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 
  ​Details  DOI 

• 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
  ​ ​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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• 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
  ​ ​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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• 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 
  ​Details  DOI  WoS 

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