, J. Faulkner, P. Guo, P. Bansal, H. Arshad, J. English, R.T. Peterson, D. Svatunek, R.M. Franzini*
    Click-to-Release Reactions for Tertiary Amines and Pyridines
    Journal of the American Chemical Society, 2026, DOI: 10.1021/jacs.5c22237
    Open Access
2025
  1. 55.
    S. Biswas, A. Löffler, P. Bansal, R.T. Peterson, D. Svatunek, R.M. Franzini*
    Combined Inductive and Dispersion Effects Enhance Bioorthogonal Reactivity of Tetrazines Toward Isonitriles
    Angewandte Chemie International Edition, 2025, e202501235, DOI: 10.1002/anie.202501235
    German version
    Open Access
  2. 54.
    I.V.J. Feiner, D. Svatunek, M. Pressler, T. Demuth, X. Guarrochena, J.H. Sterba, S. Dorudi, C. Pichler, C. Denk, T.L. Mindt*
    Towards DFO*12—Preliminary Results of a New Chelator for the Complexation of Actinium-225
    Pharmaceutics, 2025, 17, 320, DOI: 10.3390/pharmaceutics17030320
    Open Access
  3. 53.
    J. van Herck, M.V. Gil, K.M. Jablonka, A. Abrudan, A. Anker, M. Asgari, B. Blaiszik, L. Choudhury, C. Corminboeuf, H. Daglar, I.T. Foster, S. Garcia, M. Garvin, G. Godin, L.L. Good, J. Gu, N.X. Hu, X. Jin, T. Junkers, S. Keskin, T.P.J. Knowles, R. Laplaza, S. Majumdar, H. Mashhadimoslem, R.D. McIntosh, S.M. Moosavi, B. Mourino, F. Nerli, C. Pevida, N. Poudineh, M. Rajabi-Kochi, K.L. Saar, F.H. Saboor, M. Sagharichiha, K.J. Schmidt, J. Shi, D. Svatunek, M. Taddei, I. Tetko, D. Tolnai, S. Vahdatifar, J. Whitmer, F. Wieland, R. Willumeit-Romer, A. Zuttel, B. Smit*
    Assessment of Fine-Tuned Large Language Models for Real-World Chemistry and Material Science Applications
    Chemical Science, 2025, 16, 670-684, DOI: 10.1039/D4SC04401K
    Open Access
2024
  1. 52.
    R. Pourkaveh, D. Svatunek, M. Schnürch*
    Palladium-Catalyzed Ortho Alkoxylation of Oxazoline Derivatives: An Avenue to Reach Meta-Substituted Electron-Rich Arenes Exploiting Oxazoline as a Removeable Directing Group
    ACS Omega, 2024, 9, 44224-44232, DOI: 10.1021/acsomega.4c04389
    Open Access
  2. 51.
    M. Wilkovitsch, W. Kuba, P. Keppel, B. Sohr, A. Löffler, S. Kronister, A.F. del Castillo, M. Goldeck, R. Dzijak, M. Rahm, M. Vrabel, D. Svatunek, J. Carlson, H. Mikula*
    Transforming Aryl-Tetrazines into Bioorthogonal Scissors for Systematic Cleavage of trans-Cyclooctenes
    Angewandte Chemie International Edition, 2024, 64, e202411707, DOI: 10.1002/anie.202411707
    Open Access
  3. 50.
    P. Ma, D. Svatunek, Z. Zhu, D.L. Boger, X. Duan, K.N. Houk
    Computational Studies of Reactions of 1,2,4,5-Tetrazines with Enamines in MeOH and HFIP
    Journal of the American Chemical Society, 2024, 146, 18706-18713, DOI: 10.1021/jacs.4c06067
  4. 49.
    D. Svatunek*
    Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions
    Topics in Current Chemistry, 2024, 382, 17, DOI: 10.1007/s41061-024-00461-0
    Open Access
  5. 48.
    B. Herrmann, D. Svatunek*
    Directionality of Halogen-Bonds: Insights from 2D Energy Decomposition Analysis
    Chemistry – An Asian Journal, 2024, 19, e202301106, DOI: 10.1002/asia.202301106
    Part of the "Early Career Researchers Joint Special Collection 2023/2024"
    Open Access
  6. 47.
    J. Pecak, R.A. Talmazan, D. Svatunek, K. Kirchner, M. Podewitz*
    Is Mn(I) More Promising Than Fe(II)─A Comparison of Mn vs Fe Complexes for Olefin Metathesis
    Organometallics, 2024, 43, 457-466, DOI: 10.1021/acs.organomet.3c00398
    Open Access
  7. 46.
    D. Svatunek*, A. Murnauer, Z. Tan, K.N. Houk, K. Lang*
    How Cycloalkane Fusion Enhances the Cycloaddition Reactivity of Dibenzocyclooctynes
    Chemical Science, 2024, 6, 2229-2235, DOI: 10.1039/D3SC05789E
    Open Access
2023
  1. 45.
    M. Wilkovitsch, D. Svatunek, H. Mikula*, C. Denk*
    Post-radiolabeling thioether oxidation to enhance the bioorthogonal reactivity of 18F-tetrazines
    Monatshefte für Chemie – Chemical Monthly, 2023, 154, 1441-1457, DOI: 10.1007/s00706-023-03140-w
    Special issue in memoriam Fritz Sauter
    Young Scientists Best Paper Award - Springer/Nature
    Open Access
  2. 44.
    A. Haidinger, C. Dilly, R. Fischer, D. Svatunek, J. Uher, J. Hlina*
    To Bond or Not to Bond: Metal-Metal Interaction in Heterobimetallic Rare-Earth Metal-Silver Complexes
    Inorganic Chemistry, 2023, 62, 17713-17720, DOI: 10.1021/acs.inorgchem.3c02377
    Open Access
  3. 43.
    I. Fernández, F.M. Bickelhaupt, D. Svatunek*
    Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis
    Journal of Chemical Theory and Computation, 2023, 29, 7300-7306, DOI: 10.1021/acs.jctc.3c00907
    Open Access
  4. 42.
    D. Svatunek*
    “Holographic” Autostereoscopic Displays: A Perspective on Their Technology and Potential Impact in Chemistry
    Chemistry – A European Journal, 2023, 29, e202301746, DOI: 10.1002/chem.202301746
    Open Access
  5. 41.
    D. Svatunek, Konrad Chojnacki, Titas Deb, Hannah Eckvahl, K.N. Houk, Raphael M. Franzini*
    Orthogonal Inverse-Electron-Demand Cycloaddition Reactions Controlled by Frontier Molecular Orbital Interactions
    Organic Letters, 2023, 25, 6340-6345, DOI: 10.1021/acs.orglett.3c02265
    Open Access
  6. 40.
    N. Houszka, H. Mikula, D. Svatunek*
    Substituent Effects in Bioorthogonal Diels–Alder Reactions of 1,2,4,5-Tetrazines
    Chemistry – A European Journal, 2023, 29, e202300345, DOI: 10.1002/chem.202300345
    Top Downloaded Article
    Open Access
  7. 39.
    M. Steinacher, D. Svatunek, M. Weil, B. Mohaammadi, P. Gärtner*
    Synthesis and conformational analysis of a potentially super-armed glucuronidation donor
    Monatshefte für Chemie – Chemical Monthly, 2023, 154, 1405–1410, DOI: 10.1007/s00706-022-03009-4
    Open Access
2022
  1. 38.
    W. Kuba, B. Sohr, P. Keppel, D. Svatunek, V. Humhal, B. Stöger, M. Goldeck, J.C.T. Carlson, H. Mikula*
    Oxidative Desymmetrization Enables the Concise Synthesis of a trans-Cyclooctene Linker for Bioorthogonal Bond-Cleavage
    Chemistry – A European Journal, 2022, 29, e202203069, DOI: 10.1002/chem.202203069
    Open Access
  2. 37.
    A. Sengupta, B. Li, D. Svatunek, F. Liu*, K.N. Houk*
    Cycloaddition Reactivities Analyzed by Energy Decomposition Analyses and the Frontier Molecular Orbital Model
    Accounts of Chemical Research, 2022, 55, 2467-2479, DOI: 10.1021/acs.accounts.2c00343
  3. 36.
    Z. Wu, K.N. Houk, D.L. Boger*, D. Svatunek*
    Mechanistic Insights into the Reaction of Amidines with 1,2,3-Triazines and 1,2,3,5-Tetrazines
    Journal of the American Chemical Society, 2022, 144, 10921-10928, DOI: 10.1021/jacs.2c03726
    Open Access
  4. 35.
    D. Svatunek*, M. Wilkovitsch, L. Hartmann, K.N. Houk, H. Mikula*
    Uncovering the Key Role of Distortion in Bioorthogonal Tetrazine Tools That Defy the Reactivity/Stability Trade-Off
    Journal of the American Chemical Society, 2022, 144, 8171-8177, DOI: 10.1021/jacs.2c01056
    Open Access
  5. 34.
    U.M. Battisti, R. García-Vázquez, D. Svatunek, B. Herrmann, A. Löffler, H. Mikula, M.M. Herth*
    Synergistic Experimental and Computational Investigation of the Bioorthogonal Reactivity of Substituted Aryltetrazines
    Bioconjugate Chemistry, 2022, 33, 608-624, DOI: 10.1021/acs.bioconjchem.2c00042
    Open Access
2021
  1. 33.
    A. Turlik, K.N. Houk, D. Svatunek*
    Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines
    Journal of Organic Chemistry, 2021, 86, 13129-13133, DOI: 10.1021/acs.joc.1c01564
    Open Access
  2. 32.
    R. Garcia-Vazquez, U.M. Battisti, J.T. Jørgensen, V. Shalgunov, L. Hvass, D.L. Stares, I. Nymann Petersen, F. Crestey, A. Löffler, D. Svatunek, J.L. Kristensen, H. Mikula, A. Kjaer, M. Herth*
    Direct Aromatic 18F-Labeling of Highly Reactive Tetrazines for Pretargeted Bioorthogonal PET Imaging
    Chemical Science, 2021, 12, 11668-11675, DOI: 10.1039/D1SC02789A
    Open Access
  3. 31.
    M. Ramirez, D. Svatunek, F. Liu*, N.K. Garg*, K.N. Houk*
    Origins of Endo Selectivity in Diels–Alder Reactions of Cyclic Allene Dienophiles
    Angewandte Chemie International Edition, 2021, 60, 14989-14997, DOI: 10.1002/anie.202101809
  4. 30.
    L. De Pascalis, M. Yau, D. Svatunek, Z. Tan, S. Tekkam, K.N. Houk*, M.G. Finn*
    The Influence of Substitution on Thiol-Induced Oxanorbornadiene Fragmentation
    Organic Letters, 2021, 23, 3751-3754, DOI: 10.1021/acs.orglett.1c01164
  5. 29.
    P. Chen, P. Ma, X. He, D. Svatunek, F. Liu*, K.N. Houk*
    Computational Exploration of Ambiphilic Reactivity of Azides and Sustmann’s Paradigmatic Parabola
    The Journal of Organic Chemistry, 2021, 86, 5792-5804, DOI: 10.1021/acs.joc.1c00239
    Open Access
  6. 28.
    J. Stéen, J.T. Jørgensen, C. Denk, U.M. Battisti, K. Nørregaard, P. Edem, K. Bratteby, V. Shalgunov, M. Wilkovitsch, D. Svatunek, C.B.M. Poulie, L. Hvass, S. Marina, T. Wanek, R. Rossin, M. Robillard, J.L. Kristensen, H. Mikula*, A. Kjaer*, M. Herth*
    Lipophilicity and Click Reactivity Determine the Performance of Bioorthogonal Tetrazine Tools in Pretargeted in Vivo Chemistry
    ACS Pharmacology & Translational Science, 2021, 4, 824-833, DOI: 10.1021/acsptsci.1c00007
    Open Access
  7. 27.
    D. Svatunek, T. Hansen, K.N. Houk, T.A. Hamlin*
    How the Lewis Base F– Catalyzes the 1,3-Dipolar Cycloaddition between Carbon Dioxide and Nitrilimines
    The Journal of Organic Chemistry, 2021, 86, 4320-4325, DOI: 10.1021/acs.joc.0c02963
    Open Access
2020
  1. 26.
    I. Saha, E.K. Dang, D. Svatunek, K.N. Houk*, P.G. Harran*
    Computational generation of an annotated gigalibrary of synthesizable, composite peptidic macrocycles
    Proceedings of the National Academy of Sciences of the United States of America, 2020, 117, 24679-24690, DOI: 10.1073/pnas.2007304117
    UCLA Department of Chemistry & Biochemistry press release
    Open Access
  2. 25.
    K. Johann, D. Svatunek, C. Seidl, S. Rizzelli, T. Bauer, L. Braun, K. Koynov, H. Mikula, M. Barz*
    Tetrazine- and trans-Cyclooctene-functionalised Polypept(o)ides for Fast Bioorthogonal Tetrazine Ligation
    Polymer Chemistry, 2020, 11, 4396-4407, DOI: 10.1039/D0PY00375A
    Open Access
  3. 24.
    V.B. Delchev*, E. Horkel, D. Svatunek
    Excited-state photocycodimerization of 6-azauracil to oxazetidine cyclodimer: A mechanism elucidation in water surroundings
    Journal of Molecular Structure, 2020, 1205, 127571, DOI: 10.1016/j.molstruc.2019.127571
  4. 23.
    D. Svatunek, R.P. Pemberton, J.L. Mackay, P. Liu, K.N. Houk*
    Concerted [4+2] and Stepwise (2+2) Cycloadditions of Tetrafluoroethylene with Butadiene: DFT and DLPNO-UCCSD(T) Explorations
    The Journal of Organic Chemistry, 2020, 85, 3858-3864, DOI: 10.1021/acs.joc.0c00222
    Open Access
  5. 22.
    D. Svatunek, G. Eilenberger, C. Denk, D. Lumpi, C. Hametner, G. Allmaier, H. Mikula*
    Live Monitoring of Strain‐Promoted Azide Alkyne Cycloadditions in Complex Reaction Environments by Inline ATR‐IR Spectroscopy
    Chemistry – A European Journal, 2020, 26, 9851-9854, DOI: 10.1002/chem.201905478
    Part of the "Hot Topic: Click Chemistry" series
    Part of the "Young Chemists 2020" special selection
    Open Access
  6. 21.
    J. Tu, D. Svatunek, S. Parvez, H.J. Eckvahl, M. Xu, R. Peterson, K.N. Houk, R.M. Franzini*
    Isonitrile-responsive and Bioorthogonally Removable Tetrazine Protecting Groups
    Chemical Science, 2020, 11, 169-179, DOI: 10.1039/C9SC04649FK
    Selected as Edge Article
    Open Access
  7. 20.
    E.J.L. Stéen, J.T. Jørgensen, K. Johann, K. Nørregaard, B. Sohr, D. Svatunek, A. Birke, V. Shalgunov, P.E. Edem, R. Rossin, C. Seidl, F. Schmid, M.S. Robillard, J.L. Kristensen, H. Mikula, M. Barz*, A. Kjær*, M.M. Herth*
    Trans-cyclooctene-functionalized PeptoBrushes with improved reaction kinetics of the tetrazine ligation for pretargeted nuclear imaging
    ACS Nano, 2020, 14, 568-584, DOI: 10.1021/acsnano.9b06905
    Open Access
2019
  1. 19.
    S. Kramer, D. Svatunek, I. Alberg, B. Gräfen, S. Schmitt, L. Braun, A.H.A.M. van Onzen, R. Rossin, K. Koynov, H. Mikula, R. Zentel*
    HPMA-Based Nanoparticles for Fast, Bioorthogonal iEDDA Ligation
    Biomacromolecules, 2019, 20, 3786-3797, DOI: 10.1021/acs.biomac.9b00868
    Open Access
  2. 18.
    J. Weber, D. Svatunek, S. Krauter, G. Tegl, C. Hametner, P. Kosma, H. Mikula
    2-O-Benzyloxycarbonyl protected glycosyl donors: a revival of carbonate-mediated anchimeric assistance for diastereoselective glycosylation
    Chemical Communications, 2019, 55, 12543-12546, DOI: 10.1039/C9CC07194F
    Open Access
  3. 17.
    D. Svatunek*, K.N. Houk
    autoDIAS: A Python Tool for an Automated Distortion/Interaction Activation Strain Analysis
    Journal of Computational Chemistry, 2019, 40, 2509-2515, DOI: 10.1002/jcc.26023
    Open Access
  4. 16.
    J. Tu, D. Svatunek, S. Parvez, A.C. Liu, B.J. Levandowski, H.J. Eckvahl, R.T. Peterson, K.N. Houk, R.M. Franzini*
    Stable, Reactive and Orthogonal Tetrazines: Dispersion Forces Promote the Cycloaddition with Isonitriles
    Angewandte Chemie International Edition, 2019, 58, 9043-9048, DOI: 10.1002/anie.201903877
    Selected as Hot Paper
    Back Cover
  5. 15.
    B.J. Levandowski†, D. Svatunek†, B. Sohr, H. Mikula, K.N. Houk*
    Secondary Orbital Interactions Enhance the Reactivity of Alkynes in Diels-Alder Cycloadditions
    Journal of the American Chemical Society, 2019, 141, 2224-2227, DOI: 10.1021/jacs.8b13088
2018
  1. 14.
    D. Svatunek, N. Houszka, T.A. Hamlin, F.M. Bickelhaupt*, H. Mikula*
    Chemoselectivity of Tertiary Azides in Strain‐Promoted Alkyne‐Azide Cycloadditions
    Chemistry – A European Journal, 2018, 25, 754-758, DOI: 10.1002/chem.201805215
    Open Access
  2. 13.
    T.A. Hamlin*, D. Svatunek, S. Yu, L. Ridder, I. Infante, L. Visscher*, F.M. Bickelhaupt
    Elucidating the Trends in Reactivity of Aza‐1,3‐Dipolar Cycloadditions
    European Journal of Organic Chemistry, 2018, 2-3, 378-386, DOI: 10.1002/ejoc.201800572
    Top Downloaded Article
    Open Access
  3. 12.
    S. Yu, H.M. de Bruijn, D. Svatunek, T.A. Hamlin*, F.M. Bickelhaupt*
    Factors Controlling the Diels–Alder Reactivity of Hetero‐1,3‐Butadienes
    ChemistryOpen, 2018, 7, 995-1004, DOI: 10.1002/open.201800193
    Top Downloaded Article
    Open Access
  4. 11.
    E.P. Yankov, R.I. Bakalska, E. Horkel, D. Svatunek, V.B. Delchev*
    Experimental and theoretical study of the excited-state tautomerism of 6-azauracil in water surroundings
    Chemical Physics, 2018, 515, 663-671, DOI: 10.1016/j.chemphys.2018.07.022
  5. 10.
    S. Kronister, D. Svatunek, C. Denk, H. Mikula*
    Acylation-Mediated ‘Kinetic Turn-On’ of 3-Amino-1,2,4,5-tetrazines
    Synlett, 2018, 29, 1297-1302, DOI: 10.1055/s-0036-1591764
    Thieme News article: "Increasing Tetrazine Reactivity in the IEDDA Reaction"
2017
  1. 9.
    D. Svatunek, C. Denk, H. Mikula*
    A computational model to predict the Diels–Alder reactivity of aryl/alkyl-substituted tetrazines
    Monatshefte für Chemie – Chemical Monthly, 2017, 149, 833, DOI: 10.1007/s00706-017-2110-x
    Open Access
  2. 8.
    C. Denk, M. Wilkovitsch, P. Skrinjar, D. Svatunek, S. Mairinger, C. Kuntner, T. Filip, J. Fröhlich, T. Wanek, H. Mikula*
    [18F]Fluoroalkyl azides for rapid radiolabeling and (Re)investigation of their potential towards in vivo click chemistry
    Organic and Biomolecular Chemistry, 2017, 15, 5976-5982, DOI: 10.1039/C7OB00880E
    Open Access
2016
  1. 7.
    M. Wang, D. Svatunek, K. Rohlfing, Y. Liu, H. Wang, B. Giglio, H. Yuan, Z. Wu, Z. Li*, J. Fox*
    Conformationally Strained trans-Cyclooctene (sTCO) Enables the Rapid Construction of 18F-PET Probes via Tetrazine Ligation
    Theranostics, 2016, 6, 887-895, DOI: 10.7150/thno.14742
    Open Access
  2. 6.
    D. Svatunek, C. Denk, V. Rosecker, B. Sohr, C. Hametner, G. Allmaier, J. Fröhlich, H. Mikula*
    Efficient low-cost preparation of trans-cyclooctenes using a simplified flow setup for photoisomerization
    Monatshefte für Chemie – Chemical Monthly, 2016, 147, 579-585, DOI: 10.1007/s00706-016-1668-z
    Young Scientists Best Paper Award - Springer/Nature
    Open Access
  3. 5.
    C. Denk, D. Svatunek, S. Mairinger, J. Stanek, T. Filip, D. Matscheko, J. Fröhlich, C. Kuntner, T. Wanek, H. Mikula*
    Design, Synthesis, and Evaluation of a Low-Molecular-Weight 11C-Labeled Tetrazine for Pretargeted PET Imaging Applying Bioorthogonal in Vivo Click Chemistry
    Bioconjugate Chemistry, 2016, 27, 1707-1712, DOI: 10.1021/acs.bioconjchem.6b00234
2014
  1. 4.
    C. Denk, D. Svatunek, T. Filip, T. Wanek, D. Lumpi, J. Fröhlich, C. Kuntner*, H. Mikula*
    Development of a18F-Labeled Tetrazine with Favorable Pharmacokinetics for Bioorthogonal PET Imaging
    Angewandte Chemie International Edition, 2014, 53, 9655-9659, DOI: 10.1002/anie.201404277
    German version
    Inside Back Cover
    TU Wien press article (german)
  2. 3.
    H. Mikula*, D. Svatunek, P. Skrinjar, E. Horkel, C. Hametner, J. Fröhlich
    DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids
    Journal of Molecular Modeling, 2014, 20, 2181, DOI: 10.1007/s00894-014-2181-0
  3. 2.
    H. Mikula*, J. Weber, D. Svatunek, P. Skrinjar, G. Adam, R. Krska, C. Hametner, J. Fröhlich
    Synthesis of Zearalenone-16-β,D-Glucoside and Zearalenone-16-Sulfate: A Tale of Protecting Resorcylic Acid Lactones for Regiocontrolled Conjugation
    Beilstein Journal of Organic Chemistry, 2014, 10, 1129-1134, DOI: 10.3762/bjoc.10.112
    Open Access
2013
  1. 1.
    H. Mikula*, D. Svatunek, D. Lumpi, F. Glöcklhofer, C. Hametner, J. Fröhlich
    Practical and Efficient Large-Scale Preparation of Dimethyldioxirane
    Organic Process Research & Development, 2013, 17, 313-316, DOI: 10.1021/op300338q