Author Mata, Ricardo A.

21 to 30 of 30 Items
  • 2023 | Journal Article
    ​ ​Pentafluorocyclopropanation of (Hetero)arenes Using Sulfonium Salts: Applications in Late‐Stage Functionalization​
    Feng, Z.; Riemann, L.; Guo, Z.; Herrero, D.; Simon, M.; Golz, C. & Mata, R. A. et al.​ (2023) 
    Angewandte Chemie International Edition, 62(35) art. e202306764​.​ DOI: https://doi.org/10.1002/anie.202306764 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​The first HyDRA challenge for computational vibrational spectroscopy​
    Fischer, T. L.; Bödecker, M.; Schweer, S. M.; Dupont, J.; Lepère, V.; Zehnacker-Rentien, A. & Suhm, M. A. et al.​ (2023) 
    Physical Chemistry, Chemical Physics, 25(33) pp. 22089​-22102​.​ DOI: https://doi.org/10.1039/D3CP01216F 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Revisiting the origin of the bending in group 2 metallocenes AeCp 2 (Ae = Be–Ba)​
    Sergeieva, T.; Demirer, T. I.; Wuttke, A.; Mata, R. A.; Schäfer, A.; Linker, G.-J. & Andrada, D. M.​ (2023) 
    Physical Chemistry, Chemical Physics, 25(30) pp. 20657​-20667​.​ DOI: https://doi.org/10.1039/D2CP05020J 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Benchmark experiments for numerical quantum chemistry​
    Mata, R. A.; Zehnacker-Rentien, A. & Suhm, M. A.​ (2023) 
    Physical Chemistry Chemical Physics,.​ DOI: https://doi.org/10.1039/D3CP90186F 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods​
    Hasecke, L. & Mata, R. A.​ (2023) 
    Journal of Chemical Theory and Computation, 19(22) pp. 8223​-8233​.​ DOI: https://doi.org/10.1021/acs.jctc.3c01055 
    ​Details  DOI 
  • 2023 | Journal Article | 
    ​ ​Modulating Secondary Structure Motifs through Photo‐labile Peptide Staples​
    Lāce, I.; Bazzi, S.; Uranga, J. ; Schirmacher, A.; Diederichsen, U.; Mata, R. A. & Simeth, N. A.​ (2023) 
    ChemBioChem, art. e202300270​.​ DOI: https://doi.org/10.1002/cbic.202300270 
    ​Details  DOI  PMID  PMC 
  • 2023 | Journal Article | 
    ​ ​Dynamic Protonation States Underlie Carbene Formation in ThDP-Dependent Enzymes: A Theoretical Study​
    Uranga, J. ; Rabe von Pappenheim, F.; Tittmann, K. & Mata, R. A.​ (2023) 
    The Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, art. acs.jpcb.3c03137​.​ DOI: https://doi.org/10.1021/acs.jpcb.3c03137 
    ​Details  DOI 
  • 2023 | Journal Article | 
    ​ ​The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis​
    Uranga, J.   & Mata, R. A.​ (2023) 
    Journal of Chemical Information and Modeling, 63(10) pp. 3118​-3127​.​ DOI: https://doi.org/10.1021/acs.jcim.3c00241 
    ​Details  DOI 
  • 2023 | Journal Article | 
    ​ ​5‐(Trifluorovinyl)dibenzothiophenium Triflate: Introducing the 1,1,2‐Trifluoroethylene Tether in Drug‐Like Structures​
    Feng, Z.; Marset, X.; Tostado, J.; Kircher, J.; She, Z.; Golz, C. & Mata, R. A. et al.​ (2023) 
    Chemistry: a European Journal, 29(18) art. chem.202203966​.​ DOI: https://doi.org/10.1002/chem.202203966 
    ​Details  DOI 
  • 2024 | Journal Article
    ​ ​Dispersion Control over Molecule Cohesion: Exploiting and Dissecting the Tipping Power of Aromatic Rings​
    Mata, R. A.; Zhanabekova, T.; Obenchain, D. A. & Suhm, M. A.​ (2024) 
    Accounts of Chemical Research, art. acs.accounts.3c00664​.​ DOI: https://doi.org/10.1021/acs.accounts.3c00664 
    ​Details  DOI 

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