Prof. Dr. Ricardo A. Mata

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  • 2023 | Journal Article | 
    ​ ​Mechanisms of Cysteine‐Lysine Covalent Linkage ‐ The Role of Reactive Oxygen Species and Competition with Disulfide Bonds​
    Ye, J.; Bazzi, S.; Fritz, T.; Tittmann, K. ; Mata, R. A.   & Uranga, J. ​ (2023) 
    Angewandte Chemie. International Edition, art. e202304163​.​ DOI: https://doi.org/10.1002/anie.202304163 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Setting up the HyDRA blind challenge for the microhydration of organic molecules​
    Fischer, T. L.; Bödecker, M.; Zehnacker-Rentien, A.; Mata, R. A.   & Suhm, M. A. ​ (2022) 
    Physical Chemistry, Chemical Physics, 24(19) pp. 11442​-11454​.​ DOI: https://doi.org/10.1039/D2CP01119K 
    ​Details  DOI 
  • 2021 | Preprint | 
    ​ ​Setting up the HyDRA blind challenge for the microhydration of organic molecules​
    Fischer, T. L.; Bödecker, M.; Zehnacker-Rentien, A.; Mata, R. A.  & Suhm, M. A. ​ (2021). DOI: https://doi.org/10.26434/chemrxiv-2021-w8v42 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​The first microsolvation step for furans: New experiments and benchmarking strategies​
    Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A. ; Pérez, C.; Antony, J. & Auer, A. A. et al.​ (2020) 
    The Journal of Chemical Physics, 152(16) pp. 164303​.​ DOI: https://doi.org/10.1063/5.0004465 
    ​Details  DOI  PMID  PMC 
  • 2020 | Journal Article | Research Paper
    ​ ​Time-Resolved Spectroscopy of Photoinduced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues​
    Zimara, J.; Stevens, H.; Oswald, R.; Demeshko, S. ; Dechert, S. ; Mata, R. A.   & Meyer, F.  et al.​ (2020) 
    Inorganic Chemistry, 60(1) pp. 449​-459​.​ DOI: https://doi.org/10.1021/acs.inorgchem.0c03249 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​Photochemical Properties of Re(CO)3 Complexes with and without a Local Proton Source and Implications for CO2 Reduction Catalysis​
    Paul, L. A.; Röttcher, N. C.; Zimara, J.; Borter, J.-H.; Du, J.-P.; Schwarzer, D.   & Mata, R. A.  et al.​ (2020) 
    Organometallics, 39(13) pp. 2405​-2414​.​ DOI: https://doi.org/10.1021/acs.organomet.0c00240 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Electrophilic Cyanative Alkenylation of Arenes​
    Zhao, M.; Barrado, A. G.; Sprenger, K.; Golz, C. ; Mata, R. A.   & Alcarazo, M. ​ (2020) 
    Organic Letters, 22(13) pp. 4932​-4937​.​ DOI: https://doi.org/10.1021/acs.orglett.0c01204 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper | 
    ​ ​A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes​
    Römer, A.; Hasecke, L.; Blöchl, P.   & Mata, R. A. ​ (2020) 
    Molecules, 25(21) pp. 5176​.​ DOI: https://doi.org/10.3390/molecules25215176 
    ​Details  DOI 
  • 2020 | Journal Article | 
    ​ ​Ligand Protonation Triggers H2 Release from a Dinickel Dihydride Complex to Give a Doubly “T”‐Shaped Dinickel(I) Metallodiradical​
    Duan, P.-C.; Schulz, R. A.; Römer, A.; Van Kuiken, B. E.; Dechert, S. ; Demeshko, S.   & Cutsail, G. E. et al.​ (2020) 
    Angewandte Chemie. International Edition, 60(4) pp. 1891​-1896​.​ DOI: https://doi.org/10.1002/anie.202011494 
    ​Details  DOI 
  • 2020 | Journal Article | 
    ​ ​Critical Assessment of RAFT Equilibrium Constants: Theory Meets Experiment​
    Werner, M.; Oliveira, J. C. A.; Meiser, W.; Buback, M.   & Mata, R. A. ​ (2020) 
    Macromolecular Theory and Simulations, 29(5) pp. 2000022​.​ DOI: https://doi.org/10.1002/mats.202000022 
    ​Details  DOI 
  • 2019 | Journal Article | 
    ​ ​Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study​
    Forsting, T.; Zischang, J.; Suhm, M. A. ; Eckhoff, M.; Schröder, B.   & Mata, R. A. ​ (2019) 
    Physical Chemistry, Chemical Physics, 21(11) pp. 5989​-5998​.​ DOI: https://doi.org/10.1039/C9CP00399A 
    ​Details  DOI 
  • 2019 | Journal Article | 
    ​ ​Low-barrier hydrogen bonds in enzyme cooperativity​
    Dai, S.-B.; Funk, L. M. ; Rabe von Pappenheim, F.; Sautner, V.; Paulikat, M.; Schröder, B. & Uranga, J.  et al.​ (2019) 
    Nature, 573(7775) pp. 609​-613​.​ DOI: https://doi.org/10.1038/s41586-019-1581-9 
    ​Details  DOI  PMID  PMC 
  • 2019 | Journal Article
    ​ ​A high-throughput computational approach to UV-Vis spectra in protein mutants​
    Paulikat, M.; Mata, R. A.   & Gelabert, R.​ (2019) 
    Physical Chemistry Chemical Physics, 21(37) pp. 20678​-20692​.​ DOI: https://doi.org/10.1039/c9cp03908b 
    ​Details  DOI  PMID  PMC 
  • 2019 | Journal Article
    ​ ​Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes​
    Feldt, M.; Phung, Q. M.; Pierloot, K.; Mata, R. A.   & Harvey, J. N.​ (2019) 
    Journal of Chemical Theory and Computation, 15(2) pp. 922​-937​.​ DOI: https://doi.org/10.1021/acs.jctc.8b00963 
    ​Details  DOI  PMID  PMC 
  • 2019 | Journal Article
    ​ ​A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions​
    Teuteberg, T. L.; Eckhoff, M. & Mata, R. A. ​ (2019) 
    The Journal of Chemical Physics, 150(15) art. 154118​.​ DOI: https://doi.org/10.1063/1.5080427 
    ​Details  DOI  PMID  PMC 
  • 2018 | Journal Article
    ​ ​The furan microsolvation blind challenge for quantum chemical methods: First steps​
    Gottschalk, H. C.; Poblotzki, A.; Suhm, M. A. ; Al-Mogren, M. M.; Antony, J.; Auer, A. A. & Baptista, L. et al.​ (2018) 
    The Journal of Chemical Physics, 148(1) pp. 014301​.​ DOI: https://doi.org/10.1063/1.5009011 
    ​Details  DOI  PMID  PMC 
  • 2018 | Preprint
    ​ ​A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions​
    Mata, R. A. ; Eckhoff, M.& Teuteberg, T. L.​ (2018). DOI: https://doi.org/10.26434/chemrxiv.7326491 
    ​Details  DOI 
  • 2018 | Journal Article
    ​ ​Experimental charge density study on FLPs and a FLP reaction product​
    Schürmann, C. J.; Herbst-Irmer, R. ; Teuteberg, T. L.; Kratzert, D.; Erker, G.; Mata, R. A.   & Stalke, D. ​ (2018) 
    Zeitschrift für Kristallographie. Crystalline Materials, 233(9-10) pp. 723​-731​.​ DOI: https://doi.org/10.1515/zkri-2018-2061 
    ​Details  DOI 
  • 2018 | Journal Article | 
    ​ ​The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking​
    Bernhard, D.; Dietrich, F.; Fatima, M.; Pérez, C.; Gottschalk, H. C.; Wuttke, A. & Mata, R. A.  et al.​ (2018) 
    Beilstein Journal of Organic Chemistry, 14 pp. 1642​-1654​.​ DOI: https://doi.org/10.3762/bjoc.14.140 
    ​Details  DOI  PMID  PMC 
  • 2018 | Journal Article
    ​ ​All That Binds Is Not Gold—The Relative Weight of Aurophilic Interactions in Complex Formation​
    Wuttke, A.; Feldt, M. & Mata, R. A. ​ (2018) 
    The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 122(34) pp. 6918​-6925​.​ DOI: https://doi.org/10.1021/acs.jpca.8b06546 
    ​Details  DOI  PMID  PMC 
  • 2018 | Journal Article | 
    ​ ​QM/MM study of the reaction mechanism of sulfite oxidase​
    Caldararu, O.; Feldt, M.; Cioloboc, D.; van Severen, M.-C.; Starke, K.; Mata, R. A.   & Nordlander, E. et al.​ (2018) 
    Scientific Reports, 8(1) art. 4684​.​ DOI: https://doi.org/10.1038/s41598-018-22751-6 
    ​Details  DOI  PMID  PMC 
  • 2018 | Journal Article
    ​ ​Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems​
    Feldt, M. & Mata, R. A. ​ (2018) 
    Journal of Chemical Theory and Computation, 14(10) pp. 5192​-5202​.​ DOI: https://doi.org/10.1021/acs.jctc.8b00727 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article | Research Paper
    ​ ​Efficient parallelization of perturbative Monte Carlo QM/MM simulations in heterogeneous platforms​
    Miranda, S.; Feldt, J.; Pratas, F.; Mata, R. A. ; Roma, N. & Tomás, P.​ (2017) 
    The International Journal of High Performance Computing Applications, 31(6) pp. 499​-516​.​ DOI: https://doi.org/10.1177/1094342016649420 
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​Temperature-Dependent Dynamics of Push-Pull Rotor Systems Based on Acridinylidene Cyanoacetic Esters​
    Krick, M. ; Holstein, J. J. ; Wuttke, A.; Mata, R. A.   & Clever, G. H.​ (2017) 
    European Journal of Organic Chemistry, 2017(34) pp. 5141​-5146​.​ DOI: https://doi.org/10.1002/ejoc.201700873 
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​Quantenchemische Methoden im Leistungsvergleich: Stimmt die Richtung noch?​
    Mata, R. A.   & Suhm, M. A. ​ (2017) 
    Angewandte Chemie, 129(37) pp. 11155​-11163​.​ DOI: https://doi.org/10.1002/ange.201611308 
    ​Details  DOI 
  • 2017 | Journal Article | 
    ​ ​Lipoxygenase 2 from Cyanothece sp. controls dioxygen insertion by steric shielding and substrate fixation​
    Newie, J.; Neumann, P. ; Werner, M.; Mata, R. A. ; Ficner, R.   & Feussner, I. ​ (2017) 
    Scientific Reports, 7(1) art. 2069​.​ DOI: https://doi.org/10.1038/s41598-017-02153-w 
    ​Details  DOI 
  • 2017 | Journal Article
    ​ ​Pairwise H2/D2 Exchange and H2 Substitution at a Bimetallic Dinickel(II) Complex Featuring Two Terminal Hydrides​
    Manz, D.-H.; Duan, P.-C.; Dechert, S. ; Demeshko, S. ; Oswald, R.; John, M.   & Mata, R. A.  et al.​ (2017) 
    Journal of the American Chemical Society, 139(46) pp. 16720​-16731​.​ DOI: https://doi.org/10.1021/jacs.7b08629 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article
    ​ ​Theoretical Studies of the Electronic Absorption Spectra of Thiamin Diphosphate in Pyruvate Decarboxylase​
    Paulikat, M.; Wechsler, C.; Tittmann, K.   & Mata, R. A. ​ (2017) 
    Biochemistry, 56(13) pp. 1854​-1864​.​ DOI: https://doi.org/10.1021/acs.biochem.6b00984 
    ​Details  DOI  PMID  PMC  WoS 
  • 2017 | Journal Article
    ​ ​High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation​
    Vogt-Geisse, S.; Mata, R. A.   & Toro-Labbe, A.​ (2017) 
    Physical Chemistry, Chemical Physics, 19(13) pp. 8989​-8999​.​ DOI: https://doi.org/10.1039/c7cp00809k 
    ​Details  DOI  PMID  PMC  WoS 
  • 2017 | Journal Article | 
    ​ ​Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?​
    Mata, R. A.   & Suhm, M. A. ​ (2017) 
    Angewandte Chemie. International Edition, 56(37) pp. 11011​-11018​.​ DOI: https://doi.org/10.1002/anie.201611308 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article | Research Paper
    ​ ​Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program​
    Feldt, J.; Miranda, S.; Pratas, F.; Roma, N.; Tomás, P. & Mata, R. A. ​ (2017) 
    The Journal of Chemical Physics, 147(24) art. 244105​.​ DOI: https://doi.org/10.1063/1.5009820 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article
    ​ ​Influence of size, shape, heteroatom content and dispersive contributions on guest binding in a coordination cage​
    Löffler, S.; Wuttke, A.; Zhang, B.; Holstein, J. J. ; Mata, R. A.   & Clever, G. H.​ (2017) 
    Chemical Communications, 53(87) pp. 11933​-11936​.​ DOI: https://doi.org/10.1039/c7cc04855f 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article | Research Paper
    ​ ​Dinuclear Rhenium Complex with a Proton Responsive Ligand as a Redox Catalyst for the Electrochemical CO2 Reduction​
    Wilting, A. ; Stolper, T.; Mata, R. A.   & Siewert, I. ​ (2017) 
    Inorganic Chemistry, 56(7) pp. 4176​-4185​.​ DOI: https://doi.org/10.1021/acs.inorgchem.7b00178 
    ​Details  DOI  PMID  PMC  WoS 
  • 2017 | Journal Article
    ​ ​Manganese(I)-Catalyzed Dispersion-Enabled C−H/C−C Activation​
    Meyer, T. H. ; Liu, W.; Feldt, M.; Wuttke, A.; Mata, R. A.   & Ackermann, L. ​ (2017) 
    Chemistry: a European Journal, 23(23) pp. 5443​-5447​.​ DOI: https://doi.org/10.1002/chem.201701191 
    ​Details  DOI  PMID  PMC  WoS 
  • 2016 | Book Chapter
    ​ ​Computational Studies of Molybdenum and Tungsten Enzymes​
    Ryde, U.; Dong, G.; Li, J.-L.; Feldt, M.& Mata, R. A. ​ (2016)
    In: Molybdenum and tungsten enzymes: spectroscopic and theoretical investigations pp. 275​-321.  DOI: https://doi.org/10.1039/9781782628842-00275 
    ​Details  DOI 
  • 2016 | Journal Article
    ​ ​Highly selective and sensitive fluorescence detection of Zn2+ and Cd2+ ions by using an acridine sensor​
    Visscher, A.; Bachmann, S. ; Schnegelsberg, C.; Teuteberg, T. L.; Mata, R. A.   & Stalke, D. ​ (2016) 
    Dalton Transactions, 45(13) pp. 5689​-5699​.​ DOI: https://doi.org/10.1039/C6DT00557H 
    ​Details  DOI  PMID  PMC  WoS 
  • 2016 | Journal Article
    ​ ​The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design​
    Schrader, J.; Henneberg, F.; Mata, R. A. ; Tittmann, K. ; Schneider, T. R.; Stark, H.   & Bourenkov, G. P. et al.​ (2016) 
    Science, 353(6299) pp. 594​-598​.​ DOI: https://doi.org/10.1126/science.aaf8993 
    ​Details  DOI  PMID  PMC  WoS 
  • 2016 | Journal Article
    ​ ​Solution Structures of Hauser Base (Pr2NMgCI)-Pr-i and Turbo-Hauser Base (Pr2NMgCl)-Pr-i center dot LiCI in THE and the Influence of LiCI on the Schlenk-Equilibrium​
    Neufeld, R.; Teuteberg, T. L.; Herbst-Irmer, R. ; Mata, R. A.   & Stalke, D. ​ (2016) 
    Journal of the American Chemical Society, 138(14) pp. 4796​-4806​.​ DOI: https://doi.org/10.1021/jacs.6b00345 
    ​Details  DOI  PMID  PMC  WoS 
  • 2015 | Journal Article | 
    ​ ​Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol.​
    Heger, M.; Otto, K. E.; Mata, R. A.   & Suhm, M. A. ​ (2015) 
    Physical Chemistry, Chemical Physics, 17(15) pp. 9899​-9909​.​ DOI: https://doi.org/10.1039/c4cp05868b 
    ​Details  DOI  PMID  PMC  WoS 
  • 2014 | Journal Article
    ​ ​A quantum-mechanical study of the reaction mechanism of sulfite oxidase​
    van Severen, M.-C.; Andrejic, M.; Li, J.-L.; Starke, K.; Mata, R. A. ; Nordlander, E. & Ryde, U.​ (2014) 
    JBIC Journal of Biological Inorganic Chemistry, 19(7) pp. 1165​-1179​.​ DOI: https://doi.org/10.1007/s00775-014-1172-z 
    ​Details  DOI  PMID  PMC  WoS 
  • 2014 | Journal Article
    ​ ​Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies​
    Mikulskis, P.; Cioloboc, D.; Andrejic, M.; Khare, S.; Brorsson, J.; Genheden, S. & Mata, R. A.  et al.​ (2014) 
    Journal of Computer-Aided Molecular Design, 28(4) pp. 375​-400​.​ DOI: https://doi.org/10.1007/s10822-014-9739-x 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Journal Article | Research Paper | 
    ​ ​The last globally stable extended alkane​
    Luettschwager, N. O. B. ; Wassermann, T. N.; Mata, R. A.   & Suhm, M. A. ​ (2013) 
    Angewandte Chemie. International Edition, 52(1) pp. 463-6​-466​.​ DOI: https://doi.org/10.1002/anie.201202894 
    ​Details  DOI  PMID  PMC 
  • 2013 | Journal Article | 
    ​ ​Das letzte Alkan mit gestreckter Grundzustandskonformation​
    Lüttschwager, N. O. B. ; Wassermann, T. N.; Mata, R. A.   & Suhm, M. A. ​ (2013) 
    Angewandte Chemie, 125(1) pp. 482​-485​.​ DOI: https://doi.org/10.1002/ange.201202894 
    ​Details  DOI 
  • 2013 | Journal Article
    ​ ​Reaction of N-Heterocyclic Silylenes with Thioketone: Formation of SiliconSulfur Three (Si-C-S)- and Five (Si-C-C-C-S)-Membered Ring Systems​
    Azhakar, R.; Ghadwal, R. S. ; Roesky, H. W. ; Mata, R. A. ; Wolf, H.; Herbst-Irmer, R.   & Stalke, D. ​ (2013) 
    Chemistry: a European Journal, 19(11) pp. 3715​-3720​.​ DOI: https://doi.org/10.1002/chem.201203242 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Journal Article | 
    ​ ​Heteroaromaticity approached by charge density investigations and electronic structure calculations​
    Hey, J.; Leusser, D.; Kratzert, D.; Fliegl, H.; Dieterich, J. M.; Mata, R. A.   & Stalke, D. ​ (2013) 
    Physical Chemistry, Chemical Physics, 15(47) pp. 20600​-20610​.​ DOI: https://doi.org/10.1039/c3cp53756k 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Journal Article
    ​ ​Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction​
    Li, J.-L.; Mata, R. A.   & Ryde, U.​ (2013) 
    Journal of Chemical Theory and Computation, 9(3) pp. 1799​-1807​.​ DOI: https://doi.org/10.1021/ct301094r 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Journal Article | 
    ​ ​Relative anion binding affinity in a series of interpenetrated coordination cages​
    Frank, M.; Dieterich, J. M.; Freye, S.; Mata, R. A.   & Clever, G. H. ​ (2013) 
    Dalton Transactions, 42(45) pp. 15906​-15910​.​ DOI: https://doi.org/10.1039/c3dt51709h 
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  • 2013 | Journal Article
    ​ ​The Layered Structure of [Na(NH3)(4)][Indenide] Containing a Square-Planar Na(NH3)(4)(+) Cation​
    Michel, R.; Nack, T.; Neufeld, R.; Dieterich, J. M.; Mata, R. A.   & Stalke, D. ​ (2013) 
    Angewandte Chemie International Edition, 52(2) pp. 734​-738​.​ DOI: https://doi.org/10.1002/anie.201207082 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Conference Paper
    ​ ​Accelerating the computation of induced dipoles for molecular mechanics with dataflow engines​
    Pratas, F.; Oriato, D.; Pell, O.; Mata, R. A.   & Sousa, L.​ (2013)
    ​Proceedings - 21st Annual International IEEE Symposium on Field-Programmable Custom Computing Machines, FCCM 2013 pp. 177​-180. ​2013 IEEE 21st Annual International Symposium on Field-Programmable Custom Computing Machines​, Seattle, WA, USA.
    IEEE. DOI: https://doi.org/10.1109/FCCM.2013.34 
    ​Details  DOI 
  • 2013 | Journal Article
    ​ ​Preorganized anion traps for exploiting anion-π interactions: An experimental and computational study​
    Bretschneider, A.; Andrada, D. M.; Dechert, S. ; Meyer, S.; Mata, R. A.   & Meyer, F. ​ (2013) 
    Chemistry: a European Journal, 19(50) pp. 16988​-17000​.​ DOI: https://doi.org/10.1002/chem.201302598 
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  • 2013 | Journal Article
    ​ ​Study of ligand effects in aurophilic interactions using local correlation methods​
    Andrejic, M. & Mata, R. A. ​ (2013) 
    Physical Chemistry, Chemical Physics, 15(41) pp. 18115​-18122​.​ DOI: https://doi.org/10.1039/c3cp52931b 
    ​Details  DOI  PMID  PMC  WoS 
  • 2013 | Journal Article
    ​ ​Strong Intermolecular Interactions Shaping a Small Piano-Stool Complex​
    Hey, J.; Andrada, D. M.; Michel, R.; Mata, R. A.   & Stalke, D. ​ (2013) 
    Angewandte Chemie International Edition, 52(39) pp. 10365​-10369​.​ DOI: https://doi.org/10.1002/anie.201304498 
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  • 2013 | Journal Article
    ​ ​Effects of Metal Coordination on the pi-System of the 2,5-Bis-{(pyrrolidino)-methyl}-pyrrole Pincer Ligand​
    Maass, C.; Andrada, D. M.; Mata, R. A. ; Herbst-Irmer, R.   & Stalke, D. ​ (2013) 
    Inorganic Chemistry, 52(16) pp. 9539​-9548​.​ DOI: https://doi.org/10.1021/ic401192x 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Computation of Induced Dipoles in Molecular Mechanics Simulations Using Graphics Processors​
    Pratas, F.; Sousa, L.; Dieterich, J. M. & Mata, R. A. ​ (2012) 
    Journal of Chemical Information and Modeling, 52(5) pp. 1159​-1166​.​ DOI: https://doi.org/10.1021/ci200564x 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Study of Specific Ion-Amino Acid Interactions through the Use of Local Correlation Methods​
    Oliveira, J. C. A.; Feldt, J.; Galamba, N. & Mata, R. A. ​ (2012) 
    The Journal of Physical Chemistry A, 116(22) pp. 5464​-5471​.​ DOI: https://doi.org/10.1021/jp301516b 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Application of local second-order Møller-plesset perturbation theory to the study of structures in solution​
    Dieterich, J. M.; Oliveira, J. C. A. & Mata, R. A. ​ (2012) 
    Journal of Chemical Theory and Computation, 8(9) pp. 3053​-3060​.​ DOI: https://doi.org/10.1021/ct300009n 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Atomdroid: A Computational Chemistry Tool for Mobile Platforms​
    Feldt, J.; Mata, R. A.   & Dieterich, J. M.​ (2012) 
    Journal of Chemical Information and Modeling, 52(4) pp. 1072​-1078​.​ DOI: https://doi.org/10.1021/ci2004219 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Monomeric Sn(II) and Ge(II) hydrides supported by a tridentate pincer-based ligand​
    Khan, S.; Samuel, P. P. ; Michel, R.; Dieterich, J. M.; Mata, R. A. ; Demers, J.-P. & Lange, A.  et al.​ (2012) 
    Chemical Communications, 48(40) pp. 4890​-4892​.​ DOI: https://doi.org/10.1039/c2cc31214j 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​A push-and-pull model for allosteric anion binding in cage complexes​
    Dieterich, J. M.; Clever, G. H.   & Mata, R. A. ​ (2012) 
    Physical Chemistry Chemical Physics, 14(37) pp. 12746​-12749​.​ DOI: https://doi.org/10.1039/c2cp41793f 
    ​Details  DOI  PMID  PMC  WoS 
  • 2012 | Journal Article
    ​ ​Structural diversity in sodium doped water trimers​
    Forck, R. M.; Dieterich, J. M.; Pradzynski, C. C.; Huchting, A. L.; Mata, R. A.   & Zeuch, T. ​ (2012) 
    Physical Chemistry, Chemical Physics, 14(25) pp. 9054​-9057​.​ DOI: https://doi.org/10.1039/c2cp41066d 
    ​Details  DOI  PMID  PMC  WoS 
  • 2011 | Journal Article
    ​ ​Visualize molecules traveling and modeling​
    Dieterich, J. M. & Mata, R. A. ​ (2011) 
    NACHRICHTEN AUS DER CHEMIE, 59(11) pp. 1068​-1069​.​
    ​Details  WoS 
  • 2011 | Journal Article
    ​ ​Visualizing and modeling molecules is underway ​
    Dieterich, J. M. & Mata, R. A. ​ (2011) 
    Nachrichten aus der Chemie, 59(11) pp. 1068​-1069​.​ DOI: https://doi.org/10.1002/nadc.201190099 
    ​Details  DOI 
  • 2011 | Journal Article
    ​ ​Synthesis and structural characterization of homochiral homo-oligomers of parent cis- and trans-furanoid-β-amino acids​
    Pandey, S. K.; Jogdand, G. F.; Oliveira, J. C. A.; Mata, R. A. ; Rajamohanan, P. R. & Ramana, C. V.​ (2011) 
    Chemistry: a European Journal, 17(46) pp. 12946​-12954​.​ DOI: https://doi.org/10.1002/chem.201101855 
    ​Details  DOI 
  • 2011 | Journal Article
    ​ ​Photoionization of CH3N3 Produces 3B(2) N-3(-) : A Theoretical and Experimental Study of the Ion-Pair Channel​
    Quinto-Hernandez, A.; Lee, Y. Y.; Huang, T.-P.; Pan, W.-C.; Mata, R. A.   & Wodtke, A. M. ​ (2011) 
    The Journal of Physical Chemistry Letters, 2(18) pp. 2311​-2315​.​ DOI: https://doi.org/10.1021/jz200914g 
    ​Details  DOI  WoS 
  • 2011 | Journal Article
    ​ ​A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion​
    Sen, S. S.; Hey, J.; Eckhardt, M.; Herbst-Irmer, R. ; Maedl, E.; Mata, R. A.   & Roesky, H. W.  et al.​ (2011) 
    Angewandte Chemie International Edition, 50(52) pp. 12510​-12513​.​ DOI: https://doi.org/10.1002/anie.201104146 
    ​Details  DOI  PMID  PMC  WoS 
  • 2011 | Journal Article | 
    ​ ​Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?​
    Ryde, U.; Mata, R. A.   & Grimme, S.​ (2011) 
    Dalton Transactions, 40(42) pp. 11176​-11183​.​ DOI: https://doi.org/10.1039/c1dt10867k 
    ​Details  DOI  PMID  PMC  WoS 
  • 2011 | Journal Article
    ​ ​Preparation of RSn(I)-Sn(I)R with Two Unsymmetrically Coordinated Sn(I) Atoms and Subsequent Gentle Activation of P-4​
    Khan, S.; Michel, R.; Dieterich, J. M.; Mata, R. A. ; Roesky, H. W. ; Demers, J.-P. & Lange, A.  et al.​ (2011) 
    Journal of the American Chemical Society, 133(44) pp. 17889​-17894​.​ DOI: https://doi.org/10.1021/ja207538g 
    ​Details  DOI  PMID  PMC  WoS 
  • 2011 | Journal Article
    ​ ​An incremental correlation approach to excited state energies based on natural transition/localized orbitals​
    Mata, R. A.   & Stoll, H.​ (2011) 
    The Journal of Chemical Physics, 134(3) art. 034122​.​ DOI: https://doi.org/10.1063/1.3522881 
    ​Details  DOI  PMID  PMC  WoS 
  • 2010 | Conference Paper
    ​ ​Iterative induced dipoles computation for molecular mechanics on GPUs​
    Pratas, F.; Mata, R. A.   & Sousa, L.​ (2010)
    ​Proceedings of the 3rd Workshop on General-Purpose Computation on Graphics Processing Units p. 111. ​3rd Workshop on General-Purpose Computation on Graphics Processing​, Pittsburgh Pennsylvania USA. DOI: https://doi.org/10.1145/1735688.1735708 
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes​
    Mata, R. A. ​ (2010) 
    Physical Chemistry, Chemical Physics, 12(19) pp. 5041​-5052​.​ DOI: https://doi.org/10.1039/b918608e 
    ​Details  DOI  PMID  PMC  WoS 
  • 2010 | Journal Article
    ​ ​Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations​
    Dieterich, J. M.; Werner, H.-J.; Mata, R. A. ; Metz, S. & Thiel, W.​ (2010) 
    The Journal of Chemical Physics, 132(3) art. 035101​.​ DOI: https://doi.org/10.1063/1.3280164 
    ​Details  DOI  PMID  PMC  WoS 
  • 2010 | Journal Article
    ​ ​Assessing the accuracy of many-body expansions for the computation of solvatochromic shifts​
    Mata, R. A. ​ (2010) 
    Molecular Physics, 108(3-4) pp. 381​-392​.​ DOI: https://doi.org/10.1080/00268970903499144 
    ​Details  DOI  WoS 
  • 2009 | Journal Article
    ​ ​A simple one-body approach to the calculation of the first electronic absorption band of water​
    Mata, R. A. ; Stoll, H. & Cabral, B. J. C.​ (2009) 
    Journal of Chemical Theory and Computation, 5(7) pp. 1829​-1837​.​ DOI: https://doi.org/10.1021/ct9001653 
    ​Details  DOI 
  • 2009 | Journal Article
    ​ ​Electronic excitation of Cl- in liquid water and at the surface of a cluster: a sequential born - oppenheimer molecular dynamics/quantum mechanics approach​
    Galamba, N.; Mata, R. A.   & Costa Cabral, B. J.​ (2009) 
    The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 113(52) pp. 14684​-14690​.​ DOI: https://doi.org/10.1021/jp904687k 
    ​Details  DOI 
  • 2009 | Journal Article
    ​ ​Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach​
    Mata, R. A. ; Costa Cabral, B. J.; Millot, C.; Coutinho, K. & Canuto, S.​ (2009) 
    The Journal of Chemical Physics, 130(1) pp. 014505​.​ DOI: https://doi.org/10.1063/1.3054184 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Incremental expansions for SCF interaction energies: A comparison for hydrogen-bonded clusters​
    Mata, R. A.   & Stoll, H.​ (2008) 
    Chemical Physics Letters, 465(1-3) pp. 136​-141​.​ DOI: https://doi.org/10.1016/j.cplett.2008.09.050 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Correlation regions within a localized molecular orbital approach​
    Mata, R. A. ; Werner, H.-J. & Schütz, M.​ (2008) 
    The Journal of Chemical Physics, 128(14) art. 144106​.​ DOI: https://doi.org/10.1063/1.2884725 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase​
    Mata, R. A. ; Werner, H.-J.; Thiel, S. & Thiel, W.​ (2008) 
    The Journal of Chemical Physics, 128(2) art. 025104​.​ DOI: https://doi.org/10.1063/1.2823055 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​The accuracy of local MP2 methods for conformational energies​
    Kaminsky, J.; Mata, R. A. ; Werner, H.-J. & Jensen, F.​ (2008) 
    Molecular Physics, 106(15) pp. 1899​-1906​.​ DOI: https://doi.org/10.1080/00268970802360355 
    ​Details  DOI 
  • 2007 | Journal Article
    ​ ​Local correlation methods with a natural localized molecular orbital basis​
    Mata, R. A.   & Werner, H.-J.​ (2007) 
    Molecular Physics, 105(19-22) pp. 2753​-2761​.​ DOI: https://doi.org/10.1080/00268970701628209 
    ​Details  DOI 
  • 2006 | Journal Article
    ​ ​High-accuracy computation of reaction barriers in enzymes​
    Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A. ; Mulholland, A. J.; Ranaghan, K. E. & Schütz, M. et al.​ (2006) 
    Angewandte Chemie. International Edition, 45(41) pp. 6856​-6859​.​ DOI: https://doi.org/10.1002/anie.200602711 
    ​Details  DOI 
  • 2006 | Journal Article
    ​ ​Calculation of smooth potential energy surfaces using local electron correlation methods​
    Mata, R. A.   & Werner, H.-J.​ (2006) 
    The Journal of Chemical Physics, 125(18) art. 184110​.​ DOI: https://doi.org/10.1063/1.2364487 
    ​Details  DOI 
  • 2005 | Journal Article
    ​ ​Comparative calculations for the A-frame molecules [S(MPH3) 2] (M = Cu, Ag, Au) at levels up to CCSD(T)​
    Riedel, S.; Pyykkö, P.; Mata, R. A.   & Werner, H.-J.​ (2005) 
    Chemical Physics Letters, 405(1-3) pp. 148​-152​.​ DOI: https://doi.org/10.1016/j.cplett.2005.02.013 
    ​Details  DOI 
  • 2004 | Journal Article
    ​ ​Structural, energetic, and electronic properties of (CH3CN) 2-8 clusters by density functional theory​
    Mata, R. A. ​ (2004) 
    Journal of Molecular Structure. Theochem, 673(1-3) pp. 155​-164​.​ DOI: https://doi.org/10.1016/j.theochem.2003.12.011 
    ​Details  DOI 

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