Prof. Dr. Ricardo A. Mata

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  • 2023 | Journal Article | 
    ​ ​Ye J, Bazzi S, Fritz T, Tittmann K, Mata RA, Uranga J. ​Mechanisms of Cysteine‐Lysine Covalent Linkage ‐ The Role of Reactive Oxygen Species and Competition with Disulfide Bonds​. ​​Angewandte Chemie. International Edition. ​2023;. ​doi:10.1002/anie.202304163. 
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  • 2022 | Journal Article | 
    ​ ​Fischer TL, Bödecker M, Zehnacker-Rentien A, Mata RA, Suhm MA. ​Setting up the HyDRA blind challenge for the microhydration of organic molecules​. ​​Physical Chemistry, Chemical Physics. ​2022;​24​(19):​​11442​-11454​. ​doi:10.1039/D2CP01119K. 
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  • 2021 | Preprint | 
    ​ ​Fischer TL, Bödecker M, Zehnacker-Rentien A, Mata RA, Suhm MA. ​Setting up the HyDRA blind challenge for the microhydration of organic molecules​. ​​2021. Available from: https://doi.org/10.26434/chemrxiv-2021-w8v42​
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  • 2020 | Journal Article
    ​ ​Gottschalk HC, Poblotzki A, Fatima M, Obenchain DA, Pérez C, Antony J, et al. ​The first microsolvation step for furans: New experiments and benchmarking strategies​. ​​The Journal of Chemical Physics. ​2020;​152​(16):​​164303​. ​doi:10.1063/5.0004465. 
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  • 2020 | Journal Article | Research Paper
    ​ ​Zimara J, Stevens H, Oswald R, Demeshko S, Dechert S, Mata RA, et al. ​Time-Resolved Spectroscopy of Photoinduced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues​. ​​Inorganic Chemistry. ​2020;​60​(1):​​449​-459​. ​doi:10.1021/acs.inorgchem.0c03249. 
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  • 2020 | Journal Article | Research Paper
    ​ ​Paul LA, Röttcher NC, Zimara J, Borter, Jan-Hendrik, Du, Jia-Pei, Schwarzer D, et al. ​Photochemical Properties of Re(CO)3 Complexes with and without a Local Proton Source and Implications for CO2 Reduction Catalysis​. ​​Organometallics. ​2020;​39​(13):​​2405​-2414​. ​doi:10.1021/acs.organomet.0c00240. 
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  • 2020 | Journal Article
    ​ ​Zhao M, Barrado AG, Sprenger K, Golz C, Mata RA, Alcarazo M. ​Electrophilic Cyanative Alkenylation of Arenes​. ​​Organic Letters. ​2020;​22​(13):​​4932​-4937​. ​doi:10.1021/acs.orglett.0c01204. 
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  • 2020 | Journal Article | Research Paper | 
    ​ ​Römer A, Hasecke L, Blöchl P, Mata RA. ​A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes​. ​​Molecules. ​2020;​25​(21):​​5176​. ​doi:10.3390/molecules25215176. 
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  • 2020 | Journal Article | 
    ​ ​Duan, Peng-Cheng, Schulz RA, Römer A, Van Kuiken BE, Dechert S, Demeshko S, et al. ​Ligand Protonation Triggers H2 Release from a Dinickel Dihydride Complex to Give a Doubly “T”‐Shaped Dinickel(I) Metallodiradical​. ​​Angewandte Chemie. International Edition. ​2020;​60​(4):​​1891​-1896​. ​doi:10.1002/anie.202011494. 
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  • 2020 | Journal Article | 
    ​ ​Werner M, Oliveira JCA, Meiser W, Buback M, Mata RA. ​Critical Assessment of RAFT Equilibrium Constants: Theory Meets Experiment​. ​​Macromolecular Theory and Simulations. ​2020;​29​(5):​​2000022​. ​doi:10.1002/mats.202000022. 
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  • 2019 | Journal Article | 
    ​ ​Forsting T, Zischang J, Suhm MA, Eckhoff M, Schröder B, Mata RA. ​Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study​. ​​Physical Chemistry, Chemical Physics. ​2019;​21​(11):​​5989​-5998​. ​doi:10.1039/C9CP00399A. 
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  • 2019 | Journal Article | 
    ​ ​Dai, Shao-Bo, Funk LM, Rabe von Pappenheim F, Sautner V, Paulikat M, Schröder B, et al. ​Low-barrier hydrogen bonds in enzyme cooperativity​. ​​Nature. ​2019;​573​(7775):​​609​-613​. ​doi:10.1038/s41586-019-1581-9. 
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  • 2019 | Journal Article
    ​ ​Paulikat M, Mata RA, Gelabert R. ​A high-throughput computational approach to UV-Vis spectra in protein mutants​. ​​Physical Chemistry Chemical Physics. ​2019;​21​(37):​​20678​-20692​. ​doi:10.1039/c9cp03908b. 
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  • 2019 | Journal Article
    ​ ​Feldt M, Phung QM, Pierloot K, Mata RA, Harvey JN. ​Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes​. ​​Journal of Chemical Theory and Computation. ​2019;​15​(2):​​922​-937​. ​doi:10.1021/acs.jctc.8b00963. 
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  • 2019 | Journal Article
    ​ ​Teuteberg TL, Eckhoff M, Mata RA. ​A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions​. ​​The Journal of Chemical Physics. ​2019;​150​(15). ​doi:10.1063/1.5080427. 
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  • 2018 | Journal Article
    ​ ​Gottschalk HC, Poblotzki A, Suhm MA, Al-Mogren MM, Antony J, Auer AA, et al. ​The furan microsolvation blind challenge for quantum chemical methods: First steps​. ​​The Journal of Chemical Physics. ​2018;​148​(1):​​014301​. ​doi:10.1063/1.5009011. 
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  • 2018 | Preprint
    ​ ​Mata RA, Eckhoff M, Teuteberg TL. ​A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions​. ​​2018. Available from: https://doi.org/10.26434/chemrxiv.7326491​
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  • 2018 | Journal Article
    ​ ​Schürmann CJ, Herbst-Irmer R, Teuteberg TL, Kratzert D, Erker G, Mata RA, et al. ​Experimental charge density study on FLPs and a FLP reaction product​. ​​Zeitschrift für Kristallographie. Crystalline Materials. ​2018;​233​(9-10):​​723​-731​. ​doi:10.1515/zkri-2018-2061. 
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  • 2018 | Journal Article
    ​ ​Wuttke A, Feldt M, Mata RA. ​All That Binds Is Not Gold—The Relative Weight of Aurophilic Interactions in Complex Formation​. ​​The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. ​2018;​122​(34):​​6918​-6925​. ​doi:10.1021/acs.jpca.8b06546. 
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  • 2018 | Journal Article | 
    ​ ​Caldararu O, Feldt M, Cioloboc D, van Severen, Marie-Celine, Starke K, Mata RA, et al. ​QM/MM study of the reaction mechanism of sulfite oxidase​. ​​Scientific Reports. ​2018;​8​(1). ​doi:10.1038/s41598-018-22751-6. 
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  • 2018 | Journal Article
    ​ ​Feldt M, Mata RA. ​Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems​. ​​Journal of Chemical Theory and Computation. ​2018;​14​(10):​​5192​-5202​. ​doi:10.1021/acs.jctc.8b00727. 
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  • 2018 | Journal Article | 
    ​ ​Bernhard D, Dietrich F, Fatima M, Pérez C, Gottschalk HC, Wuttke A, et al. ​The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking​. ​​Beilstein Journal of Organic Chemistry. ​2018;​14​:​​1642​-1654​. ​doi:10.3762/bjoc.14.140. 
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  • 2017 | Journal Article | Research Paper
    ​ ​Miranda S, Feldt J, Pratas F, Mata RA, Roma N, Tomás P. ​Efficient parallelization of perturbative Monte Carlo QM/MM simulations in heterogeneous platforms​. ​​The International Journal of High Performance Computing Applications. ​2017;​31​(6):​​499​-516​. ​doi:10.1177/1094342016649420. 
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  • 2017 | Journal Article
    ​ ​Krick M, Holstein JJ, Wuttke A, Mata RA, Clever GH. ​Temperature-Dependent Dynamics of Push-Pull Rotor Systems Based on Acridinylidene Cyanoacetic Esters​. ​​European Journal of Organic Chemistry. ​2017;​2017​(34):​​5141​-5146​. ​doi:10.1002/ejoc.201700873. 
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  • 2017 | Journal Article
    ​ ​Mata RA, Suhm MA. ​Quantenchemische Methoden im Leistungsvergleich: Stimmt die Richtung noch?​. ​​Angewandte Chemie. ​2017;​129​(37):​​11155​-11163​. ​doi:10.1002/ange.201611308. 
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  • 2017 | Journal Article | 
    ​ ​Newie J, Neumann P, Werner M, Mata RA, Ficner R, Feussner I. ​Lipoxygenase 2 from Cyanothece sp. controls dioxygen insertion by steric shielding and substrate fixation​. ​​Scientific Reports. ​2017;​7​(1):​​1​-12​. ​doi:10.1038/s41598-017-02153-w. 
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  • 2017 | Journal Article
    ​ ​Manz, Dennis-Helmut, Duan, Peng-Cheng, Dechert S, Demeshko S, Oswald R, John M, et al. ​Pairwise H2/D2 Exchange and H2 Substitution at a Bimetallic Dinickel(II) Complex Featuring Two Terminal Hydrides​. ​​Journal of the American Chemical Society. ​2017;​139​(46):​​16720​-16731​. ​doi:10.1021/jacs.7b08629. 
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  • 2017 | Journal Article
    ​ ​Paulikat M, Wechsler C, Tittmann K, Mata RA. ​Theoretical Studies of the Electronic Absorption Spectra of Thiamin Diphosphate in Pyruvate Decarboxylase​. ​​Biochemistry. ​2017;​56​(13):​​1854​-1864​. ​doi:10.1021/acs.biochem.6b00984. 
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  • 2017 | Journal Article
    ​ ​Vogt-Geisse S, Mata RA, Toro-Labbe A. ​High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation​. ​​Physical Chemistry, Chemical Physics. ​2017;​19​(13):​​8989​-8999​. ​doi:10.1039/c7cp00809k. 
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  • 2017 | Journal Article | 
    ​ ​Mata RA, Suhm MA. ​Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?​. ​​Angewandte Chemie. International Edition. ​2017;​56​(37):​​11011​-11018​. ​doi:10.1002/anie.201611308. 
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  • 2017 | Journal Article | Research Paper
    ​ ​Feldt J, Miranda S, Pratas F, Roma N, Tomás P, Mata RA. ​Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program​. ​​The Journal of Chemical Physics. ​2017;​147​(24). ​doi:10.1063/1.5009820. 
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  • 2017 | Journal Article
    ​ ​Löffler S, Wuttke A, Zhang B, Holstein JJ, Mata RA, Clever GH. ​Influence of size, shape, heteroatom content and dispersive contributions on guest binding in a coordination cage​. ​​Chemical Communications. ​2017;​53​(87):​​11933​-11936​. ​doi:10.1039/c7cc04855f. 
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  • 2017 | Journal Article | Research Paper
    ​ ​Wilting A, Stolper T, Mata RA, Siewert I. ​Dinuclear Rhenium Complex with a Proton Responsive Ligand as a Redox Catalyst for the Electrochemical CO2 Reduction​. ​​Inorganic Chemistry. ​2017;​56​(7):​​4176​-4185​. ​doi:10.1021/acs.inorgchem.7b00178. 
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  • 2017 | Journal Article
    ​ ​Meyer TH, Liu W, Feldt M, Wuttke A, Mata RA, Ackermann L. ​Manganese(I)-Catalyzed Dispersion-Enabled C−H/C−C Activation​. ​​Chemistry: a European Journal. ​2017;​23​(23):​​5443​-5447​. ​doi:10.1002/chem.201701191. 
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  • 2016 | Book Chapter
    ​ ​Ryde U, Dong G, Li, Ji-Lai, Feldt M, Mata RA. ​Computational Studies of Molybdenum and Tungsten Enzymes​. ​​Molybdenum and tungsten enzymes: spectroscopic and theoretical investigations. ​2016. p. 275​-321​. ​doi:10.1039/9781782628842-00275. 
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  • 2016 | Journal Article
    ​ ​Visscher A, Bachmann S, Schnegelsberg C, Teuteberg TL, Mata RA, Stalke D. ​Highly selective and sensitive fluorescence detection of Zn2+ and Cd2+ ions by using an acridine sensor​. ​​Dalton Transactions. ​2016;​45​(13):​​5689​-5699​. ​doi:10.1039/C6DT00557H. 
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  • 2016 | Journal Article
    ​ ​Neufeld R, Teuteberg TL, Herbst-Irmer R, Mata RA, Stalke D. ​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​. ​​Journal of the American Chemical Society. ​2016;​138​(14):​​4796​-4806​. ​doi:10.1021/jacs.6b00345. 
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  • 2016 | Journal Article
    ​ ​Schrader J, Henneberg F, Mata RA, Tittmann K, Schneider TR, Stark H, et al. ​The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design​. ​​Science. ​2016;​353​(6299):​​594​-598​. ​doi:10.1126/science.aaf8993. 
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  • 2015 | Journal Article | 
    ​ ​Heger M, Otto KE, Mata RA, Suhm MA. ​Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol.​. ​​Physical Chemistry, Chemical Physics. ​2015;​17​(15):​​9899​-9909​. ​doi:10.1039/c4cp05868b. 
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  • 2014 | Journal Article
    ​ ​Mikulskis P, Cioloboc D, Andrejic M, Khare S, Brorsson J, Genheden S, et al. ​Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies​. ​​Journal of Computer-Aided Molecular Design. ​2014;​28​(4):​​375​-400​. ​doi:10.1007/s10822-014-9739-x. 
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  • 2014 | Journal Article
    ​ ​van Severen, Marie-Celine, Andrejic M, Li, Ji-Lai, Starke K, Mata RA, Nordlander E, et al. ​A quantum-mechanical study of the reaction mechanism of sulfite oxidase​. ​​JBIC Journal of Biological Inorganic Chemistry. ​2014;​19​(7):​​1165​-1179​. ​doi:10.1007/s00775-014-1172-z. 
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  • 2013 | Journal Article | Research Paper | 
    ​ ​Luettschwager NOB, Wassermann TN, Mata RA, Suhm MA. ​The last globally stable extended alkane​. ​​Angewandte Chemie. International Edition. ​2013;​52​(1):​​463-6​-466​. ​doi:10.1002/anie.201202894. 
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  • 2013 | Journal Article | 
    ​ ​Lüttschwager NOB, Wassermann TN, Mata RA, Suhm MA. ​Das letzte Alkan mit gestreckter Grundzustandskonformation​. ​​Angewandte Chemie. ​2013;​125​(1):​​482​-485​. ​doi:10.1002/ange.201202894. 
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  • 2013 | Journal Article | 
    ​ ​Frank M, Dieterich JM, Freye S, Mata RA, Clever GH. ​Relative anion binding affinity in a series of interpenetrated coordination cages​. ​​Dalton Transactions. ​2013;​42​(45):​​15906​-15910​. ​doi:10.1039/c3dt51709h. 
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  • 2013 | Journal Article
    ​ ​Michel R, Nack T, Neufeld R, Dieterich JM, Mata RA, Stalke D. ​The Layered Structure of [Na(NH3)(4)][Indenide] Containing a Square-Planar Na(NH3)(4)(+) Cation​. ​​Angewandte Chemie International Edition. ​2013;​52​(2):​​734​-738​. ​doi:10.1002/anie.201207082. 
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  • 2013 | Conference Paper
    ​ ​Pratas F, Oriato D, Pell O, Mata RA, Sousa L. ​Accelerating the computation of induced dipoles for molecular mechanics with dataflow engines​. ​​Proceedings - 21st Annual International IEEE Symposium on Field-Programmable Custom Computing Machines, FCCM 2013. 2013 IEEE 21st Annual International Symposium on Field-Programmable Custom Computing Machines; ​2013-04-28​ - 2013-04-30​; ​​Seattle, WA, USA. ​IEEE; ​2013.  p. 177​-180​. ​doi:10.1109/FCCM.2013.34.
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  • 2013 | Journal Article
    ​ ​Bretschneider A, Andrada DM, Dechert S, Meyer S, Mata RA, Meyer F. ​Preorganized anion traps for exploiting anion-π interactions: An experimental and computational study​. ​​Chemistry: a European Journal. ​2013;​19​(50):​​16988​-17000​. ​doi:10.1002/chem.201302598. 
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  • 2013 | Journal Article
    ​ ​Andrejic M, Mata RA. ​Study of ligand effects in aurophilic interactions using local correlation methods​. ​​Physical Chemistry, Chemical Physics. ​2013;​15​(41):​​18115​-18122​. ​doi:10.1039/c3cp52931b. 
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  • 2013 | Journal Article
    ​ ​Hey J, Andrada DM, Michel R, Mata RA, Stalke D. ​Strong Intermolecular Interactions Shaping a Small Piano-Stool Complex​. ​​Angewandte Chemie International Edition. ​2013;​52​(39):​​10365​-10369​. ​doi:10.1002/anie.201304498. 
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  • 2013 | Journal Article
    ​ ​Maass C, Andrada DM, Mata RA, Herbst-Irmer R, Stalke D. ​Effects of Metal Coordination on the pi-System of the 2,5-Bis-{(pyrrolidino)-methyl}-pyrrole Pincer Ligand​. ​​Inorganic Chemistry. ​2013;​52​(16):​​9539​-9548​. ​doi:10.1021/ic401192x. 
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  • 2013 | Journal Article
    ​ ​Azhakar R, Ghadwal RS, Roesky HW, Mata RA, Wolf H, Herbst-Irmer R, et al. ​Reaction of N-Heterocyclic Silylenes with Thioketone: Formation of SiliconSulfur Three (Si-C-S)- and Five (Si-C-C-C-S)-Membered Ring Systems​. ​​Chemistry: a European Journal. ​2013;​19​(11):​​3715​-3720​. ​doi:10.1002/chem.201203242. 
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  • 2013 | Journal Article | 
    ​ ​Hey J, Leusser D, Kratzert D, Fliegl H, Dieterich JM, Mata RA, et al. ​Heteroaromaticity approached by charge density investigations and electronic structure calculations​. ​​Physical Chemistry, Chemical Physics. ​2013;​15​(47):​​20600​-20610​. ​doi:10.1039/c3cp53756k. 
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  • 2013 | Journal Article
    ​ ​Li, Ji-Lai, Mata RA, Ryde U. ​Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction​. ​​Journal of Chemical Theory and Computation. ​2013;​9​(3):​​1799​-1807​. ​doi:10.1021/ct301094r. 
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  • 2012 | Journal Article
    ​ ​Oliveira JCA, Feldt J, Galamba N, Mata RA. ​Study of Specific Ion-Amino Acid Interactions through the Use of Local Correlation Methods​. ​​The Journal of Physical Chemistry A. ​2012;​116​(22):​​5464​-5471​. ​doi:10.1021/jp301516b. 
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  • 2012 | Journal Article
    ​ ​Dieterich JM, Oliveira JCA, Mata RA. ​Application of local second-order Møller-plesset perturbation theory to the study of structures in solution​. ​​Journal of Chemical Theory and Computation. ​2012;​8​(9):​​3053​-3060​. ​doi:10.1021/ct300009n. 
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  • 2012 | Journal Article
    ​ ​Feldt J, Mata RA, Dieterich JM. ​Atomdroid: A Computational Chemistry Tool for Mobile Platforms​. ​​Journal of Chemical Information and Modeling. ​2012;​52​(4):​​1072​-1078​. ​doi:10.1021/ci2004219. 
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  • 2012 | Journal Article
    ​ ​Khan S, Samuel PP, Michel R, Dieterich JM, Mata RA, Demers, Jean-Philippe, et al. ​Monomeric Sn(II) and Ge(II) hydrides supported by a tridentate pincer-based ligand​. ​​Chemical Communications. ​2012;​48​(40):​​4890​-4892​. ​doi:10.1039/c2cc31214j. 
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  • 2012 | Journal Article
    ​ ​Dieterich JM, Clever GH, Mata RA. ​A push-and-pull model for allosteric anion binding in cage complexes​. ​​Physical Chemistry Chemical Physics. ​2012;​14​(37):​​12746​-12749​. ​doi:10.1039/c2cp41793f. 
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  • 2012 | Journal Article
    ​ ​Forck RM, Dieterich JM, Pradzynski CC, Huchting AL, Mata RA, Zeuch T. ​Structural diversity in sodium doped water trimers​. ​​Physical Chemistry, Chemical Physics. ​2012;​14​(25):​​9054​-9057​. ​doi:10.1039/c2cp41066d. 
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  • 2012 | Journal Article
    ​ ​Pratas F, Sousa L, Dieterich JM, Mata RA. ​Computation of Induced Dipoles in Molecular Mechanics Simulations Using Graphics Processors​. ​​Journal of Chemical Information and Modeling. ​2012;​52​(5):​​1159​-1166​. ​doi:10.1021/ci200564x. 
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  • 2011 | Journal Article
    ​ ​Dieterich JM, Mata RA. ​Visualize molecules traveling and modeling​. ​​NACHRICHTEN AUS DER CHEMIE. ​2011;​59​(11):​​1068​-1069​. ​
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  • 2011 | Journal Article
    ​ ​Dieterich JM, Mata RA. ​Visualizing and modeling molecules is underway​. ​​Nachrichten aus der Chemie. ​2011;​59​(11):​​1068​-1069​. ​doi:10.1002/nadc.201190099. 
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  • 2011 | Journal Article
    ​ ​Quinto-Hernandez A, Lee YY, Huang, Tzu-Ping, Pan, Wan-Chun, Mata RA, Wodtke AM. ​Photoionization of CH3N3 Produces 3B(2) N-3(-) : A Theoretical and Experimental Study of the Ion-Pair Channel​. ​​The Journal of Physical Chemistry Letters. ​2011;​2​(18):​​2311​-2315​. ​doi:10.1021/jz200914g. 
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  • 2011 | Journal Article
    ​ ​Sen SS, Hey J, Eckhardt M, Herbst-Irmer R, Maedl E, Mata RA, et al. ​A Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinating Chloride Anion​. ​​Angewandte Chemie International Edition. ​2011;​50​(52):​​12510​-12513​. ​doi:10.1002/anie.201104146. 
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  • 2011 | Journal Article | 
    ​ ​Ryde U, Mata RA, Grimme S. ​Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?​. ​​Dalton Transactions. ​2011;​40​(42):​​11176​-11183​. ​doi:10.1039/c1dt10867k. 
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  • 2011 | Journal Article
    ​ ​Khan S, Michel R, Dieterich JM, Mata RA, Roesky HW, Demers, Jean-Philippe, et al. ​Preparation of RSn(I)-Sn(I)R with Two Unsymmetrically Coordinated Sn(I) Atoms and Subsequent Gentle Activation of P-4​. ​​Journal of the American Chemical Society. ​2011;​133​(44):​​17889​-17894​. ​doi:10.1021/ja207538g. 
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  • 2011 | Journal Article
    ​ ​Mata RA, Stoll H. ​An incremental correlation approach to excited state energies based on natural transition/localized orbitals​. ​​The Journal of Chemical Physics. ​2011;​134​(3):​​034122​. ​doi:10.1063/1.3522881. 
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  • 2011 | Journal Article
    ​ ​Pandey SK, Jogdand GF, Oliveira JCA, Mata RA, Rajamohanan PR, Ramana CV. ​Synthesis and structural characterization of homochiral homo-oligomers of parent cis- and trans-furanoid-β-amino acids​. ​​Chemistry: a European Journal. ​2011;​17​(46):​​12946​-12954​. ​doi:10.1002/chem.201101855. 
    ​Details  DOI 
  • 2010 | Conference Paper
    ​ ​Pratas F, Mata RA, Sousa L. ​Iterative induced dipoles computation for molecular mechanics on GPUs​. ​​Proceedings of the 3rd Workshop on General-Purpose Computation on Graphics Processing Units. 3rd Workshop on General-Purpose Computation on Graphics Processing; ​2010-03​ - 2010-03​; ​​Pittsburgh Pennsylvania USA. ​2010.  p. 111​. ​doi:10.1145/1735688.1735708.
    ​Details  DOI 
  • 2010 | Journal Article
    ​ ​Dieterich JM, Werner, Hans-Joachim, Mata RA, Metz S, Thiel W. ​Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations​. ​​The Journal of Chemical Physics. ​2010;​132​(3):​​035101​. ​doi:10.1063/1.3280164. 
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  • 2010 | Journal Article
    ​ ​Mata RA. ​Assessing the accuracy of many-body expansions for the computation of solvatochromic shifts​. ​​Molecular Physics. ​2010;​108​(3-4):​​381​-392​. ​doi:10.1080/00268970903499144. 
    ​Details  DOI  WoS 
  • 2010 | Journal Article
    ​ ​Mata RA. ​Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes​. ​​Physical Chemistry, Chemical Physics. ​2010;​12​(19):​​5041​-5052​. ​doi:10.1039/b918608e. 
    ​Details  DOI  PMID  PMC  WoS 
  • 2009 | Journal Article
    ​ ​Mata RA, Costa Cabral BJ, Millot C, Coutinho K, Canuto S. ​Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach​. ​​The Journal of Chemical Physics. ​2009;​130​(1):​​014505​. ​doi:10.1063/1.3054184. 
    ​Details  DOI 
  • 2009 | Journal Article
    ​ ​Mata RA, Stoll H, Cabral BJC. ​A simple one-body approach to the calculation of the first electronic absorption band of water​. ​​Journal of Chemical Theory and Computation. ​2009;​5​(7):​​1829​-1837​. ​doi:10.1021/ct9001653. 
    ​Details  DOI 
  • 2009 | Journal Article
    ​ ​Galamba N, Mata RA, Costa Cabral BJ. ​Electronic excitation of Cl- in liquid water and at the surface of a cluster: a sequential born - oppenheimer molecular dynamics/quantum mechanics approach​. ​​The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. ​2009;​113​(52):​​14684​-14690​. ​doi:10.1021/jp904687k. 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Mata RA, Stoll H. ​Incremental expansions for SCF interaction energies: A comparison for hydrogen-bonded clusters​. ​​Chemical Physics Letters. ​2008;​465​(1-3):​​136​-141​. ​doi:10.1016/j.cplett.2008.09.050. 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Mata RA, Werner, Hans-Joachim, Schütz M. ​Correlation regions within a localized molecular orbital approach​. ​​The Journal of Chemical Physics. ​2008;​128​(14). ​doi:10.1063/1.2884725. 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Mata RA, Werner, Hans-Joachirn, Thiel S, Thiel W. ​Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase​. ​​The Journal of Chemical Physics. ​2008;​128​(2). ​doi:10.1063/1.2823055. 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Kaminsky J, Mata RA, Werner, Hans-Joachim, Jensen F. ​The accuracy of local MP2 methods for conformational energies​. ​​Molecular Physics. ​2008;​106​(15):​​1899​-1906​. ​doi:10.1080/00268970802360355. 
    ​Details  DOI 
  • 2007 | Journal Article
    ​ ​Mata RA, Werner, Hans-Joachim. ​Local correlation methods with a natural localized molecular orbital basis​. ​​Molecular Physics. ​2007;​105​(19-22):​​2753​-2761​. ​doi:10.1080/00268970701628209. 
    ​Details  DOI 
  • 2006 | Journal Article
    ​ ​Claeyssens F, Harvey JN, Manby FR, Mata RA, Mulholland AJ, Ranaghan KE, et al. ​High-accuracy computation of reaction barriers in enzymes​. ​​Angewandte Chemie. International Edition. ​2006;​45​(41):​​6856​-6859​. ​doi:10.1002/anie.200602711. 
    ​Details  DOI 
  • 2006 | Journal Article
    ​ ​Mata RA, Werner, Hans-Joachim. ​Calculation of smooth potential energy surfaces using local electron correlation methods​. ​​The Journal of Chemical Physics. ​2006;​125​(18). ​doi:10.1063/1.2364487. 
    ​Details  DOI 
  • 2005 | Journal Article
    ​ ​Riedel S, Pyykkö P, Mata RA, Werner, Hans-Joachim. ​Comparative calculations for the A-frame molecules [S(MPH3) 2] (M = Cu, Ag, Au) at levels up to CCSD(T)​. ​​Chemical Physics Letters. ​2005;​405​(1-3):​​148​-152​. ​doi:10.1016/j.cplett.2005.02.013. 
    ​Details  DOI 
  • 2004 | Journal Article
    ​ ​Mata RA. ​Structural, energetic, and electronic properties of (CH3CN) 2-8 clusters by density functional theory​. ​​Journal of Molecular Structure. Theochem. ​2004;​673​(1-3):​​155​-164​. ​doi:10.1016/j.theochem.2003.12.011. 
    ​Details  DOI 

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