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)

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)

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)

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)

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)

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)

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)

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)


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)


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)


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)


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)


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)


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)


Local correlation methods with a natural localized molecular orbital basis
R. A. Mata and H.-J. Werner
Mol. Phys. 105, 2753 (2007)


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)


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)


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)