Author Mata, Ricardo A.

• 2012 | Journal Article | 
  ​ ​A First-Principles-Based Potential for the Description of Alkaline Earth Metals​
  Dieterich, J. M.; Gerke, S. & Mata, R. A.​ (2012) 
  Journal of Atomic, Molecular, and Optical Physics, 2012 pp. 1​-8​.​ DOI: https://doi.org/10.1155/2012/648386 
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• 2014 | Journal Article
  ​ ​Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept​
  Kalz, K. F.; Brinkmeier, A.; Dechert, S. ; Mata, R. A. & Meyer, F.​ (2014) 
  Journal of the American Chemical Society, 136(47) pp. 16626​-16634​.​ DOI: https://doi.org/10.1021/ja509186d 
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• 2014 | Journal Article
  ​ ​Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer​
  Heger, M.; Suhm, M. A.   & Mata, R. A.​ (2014) 
  The Journal of Chemical Physics, 141(10) art. 101105​.​ DOI: https://doi.org/10.1063/1.4895728 
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• 2014 | Journal Article
  ​ ​Characterization of a Multicomponent Lithium Lithiate from a Combined X-Ray Diffraction, NMR Spectroscopy, and Computational Approach​
  Poeppler, A.-C.; Granitzka, M.; Herbst-Irmer, R. ; Chen, Y.-S.; Iversen, B. B.; John, M. & Mata, R. A. et al.​ (2014) 
  Angewandte Chemie International Edition, 53(48) pp. 13282​-13287​.​ DOI: https://doi.org/10.1002/anie.201406320 
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• 2014 | Journal Article
  ​ ​Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems​
  Andrejic, M.; Ryde, U.; Mata, R. A. & Soderhjelm, P.​ (2014) 
  ChemPhysChem, 15(15) pp. 3270​-3281​.​ DOI: https://doi.org/10.1002/cphc.201402379 
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• 2014 | Journal Article
  ​ ​Local Hybrid QM/QM Calculations of Reaction Pathways in Metallobiosites​
  Andrejic, M. & Mata, R. A.​ (2014) 
  Journal of Chemical Theory and Computation, 10(12) pp. 5397​-5404​.​ DOI: https://doi.org/10.1021/ct5008313 
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• 2015 | Journal Article
  ​ ​A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W​
  Li, J.; Andrejic, M.; Mata, R. A. & Ryde, U.​ (2015) 
  European Journal of Inorganic Chemistry,(21) pp. 3580​-3589​.​ DOI: https://doi.org/10.1002/ejic.201500209 
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• 2015 | Journal Article | 
  ​ ​Soft hydrogen bonds to alkenes: the methanol–ethene prototype under experimental and theoretical scrutiny​
  Heger, M.; Mata, R. A. & Suhm, M. A.​ (2015) 
  Chemical Science, 6(7) pp. 3738​-3745​.​ DOI: https://doi.org/10.1039/c5sc01002k 
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• 2015 | Journal Article
  ​ ​Helium Nanodroplet Study of the Hydrogen-Bonded OH Vibrations in HCl-H2O Clusters​
  Zischang, J.; Skyortsov, D.; Choi, M. Y.; Mata, R. A.; Suhm, M. A.   & Vilesov, A. F.​ (2015) 
  The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 119(11) pp. 2636​-2643​.​ DOI: https://doi.org/10.1021/jp509683g 
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• 2016 | Journal Article
  ​ ​Internal dynamics and guest binding of a sterically overcrowded host​
  Löffler, S.; Lübben, J.; Wuttke, A.; Mata, R. A.; John, M.; Dittrich, B. & Clever, G. H.​ (2016) 
  Chemical Science, 7(7) pp. 4676​-4684​.​ DOI: https://doi.org/10.1039/C6SC00985A 
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• 2017 | Journal Article
  ​ ​Visualizing Dispersion Interactions through the Use of Local Orbital Spaces​
  Wuttke, A. & Mata, R. A.​ (2017) 
  Journal of Computational Chemistry, 38(1) pp. 15​-23​.​ DOI: https://doi.org/10.1002/jcc.24508 
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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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• 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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• 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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