Publikationen
The Fe-MAN Challenge: Ferrates–Microkinetic Assessment of Numerical Quantum Chemistry
Rene Rahrt, Björn Hein-Janke, Kosala N. Amarasinghe, Muhammad Shafique, Milica Feldt, Luxuan Guo, Jeremy N. Harvey, Robert Pollice, Konrad Koszinowski and Ricardo A. Mata
J. Phys. Chem. A xxx (2024), xxxx-xxxx
N-(Sulfonio)Sulfilimine Reagents: Non-Oxidizing Sources of Electrophilic Nitrogen Atom for Skeletal Editing
Tobias Heilmann, Juan M. Lopez-Soria, Johannes Ulbrich, Johannes Kircher, Zhen Li, Brigitte Worbs, Christopher Golz, Ricardo A. Mata and Manuel Alcarazo
Angew. Chem. Int. Ed. (2024), early view e202403826
Optimization of Quantum Nuclei Positions with the Adaptive Nuclear-Electronic Orbital Approach
Lukas Hasecke and Ricardo A. Mata
J. Phys. Chem. A 128 (2024), 3205–3211
Dispersion Control over Molecule Cohesion: Exploiting and Dissecting the Tipping Power of Aromatic Rings
Ricardo A. Mata, Tlektes Zhanabekova, Daniel A. Obenchain and Martin A. Suhm
Acc. Chem. Res. 57 (2024), 1077–1086
Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design
Lisa-Marie Funk, Gereon Poschmann, Fabian Rabe von Pappenheim, Ashwin Chari, Kim M. Stegmann, Antje Dickmanns, Marie Wensien, Nora Eulig, Elham Paknia, Gabi Heyne, Elke Penka, Arwen R. Pearson, Carsten Berndt, Tobias Fritz, Sophia Bazzi, Jon Uranga, Ricardo A. Mata, Matthias Dobbelstein, Rolf Hilgenfeld, Ute Curth and Kai Tittmann
Nat Commun 15 (2024)
From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra
Benjamin Schröder* and Guntram Rauhut
J Phys Chem Lett.15 (2024), 3159-3169
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods
Lukas Hasecke and Ricardo A. Mata
J. Chem. Theory Comput. 19 (2023), 8223–8233
Revisiting the origin of the bending in group 2 metallocenes AeCp2 (Ae = Be–Ba)
Tetiana Sergeieva, T. Ilgin Demirer, Axel Wuttke, Ricardo A. Mata, André Schäfer, Gerrit-Jan Linker and Diego M. Andrada
Phys. Chem. Chem. Phys. 25 (2023), 20657-20667
Ab Initio Rovibrational Spectroscopy of the Acetylide Anion
Benjamin Schröder*
Molecules 28 (2023), 5700
Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue
John De Vos, Guntram Rauhut and Benjamin Schröder*
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 302 (2023), 123083
Benchmark experiments for numerical quantum chemistry
Ricardo A. Mata, Anne Zehnacker-Rentien and Martin A. Suhm
Phys. Chem. Chem. Phys., 25, 26415-26416 (2023)
Dynamic Protonation States Underlie Carbene Formation in ThDP-Dependent Enzymes: A Theoretical Study
Jon Uranga, Fabian Rabe von Pappenheim, Kai Tittmann and Ricardo A. Mata
J. Chem. Phys. B. xx, xxx-xxx (2023)
The first HyDRA challenge for computational vibrational spectroscopy
Taija L. Fischer, Margarethe Bödecker, Sophie M. Schweer, Jennifer Dupont, Valéria Lepère, Anne Zehnacker-Rentien, Martin A. Suhm, Benjamin Schröder, Tobias Henkes , Diego M. Andrada, Roman M. Balabin, Haobam Kisan Singh, Himangshu Pratim Bhattacharyya, Manabendra Sarma, Silvan Käser, Kai Töpfer, Luis I. Vazquez-Salazar, Eric D. Boittier, Markus Meuwly, Giacomo Mandelli, Cecilia Lanzi, Riccardo Conte, Michele Ceotto, Fabian Dietrich, Vicente Cisternas, Ramachandran Gnanasekaran, Michael Hippler, Mahmoud Jarraya, Majdi Hochlaf, Narasimhan Viswanathan, Thomas Nevolianis, Gabriel Rath, Wassja A. Kopp, Kai Leonhard and Ricardo A. Mata
Phys. Chem. Chem. Phys., 25, 22089-22102 (2023)
Modulating Secondary Structure Motifs Through Photo-Labile Peptide Staples
Ilze Lāce, Sophia Bazzi, Jon Uranga, Anastasiya Schirmacher, Ulf Diederichsen, Ricardo A. Mata and Nadja A. Simeth
ChemBioChem 24, 16, e202300270 (2023)
Mechanisms of Cysteine-Lysine Covalent Linkage—The Role of Reactive Oxygen Species and Competition with Disulfide Bonds
Jin Ye, Sophia Bazzi, Tobias Fritz, Kai Tittmann, Ricardo A. Mata and Jon Uranga
Angew. Chem. Int. Ed. 62, 36, e202304163 (2023)
Pentafluorocyclopropanation of (Hetero)arenes Using Sulfonium Salts: Applications in Late-Stage Functionalization
Zeyu Feng, Lucas Riemann, Zichen Guo, David Herrero, Martin Simon, Christopher Golz, Ricardo A. Mata and Manuel Alcarazo
Angew. Chem. Int. Ed. 62, 35, e202306764 (2023)
The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis
Jon Uranga and Ricardo A. Mata
J. Chem. Inf. Model. 63, 10, 3118–3127 (2023)
5-(Trifluorovinyl)dibenzothiophenium Triflate: Introducing the 1,1,2-Trifluoroethylene Tether in Drug-Like Structures
Zeyu Feng, Xavier Marset, Jaime Tostado, Johannes Kircher, Zhijie She, Christopher Golz, Ricardo A Mata, Martin Simon, Manuel Alcarazo
Chemistry A European Journal, 29, 18, e202203966 (2023)
Maximized axial helicity in a Pd2L4 cage: inverse guest size-dependent compression and mesocate isomerism
Witold M. Bloch, Shinnosuke Horiuchi, Julian J. Holstein, Christoph Drechsler, Axel Wuttke, Wolf Hiller, Ricardo A. Mata, Guido H. Clever
Chem. Sci.14, 1524-1531 (2023)
Automated handling of complex chemical structures in Z-matrix coordinates-The chemcoord library
Oskar Weser, Björn Hein-Janke, Ricardo A. Mata
Journal of Computational Chemistry 44, 5, 710-726 (2023)
Determination of spectroscopic constants from rovibrational configuration interaction calculations
Dennis F. Dinu, Martin Tschöpe, Benjamin Schröder, Klaus R. Liedl, Guntram Rauhut
J. Chem. Phys. 157, 154107 (2022)
Ligand-Enabled Disproportionation of 1,2-Diphenylhydrazine at a P-V-Center
Simon B. H. Karnbrock, Christopher Golz, Ricardo A. Mata, Manuel Alcarazo
Angew. Chem. Int. Ed., 61, e202207450 (2022)
Anomeric Stereoauxiliary Cleavage of the C-N Bond of d-Glucosamine for the Preparation of Imidazo[1,5-a]pyridines
Kui Zeng, Jin Ye, Xintong Meng, Sebastian Dechert, Martin Simon, Shuaiyu Gong, Ricardo A. Mata, Kai Zhang
Chemistry A European Journal, 28, 29, e202200648 (2022)
Setting up the HyDRA blind challenge for the microhydration of organic molecules
Taija L. Fischer, Margarethe Bödecker, Anne Zehnacker-Rentien, Ricardo A. Mata, Martin A. Suhm
Phys. Chem. Chem. Phys. 24, 11442 - 11454 (2022)
Trapping X-ray Radiation Damage from Homolytic Se−C Bond Cleavage in BnSeSeBn Crystals (Bn=benzyl, CH2C6H5)
Christian J. Schürmann, Thorsten L. Teuteberg, A. Claudia Stückl, Paul Niklas Ruth, Fabian Hecker, Regine Herbst-Irmer, Ricardo A. Mata, Dietmar Stalke
Angew. Chem. Int. Ed., 61, e202206537 (2022)
Ground-state destabilization by electrostatic repulsion is not a driving force in orotidine-5 '-monophosphate decarboxylase catalysis
Sören Rindfleisch, Matthias Krull, Jon Uranga, Tobias Schmidt, Fabian Rabe von Pappenheim, Laura Liliana Kirck, Angeliki Balouri, Thomas Schneider, Ashwin Chari, Ronald Kluger, Gleb Bourenkov, Ulf Diederichsen, Ricardo A. Mata, Kai Tittmann
Nature Catalysis 5, 332-341 (2022)
Variational rovibrational calculations for tetra atomic linear molecules using Watson’s isomorphic Hamiltonian: II. The B11244 story retold
Benjamin Schröder, Peter Sebald
J. Mol. Spectrosc. 386, 111628 (2022)
Uncertainty Quantification of Reactivity Scales
Jonny Proppe, Johannes Kircher
ChemPhysChem 23 (2022) e202200061
Variational rovibrational calculations for tetra atomic linear molecules using Watson’s isomorphic Hamiltonian, I: The C8v4 approach
Benjamin Schröder
J. Mol. Spectrosc. 385, 111613 (2022)
Widespread occurrence of covalent lysine–cysteine redox switches in proteins
Fabian Rabe von Pappenheim, Marie Wensien, Jin Ye, Jon Uranga, Iker Irisarri, Jan de Vries, Lisa-Marie Funk, Ricardo A. Mata, Kai Tittmann
Nat Chem Biol 18, 368 - 375 (2022)
In-Fjord Substitution in Expanded Helicenes: Effects of the Insert on the Inversion Barrier and Helical Pitch
Samuel Suarez-Pantiga, Pablo Redero, Xaiza Aniban, Martin Simon, Christopher Golz, Ricardo A. Mata, Manuel Alcarazo
Chemistry A European Journal, 27, 53, 13358 - 13366 (2021)
Electrosynthetic Screening and Modern Optimization Strategies for Electrosynthesis of Highly Value-added Products
Maurice Doerr, Maximilian M. Hielscher), Jonny Proppe, Siegfried R. Waldvogel
ChemElectroChem., 8, 14, 2621 - 2629 (2021)
Machine-learned potentials for next-generation matter simulations
Pascal Friederich, Pascal, Florian Hase, Jonny Proppe, Alan Aspuru-Guzik
Nature Materials, 20, 750 - 761 (2021)
Dispersion forces in chirality recognition - a density functional and wave function theory study of diols
Xaiza Aniban, Beppo Hartwig, Axel Wuttke, Ricardo A. Mata
Phys. Chem. Chem. Phys.,23, 12093 - 12104 (2021)
A lysine-cysteine redox switch with an NOS bridge regulates enzyme function
Maria Wensien, Fabian Rabe von Pappenheim, Lisa-Marie Funk, Patrick Kloskowski, Ute Curth, Ulf Diederichsen, Jon Uranga, Jin Ye, Pan Fang, Pan Kuan-Ting, Henning Urlaub, Ricardo A. Mata, Victor Sautner, Kai Tittmann
Nature, 593, 460 - 464 (2021)
Theoretical Studies of the Acid-Base Equilibria in a Model Active Site of the Human 20S Proteasome
Jon Uranga, Lukas Hasecke, Jonny Proppe, Jan Fingerhut, Ricardo A. Mata
J. Chem. Inf. Model. 61, 4, 1942 - 1953 (2021)
Calibration of computational Mossbauer spectroscopy to unravel active sites in FeNC catalysts for the oxygen reduction reaction
Charlotte Gallenkamp, Ulirike Kramm, Jonny Proppe, Vera Krewald
International Journal of Quantum Chemistry, 121, 3 (2021)
Time-Resolved Spectroscopy of Photoinduced Electron Transfer in Dinuclear and Tetranuclear Fe/Co Prussian Blue Analogues
Jennifer Zimara, Hendrik Stevens, Rainer Oswald, Serhiy Demeshko, Sebastian Dechert, Ricardo A. Mata, Franc Meyer, Dirk Schwarzer
Inorg. Chem., 60, 1, 449 - 459 (2021)
Ligand Protonation Triggers H2 Release from a Dinickel Dihydride Complex to Give a Doubly “T”‐Shaped Dinickel(I) Metallodiradical
Peng‐Cheng Duan, Roland Alexander Schulz, Anton Römer, Benjamin E. Van Kuiken, Sebastian Dechert, Serhiy Demeshko, George E. Cutsail III, Serena DeBeer, Ricardo A. Mata, Franc Meyer
Angewandte Chemie - International Edition 133, 1919 - 1924 (2021)
2020
A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes
Anton Römer, Lukas Hasecke, Peter Blöchl, Ricardo A. Mata
Molecules 25, 5176 (2020)
Photochemical Properties of Re(CO)3 Complexes with and without a Local Proton Source and Implications for CO2 Reduction Catalysis
Lucas A. Paul, Nico C. Röttcher, Jennifer Zimara, Jan-Hendrik Borter, Jia-Pei Du, Dirk Schwarzer, Ricardo A. Mata, Inke Siewert
Organometallics 39, 2405 - 2415 (2020)
Electrophilic Cyanative Alkenylation of Arenes
Mingyue Zhao, Alejandro G Barrado, Kristin Sprenger, Christopher Golz, Ricardo A. Mata, Manuel Alcarazo
Org. Lett. 22, 4932 - 4937 (2020)
Exchange Spin Coupling from Gaussian Process Regression
M. Philipp Bahlke, Natnael Mogos, Jonny Proppe, Carmen Herrmann
J. Phys. Chem. A 124, 8708 - 8723 (2020)
Critical Assessment of RAFT Equilibrium Constants: Theory Meets Experiment
Martin Werner, João C. A. Oliveira, Wibke Meiser, Michael Buback, Ricardo A. Mata
Macromolecular Theory and Simulations 29, 2000022 (2020)
The first microsolvation step for furans: New experiments and benchmarking strategies
Hannes C. Gottschalk, Anja Poblotzki, Mariyam Fatima, Daniel A. Obenchain, Cristóbal Pérez, Jens Antony, Alexander A. Auer, Leonardo Baptista, David M. Benoit, Giovanni Bistoni, Fabian Bohle, Rahma Dahmani, Dzmitry Firaha, Stefan Grimme, Andreas Hansen, Michael E. Harding, Majdi Hochlaf, Christof Holzer, Georg Jansen, Wim Klopper, Wassja A. Kopp, Małgorzata Krasowska, Leif C. Kröger, Kai Leonhard, Muneerah Mogren Al-Mogren, Halima Mouhib, Frank Neese, Max N. Pereira, Muthuramalingam Prakash, Inga S. Ulusoy, Ricardo A. Mata, Martin A. Suhm, Melanie Schnell
J. Chem. Phys. 152, 164303 (2020)
2019
Low-barrier hydrogen bonds in enzyme cooperativity
S. Dai, L.-M. Funk, F. R. von Pappenheim, V. Sautner, M. Paulikat, B. Schröder, J. Uranga, R. A. Mata and K. Tittmann
Nature 573, 609-613 (2019)
A high-throughput computational approach to UV-Vis spectra in protein mutants
M. Paulikat, R. A. Mata and R. Gelabert
Phys. Chem. Chem. Phys. 21, 20678-20692 (2019)
A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions
T. Teuteberg, M. Eckhoff and R. A. Mata
J. Chem. Phys. 150, 154118 (2019)
Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study
T. Forsting, J. Zischang, M. A. Suhm, M. Eckhoff, B. Schröder and R. A. Mata
Phys. Chem. Chem. Phys. 21, 5989-5998 (2019)
Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes
M. Feldt, Q. M. Phung, K. Pierloot, R. A. Mata and J. N. Harvey
J. Chem. Theory Comput. 15, 922-937 (2019)
2018
Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems
M. Feldt and R. A. Mata
J. Chem. Theory Comput. 14, 5192-5202 (2018)
Experimental charge density study on FLPs and a FLP reaction product
C. J. Schürmann, R. Herbst-Irmer, T. L. Teuteberg, D. Kratzert, G. Erker, R. A. Mata and D. Stalke
Zeitschrift für Kristallographie - Crystalline Materials 233, 723-731 (2018)
All That Binds Is Not Gold - The Relative Weight of Aurophilic Interactions in Complex Formation
A. Wuttke, M. Feldt and R. A. Mata
J. Phys. Chem. A 122, 6918-6925 (2018)
The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking
D. Bernhard, F. Dietrich, M. Fatima, C. Pérez, H. C. Gottschalk, A. Wuttke, R. A. Mata, M. A. Suhm, M. Schnell and M. Gerhards
Beilstein J. Org. Chem. 14, 1642–1654 (2018)
QM/MM study of the reaction mechanism of sulfite oxidase
O. Caldararu, M. Feldt, D. Cioloboc, M.-C. van Severen, K. Starke, R. A. Mata, E. Nordlander and U. Ryde
Scientific Reports 8, 4684 (2018)
The furan microsolvation blind challenge for quantum chemical methods: First steps
H. C. Gottschalk, A. Poblotzki, M. A. Suhm, M. M. Al-Mogren, J. Antony, A. A. Auer, L. Baptista, D. M. Benoit, G. Bistoni, F. Bohle, R. Dahmani, D. Firaha, S. Grimme, A. Hansen, M. E. Harding, M. Hochlaf, C. Holzer, G. Jansen, W. Klopper, W. A. Kopp, L. C. Kroger, K. Leonhard, H. Mouhib, F. Neese, M. N. Pereira, I. S. Ulusoy, A. Wuttke and R. A. Mata
J. Chem. Phys. 148, 014301 (2018)
2017
Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program
J. Feldt, S. Miranda, F. Pratas, N. Roma, P. Tomas and R. A. Mata
J. Chem. Phys. 147, 244105 (2017)
Pairwise H-2/D-2 Exchange and H-2 Substitution at a Bimetallic Dinickel(II) Complex Featuring Two Terminal Hydrides
D.-H. Manz, P.-C. Duan, S. Dechert, S. Demeshko, R. Oswald, M. John, R. A. Mata and F. Meyer
J. American Chem. Soc. 139, 16720-16731 (2017)
Influence of size, shape, heteroatom content and dispersive contributions on guest binding in a coordination cage
S. Loeffler, A. Wuttke, B. Zhang, J. J. Holstein, R. A. Mata and G. H. Clever
Chem. Communications 53, 11933-11936 (2017)
Efficient parallelization of perturbative Monte Carlo QM/MM simulations in heterogeneous platforms
S. Miranda, J. Feldt, F. Pratas, R. A. Mata, N. Roma and P. Tomas,
Intern. J. of high Performance Comp. Applications, 31, 499-516 (2017)
Temperature-Dependent Dynamics of Push-Pull Rotor Systems Based on Acridinylidene Cyanoacetic Esters
M. Krick, J. J. Holstein, A. Wuttke, R. A. Mata and G. H. Clever
Eur. J. Org. Chem. 34, 5141–5146 (2017)
Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
R. A. Mata and M. A. Suhm
Angew. Chem.-Int. Ed. 56, 11011-11018 (2017)
Lipoxygenase 2 from Cyanothece sp controls dioxygen insertion by steric shielding and substrate fixation
J. Newie, P. Neumann, M. Werner, R. A. Mata, R. Ficner and I. Feussner
Scientific Reports 7, 2069 (2017)
Manganese(I)-Catalyzed Dispersion-Enabled C-H/C-C Activation
T. H. Meyer, W. Liu, M. Feldt, A. Wuttke, R. A. Mata and L. Ackermann
Chem. Eur. J. 23, 5443-5447 (2017)
High level potential energy surface and mechanism of Al(CH3)(2)OCH3-promoted lactone polymerization: initiation and propagation
S. Vogt-Geisse, R. A. Mata and A. Toro-Labbe
Phys. Chem. Chem. Phys. 19, 8989-8999 (2017)
Theoretical Studies of the Electronic Absorption Spectra of Thiamin Diphosphate in Pyruvate Decarboxylase
M. Paulikat, C. Wechsler, K. Tittmann and R. A. Mata
Biochemistry 56, 1854-1864 (2017)
Visualizing dispersion interactions through the use of local orbital spaces
A. Wuttke and R. A. Mata
J. Comput. Chem. 38, 15-23 (2017)
Dinuclear Rhenium Complex with a Proton Responsive Ligand as a Redox Catalyst for the Electrochemical CO2 Reduction
A. Wilting, T. Stolper, R. A. Mata and I. Siewert
Inorg. Chem. 56, 4176-4185 (2017)
2016
The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design
J. Schrader, F. Henneberg, R. A. Mata, K. Tittmann, T. R. Schneider, H. Stark, G. Bourenkov and A. Chari
Science 353, 594-598 (2016)
Internal Dynamics and Guest Binding of a Sterically Overcrowded Host
S. Löffler, J. Lübben, A. Wuttke, R. A. Mata, M. John, B. Dittrich and G. H. Clever
Chem. Science 7, 4676-4684 (2016)
Solution Structures of Hauser Base iPr2NMgCI and Turbo-Hauser Base iPr2NMgCl x LiCl in THF and the Influence of LiCI on the Schlenk-Equilibrium
R. Neufeld, T. L. Teuteberg, R. Herbst-Irmer, R. A. Mata and D. Stalke
J. Am. Chem. Soc. 138, 4796-4806 (2016)
Highly Selective and Sensitive Fluorescene Detection of Zn2+ and Cd2+ Ions by an Acridine Sensor
A. Visscher, S. Bachmann, C. Schnegelsberg, T. Teuteberg, R. A. Mata and D. Stalke
Dalton Trans. 45, 5689-5699 (2016)
2015
A Computational Comparison of Oxygen Atom Transfer Catalyzed by Dimethyl Sulfoxide Reductase with Mo and W
J. Li, M. Andrejic, R. A. Mata and U. Ryde
Eur. J. Inorg. Chem. 21, 3580-3589 (2015)
Soft hydrogen bonds to alkenes: the methanol-ethene prototype under experimental and theoretical scrutiny
M. Heger, R. A. Mata and M. Suhm
Chem. Sci. 6, 3738-3745 (2015)
Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol
M. Heger, K. E. Otto, R. A. Mata and M. Suhm
Phys. Chem. Chem. Phys. 17, 9899-9909 (2015)
Helium Nanodroplet Study of the Hydrogen-Bonded OH Vibrations in HCl-H2O Clusters
J. Zischang, D. Skvortsov, M. Y. Choi, R. A. Mata, M. Suhm and A. F. Vilesov
J. Phys. Chem. A 119, 2636-2643 (2015)
2014
Local Hybrid QM/QM Calculations of Reaction Pathways in Metallobiosites
M. Andrejic and R. A. Mata
J. Chem. Theory Comput. 10, 5397-5404 (2014)
Functional Model for the [Fe] Hydrogenase Inspired by the Frustrated Lewis Pair Concept
K. F. Kalz, A. Brinkmeier, S. Dechert, R. A. Mata and F. Meyer
J. Am. Chem. Soc. 136, 16626-16634 (2014)
Characterization of a multicomponent lithium lithiate from a combined x-ray diffraction, NMR spectroscopy, and computational approach
A.-C. Pöppler, M. Granitzka, R. Herbst-Irmer, Y.-S. Chen, B. B. Iversen, M. John, R. A. Mata and D. Stalke
Angew. Chem.-Int. Ed. 53, 13282-13287 (2014)
Coupled-cluster interaction energies for 200-atom host-guest systems
M. Andrejic, U. Ryde, R. A. Mata and P. Söderhjelm
Chem. Phys. Chem. 15, 3270-3281 (2014)
A quantum-mechanical study of the reaction mechanism of sulfite oxidase
M.-C. van Severen, M. Andrejic, J. L. Li, K. Starke, R. A. Mata, E. Nordlander and U. Ryde
J. Bio. Inorg. Chem. 19, 1165-1179 (2014)
Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer
M. Heger, M. A. Suhm and R. A. Mata
J. Chem. Phys. 141, 101105 (2014)
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies
P. Mikulskis, D. Cioloboc, M. Andrejic, S. Khare, J. Brorsson, S. Genheden, R. A. Mata, P. Söderhjelm and U. Ryde
J. Comput. Aided Mol. Des. 28, 375-400 (2014)
Archive
2013
Relative anion binding affinity in a series of interpenetrated coordination cages
M. Frank, J. M. Dieterich, S. Freye, R. A. Mata and G. H. Clever
Dalton Trans. 42, 15906-15910 (2013)
Strong Intermolecular Interactions Shaping a Small Piano-Stool Complex
J. Hey, D. M. Andrada, R. Michel, R. A. Mata and D. Stalke
Angew. Chem. Int. Ed. 52, 10365-10369 (2013)
Preorganized anion traps for exploiting anion-pi Interactions - an experimental and computational study
A. Bretschneider, D. M. Andrada, S. Dechert, S. Meyer, R. A. Mata and F. Meyer
Chem. Eur. J. 19, 16988-17000 (2013)
Heteroaromaticity approached by charge density investigations and wave function calculations
J. Hey, D. Leusser, D. Kratzert, H. Fliegl, J. M. Dieterich, R. A. Mata and D. Stalke
Phys. Chem. Chem. Phys. 15, 20600-20610 (2013)
Study of ligand effects in aurophilic interactions using local correlation methods
M. Andrejic and R. A. Mata
Phys. Chem. Chem. Phys. 15, 18115-18122 (2013)
Effects of Metal Coordination on the pi-System of the 2,5-Bis-{(pyrrolidino)-methyl}-pyrrole Pincer Ligand
C. Maass, D. M. Andrada, R. A. Mata, R. Herbst-Irmer and D. Stalke
Inorg. Chem. 52, 9539-9548 (2013)
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
J.-L. Li, R. A. Mata and U. Ryde
J. Chem. Theory Comput. 9, 1799-1807 (2013)
Reaction of N-Heterocyclic Silylenes with Thioketone: Formation of SiliconSulfur Three (Si-C-S)- and Five (Si-C-C-C-S)-Membered Ring Systems
R. Azhakar, R. S. Ghadwal, H. W. Roesky, R. A. Mata, H. Wolf, R. Herbst-Irmer and D. Stalke
Chem. Eur. J. 19, 3715-3720 (2013)
The Layered Structure of [Na(NH3)(4)][Indenide] Containing a Square-Planar Na(NH3)(4)(+) Cation
R. Michel, T. Nack, R. Neufeld, J. M. Dieterich, R. A. Mata and D. Stalke
Angew. Chem. Int. Ed. 52, 734-738 (2013)
The Last Globally Stable Extended Alkane
N. O. B. Lüttschwager, T. N. Wassermann, R. A. Mata and M. A. Suhm
Angew. Chem. Int. Ed. 52, 463-466 (2013)
2012
A push-and-pull model for allosteric anion binding in cage complexes
J. M. Dieterich, G. H. Clever and R. A. Mata
Phys. Chem. Chem. Phys. 14, 12746-12749 (2012)
Application of Local Second-Order Møller−Plesset Perturbation Theory to the Study of Structures in Solution
J. M. Dieterich, J. C. A. Oliveira and R. A. Mata
J. Chem. Theory Comput. 8, 3053-3060 (2012)
Study of Specific Ion-Amino Acid Interactions through the Use of Local Correlation Methods
J. C. A. Oliveira, J. Feldt, N. Galamba and R. A. Mata
J. Phys. Chem. A 116, 5464-5471 (2012)
Structural diversity in sodium doped water trimers
R. M. Forck, J. M. Dieterich, C. C. Pradzynski, A. L. Hutching, R. A. Mata and T. Zeuch
Phys. Chem. Chem. Phys. 14, 9054-9057 (2012)
Computation of induced dipoles in molecular mechanics simulations using Graphics Processors
F. Pratas, J. M. Dieterich, L. Sousa and R. A. Mata
J. Chem. Inf. Model. 52, 1159-1166 (2012)
Atomdroid: A computational chemistry tool for mobile platforms
J. Feldt, R. A. Mata and J. M. Dieterich
J. Chem. Inf. Model. 52, 1072-1078 (2012)
Monomeric Sn(II) and Ge(II) Hydrides Supported by Tridentate Pincer-based Ligand
S. Khan, P. P. Samuel, R. Michel, J. M. Dieterich, R. A. Mata, J.-P. Demers, A. Lange, H. W. Roesky and D. Stalke
Chem. Comm. 48, 4890-4892 (2012)
A first-principles based potential for the description of alkaline-earth metals
J. M. Dieterich, S. Gerke and R. A. Mata
J. At. Mol. Opt. Phys. 2012, ID 648386 (2012)
2011
Preparation of RSn(I)-Sn(I)R with Two Unsymmetrically Coordinated Sn(I) Atoms and Subsequent Gentle Activation of P4
S. Khan, R. Michel, J. M. Dieterich, R. A. Mata, H. W. Roesky, J.-P. Demers, A. Lange and D. Stalke
J. Am. Chem. Soc. 133, 17889-17994 (2011)
Stable Cation of a CSi3P Five-Membered Ring with a Weakly Coordinate Chloride Anion
S. S. Sen, J. Hey, R. Herbst-Irmer, M. Eckhardt, R. A. Mata, H. W. Roesky, M. Scheer and D. Stalke
Angew. Chem. Int. Ed. 50, 12510-12513 (2011)
Synthesis and Structural Characterization of Homochiral Homooligomers of Parent cis- and trans-Furanoid-beta-amino acids
S. K. Pandey, G. F. Jogdand, J. C. A. Oliveira, R. A. Mata, P. R. Rajamohanan and C. V. Ramana
Chem. Eur. J. 17, 12946-1954 (2011)
Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?
U. Ryde, R. A. Mata and S. Grimme
Dalton Trans. 40, 11176-11183 (2011)
Photoionization of CH3N3 produces 3B2 N3-: A theoretical and experimental study of the ion-pair channel
A. Quinto-Hernandez, Y. Y. Lee, T.-P. Huang, W.-C. Pan, J. Jr. Min-Lin, R. A. Mata and A. M. Wodtke
J. Phys. Chem. Lett. 2, 2311-2315 (2011)
An incremental correlation approach to excited state energies based on natural transition/localized orbitals
R. A. Mata and H. Stoll
J. Chem. Phys. 134, 034122 (2011)
2010
Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes
R. A. Mata
Phys. Chem. Chem. Phys. 12, 5041-5052 (2010)
Assessing the accuracy of many-body expansions for the computation of solvatochromic shifts
R. A. Mata
Mol. Phys. 108, 381-392 (2010)
QM/MM approaches to the electronic spectra of hydrogen bonding systems
with connection to many-body decomposition schemes
R. A. Mata and B. J. Costa Cabral
Adv. Quant. Chem. 59, Chapter 4, 99-144 (2010)
Reductive half-reaction of Aldehyde Oxidoreductase toward acetaldehyde: ab Initio and free energy quantum mechanical/molecular mechanical calculations
J. M. Dieterich, H.-J. Werner, R. A. Mata, S. Metz and W. Thiel
J. Chem. Phys. 132, 035101 (2010)
2009
Electronic Excitation of Cl− in Liquid Water and at the Surface of a Cluster: A Sequential Born−Oppenheimer Molecular Dynamics/Quantum Mechanics Approach
N. Galamba, R. A. Mata and B. J. Costa Cabral
J. Phys. Chem. A 113, 14684 (2009)
A simple one-body approach to the calculation of the first electronic absorption band of water
R. A. Mata, H. Stoll and B. J. Costa Cabral
J. Chem. Theory and Comput. 5, 1829 (2009)
Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach
R. A. Mata, B. J. Costa Cabral, C. Millot, K. Coutinho and S. Canuto
J. Chem. Phys. 130, 014505 (2009)
2008
Incremental expansions for SCF interaction energies: A comparison for hydrogen-bonded clusters
R. A. Mata and H. Stoll
Chem. Phys. Lett. 465, 136 (2008)
The accuracy of local MP2 methods for conformational energies
J. Kaminsky, R. A. Mata, H.-J. Werner and F. Jensen
Mol. Phys. 106, 1899 (2008)
Correlation regions within a localized molecular orbital approach
R. A. Mata, M. Schütz and H.-J. Werner
J. Chem. Phys. 128, 144106 (2008)
Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase
R. A. Mata, H.-J. Werner, S. Thiel and W. Thiel
J. Chem. Phys. 128, 025104 (2008)
2007
Local correlation methods with a natural localized molecular orbital basis
R. A. Mata and H.-J. Werner
Mol. Phys. 105, 2753 (2007)
2006
Computation of smooth Potential Surfaces using Local Correlation Methods
R. A. Mata and H.-J. Werner
J. Chem. Phys. 125, 184110 (2006)
High accuracy computation of reaction barriers in enzymes
F. Claeyssens, J. N. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schütz, S. Thiel, W. Thiel and H.-J. Werner,
Angew. Chem., Int. Ed. 45 6856-6859 (2006)
2005
Comparative calculations for the A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) at levels up to CCSD(T)
S. Riedel, P. Pyykkö, R. A. Mata and H.-J. Werner
Chem. Phys. Lett. 405, 148 (2005)
2004
Structural, energetic, and electronic properties of (CH3CN)2-8 clusters by density functional theory
R. A. Mata and B. J. Costa Cabral
Journal of Molecular Structure (THEOCHEM) 673, 155-164 (2004)