Author Mata, Ricardo A.
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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
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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
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2023 | Journal Article |
Maximized axial helicity in a Pd 2 L 4 cage: inverse guest size-dependent compression and mesocate isomerism
Bloch, W. M.; Horiuchi, S.; Holstein, J. J.; Drechsler, C.; Wuttke, A.; Hiller, W. & Mata, R. A. et al. (2023)
Chemical Science, 14(6) pp. 1524-1531. DOI: https://doi.org/10.1039/D2SC06629G
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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
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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
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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
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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
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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
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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
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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
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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
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2022 | Journal Article
Trapping X‐ray Radiation Damage from Homolytic Se–C Bond Cleavage in BnSeSeBn Crystals (Bn=benzyl, CH2C6H5)
Schürmann, C. J.; Teuteberg, T. T.; Stückl, A. C.; Ruth, P. N.; Hecker, F.; Herbst-Irmer, R. & Mata, R. A. et al. (2022)
Angewandte Chemie International Edition,. DOI: https://doi.org/10.1002/anie.202203665
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2022 | Journal Article
Automated handling of complex chemical structures in Z ‐matrix coordinates—The chemcoord library
Weser, O.; Hein‐Janke, B. & Mata, R. A. (2022)
Journal of Computational Chemistry, art. jcc.27029. DOI: https://doi.org/10.1002/jcc.27029
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2022 | Journal Article
Anomeric stereoauxiliary cleavage of the C‐N bond of D‐glucosamine for the preparation of imidazo[1,5‐α]pyridines
Zeng, K.; Ye, J.; Meng, X.; Dechert, S.; Simon, M.; Gong, S. & Mata, R. A. et al. (2022)
Chemistry – A European Journal,. DOI: https://doi.org/10.1002/chem.202200648
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2022 | Journal Article |
Ligand Enabled Disproportionation of 1,2‐Diphenylhydrazine at a P(V)‐Center
Alcarazo, M.; Karnbrock, S. B. H.; Golz, C. & Mata, R. A. (2022)
Angewandte Chemie International Edition, 61(35) art. anie.202207450. DOI: https://doi.org/10.1002/anie.202207450
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2022 | Journal Article |
Widespread occurrence of covalent lysine–cysteine redox switches in proteins
Rabe von Pappenheim, F.; Wensien, M.; Ye, J.; Uranga, J. ; Irisarri, I. ; de Vries, J. & Funk, L.-M. et al. (2022)
Nature Chemical Biology, 18(4) pp. 368-375. DOI: https://doi.org/10.1038/s41589-021-00966-5
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2021 | Journal Article
In‐Fjord Substitution in Expanded Helicenes: Effects of the Insert on the Inversion Barrier and Helical Pitch
Suárez‐Pantiga, S.; Redero, P.; Aniban, X.; Simon, M.; Golz, C.; Mata, R. A. & Alcarazo, M. (2021)
Chemistry – A European Journal, art. chem.202102585. DOI: https://doi.org/10.1002/chem.202102585
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2021 | Journal Article
Dispersion forces in chirality recognition – a density functional and wave function theory study of diols
Aniban, X.; Hartwig, B.; Wuttke, A. & Mata, R. A. (2021)
Physical Chemistry Chemical Physics, 23(21) pp. 12093-12104. DOI: https://doi.org/10.1039/D1CP01225H
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2021 | Journal Article |
Theoretical Studies of the Acid–Base Equilibria in a Model Active Site of the Human 20S Proteasome
Uranga, J. ; Hasecke, L.; Proppe, J.; Fingerhut, J. & Mata, R. A. (2021)
Journal of Chemical Information and Modeling, 61(4) pp. 1942-1953. DOI: https://doi.org/10.1021/acs.jcim.0c01459
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