Publikationen
- Large-scale ab initio calculations for C3,
M. Mladenovic, S. Schmatz and P. Botschwina,
J. Chem. Phys. 101, 5891 (1994). - A theoretical investigation of four electronic states of C6- and the ground state of C6,
S. Schmatz and P. Botschwina,
Chem. Phys. Lett. 235, 5 (1995). - Quantum-chemical investigations of small molecular anions,
P. Botschwina, S. Seeger, M. Mladenovic, B. Schulz, M. Horn, S. Schmatz, J. Flügge and R. Oswald,
Int. Rev. Phys. Chem. 14, 169 (1995). - Coupled-cluster calculations for linear C8- X˜2Pig X˜3Sigma-g,
S. Schmatz and P. Botschwina,
Chem. Phys. Lett. 245, 136 (1995). - Large-scale coupled cluster calculations for the linear carbon anions C3-, C4-, C7- and C10-,
S. Schmatz and P. Botschwina,
Int. J. Mass Spectr. Ion Proc. 149/150, 621 (1995). - Introduction and application of ab initio calculations,
P. Botschwina and S. Schmatz,
in: T. Baer, C. Y. Ng and I. Powis (Eds.), The Structure, Energetics and Dynamics of Organic Ions, Wiley Series in Chemistry and Physics (1996). - Intramolecular dynamics and density of states for HN2+,
S. Schmatz and M. Mladenovic,
Ber. Bunsenges. Phys. Chem.101, 372 (1997) [special issue 'Unimolecular Reaction Dynamics']. - Globale Potentialhyperflächen und genaue Schwingungszustandsdichten am Beispiel der Kationen HN2+ und HCO+ (Dissertation),
S. Schmatz,
Cuvillier, Göttingen 1997 (ISBN 3-89588-801-X) - Coupled cluster calculations for three low-lying doublet states of linear C10-,
P. Botschwina and S. Schmatz,
Chem. Phys. 225, 131 (1997). - Theoretical study of the rovibrational energy spectrum and the numbers and densities of bound vibrational states for the system HCO+ - HOC+,
M. Mladenovic and S. Schmatz,
J. Chem. Phys. 109, 4456 (1998). - Quantum dynamics on SN2 reactions: Influence of azimuthal rotations,
S. Schmatz and D. C. Clary,
J. Chem. Phys. 109, 8200 (1998). - Quantum-mechanical study of the resonances of the SN2 reaction Cl- + CH3Cl -> ClCH3 + Cl-,
M. I. Hernandez, J. Campos-Martinez, P. Villarreal, S. Schmatz and D. C. Clary,
Phys. Chem. Chem. Phys. 1, 1197 (1999). - Quantum scattering calculations on the SN2 reaction Cl- + CH3Br -> ClCH3 + Br-,
S. Schmatz and D. C. Clary,
J. Chem. Phys. 110, 9483 (1999). - Photophysical characteristics of directly linked pyrene-dimethylaniline derivatives,
S. Techert, S. Schmatz, A. Wiessner and H. Staerk,
J. Phys. Chem. A , 104, 5700 (2000). - Coupled cluster calculations for the SN2 reaction Cl- + CH3Br -> ClCH3 + Br-,
S. Schmatz, P. Botschwina and H. Stoll,
Int. J. Mass Spectrom. Ion Proc. 201, 277 (2000). - Theoretical investigations of free radicals and negative molecular ions and their calculated photoelectron spectra,
P. Botschwina, M. Horn, R. Oswald and S. Schmatz,
J. Electr. Spectr., 108 , 109 (2000). - Quantum dynamics of SN2 reactions on CCSD(T) potential energy surfaces: Cl- + CH3Cl and Cl- + CH3Br,
S. Schmatz,
Chem. Phys. Lett. 330 , 188 (2000) . - Quantum Dynamics of gas-phase SN2 reactions,
S. Schmatz and D.C. Clary,
in: A. Lagana, A. Riganelli (Eds.), Reaction and Molecular Dynamics. [Proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999).] Lecture Notes in Chemistry 75, Springer, pp. 299 (2000). - Silyl group insertion into the N-N bond: Experimental and quantum chemical results,
E. Gellermann, U. Klingebiel, M. Noltemeyer and S. Schmatz,
J. Am. Chem. Soc. 123 , 378 (2001). - Symmetry specificity in the unimolecular decay of the Cl-... CH3Cl complex: Two-mode quantum calculations on a coupled-cluster [CCSD(T)] potential energy surface,
S. Schmatz, P. Botschwina, J. Hauschildt and R. Schinke,
J. Chem. Phys. 114 , 5233 (2001). - Formation of (SiN2SiC)-five-membered rings by intramolecular insertion of Si-N: A quantum chemical study,
S. Schmatz,
J. Phys. Chem. A 105 , 3875 (2001). - Unimolecular decay of the [ClCH3 ... Cl]- complex: Influence of symmetry breaking,
J. Hauschildt, S. Schmatz, R. Schinke and P. Botschwina,
Phys. Chem. Chem. Phys. 3 , 2275 (2001). - Numbers and densities of states from an efficient approach to phase space integration,
G. Taubmann and S. Schmatz,
Phys. Chem. Chem. Phys. 3 , 2296 (2001). - Time-resolved fluorescence quenching and solvatochromy of directly linked pyrene-DMA derivatives in alcoholic solution,
S. Techert, A. Wiessner, S. Schmatz and H. Staerk,
J. Phys. Chem. B 105 , 7579 (2001). - Theoretical investigations of proton-bound cluster ions,
P. Botschwina, T. Dutoi, M. Mladenovic, R. Oswald, S. Schmatz and H. Stoll,
Faraday Discuss. 118, 433 (2001). - Cyclisation and isomerisation mechanisms in silylhydrazine chemistry,
U. Klingebiel, S. Schmatz, E. Gellermann, C. Drost and M. Noltemeyer,
Monatshefte fur Chemie (Chemical Monthly) 132 , 1105 (2001). - Silylhydrazines and dimeric N,N'-Dilithium-N,N'-bis(silyl)hydrazides - Syntheses, Reactions, Isomerisations -,
E. Gellermann, U. Klingebiel, T. Pape, F. Dall'Antonia, T.R. Schneider and S. Schmatz, 11
Z. Anorg. Allg. Chem. 2001, 2581 (2001). - Unimolecular rearrangement reactions in silylpyrazolones - A theoretical approach,
S. Schmatz,
Organometallics 21, 864 (2002).
Published January 31, 2002. - Thermal isomerisation of tris(silyl)hydroxylamines to silyldisiloxanes - Experimental and quantum chemical results,
S. Schmatz, F. Diedrich, C. Ebker and U. Klingebiel,
Eur. J. Inorg. Chem. 2002, 876 (2002). - Relaxation dynamics of deuterated formyl and isoformyl cations,
R. Wester, U. Hechtfischer, L. Knoll, M. Lange, J. Levin, M. Scheffel, D. Schwalm, A. Wolf, A. Baer, Z. Vager, D. Zajfman, M. Mladenovic and S. Schmatz,
J. Chem. Phys. , 116, 7000 (2002). - On the possibility of the observation of time-resolved X-ray diffraction of large-amplitude motion in the liquid phase,
S. Techert and S. Schmatz,
Z. Phys. Chem. 216, 575 (2002) [special edition in honor of Professor J. Troe]. - Resonances in SN2 reactions: Two-mode quantum calculations for Cl-+ CH3Br on a coupled-cluster potential energy surface,
S. Schmatz, P. Botschwina, J. Hauschildt and R. Schinke,
J. Chem. Phys. 117, 9710 (2002). - Long-range effects in the density of loosely bound states of ion-dipole systems: The SN2 complex Cl- ... CH3Cl,
A. Delon, S. Heiliette and S. Schmatz,
Phys. Chem. Chem. Phys. 4, 6006 (2002). - Structure and rearrangement reactions of bis(organylsilyl)organylstannylhydroxylamines: A joint theoretical / experimental study,
S. Schmatz, C. Ebker, T. Labahn, H. Stoll and U. Klingebiel,
Organometallics 22, 490 (2003).
Published December 28 2002. - Ultrafast decarboxylation of organic peroxides in solution: Interplay of different experimental approaches and theoretical modelling,
B. Abel. J. Assmann, M. Buback, M. Kling, S. Schmatz and J. Schroeder,
Angew. Chem. 115, 311 (2003);
Angew. Chem. Int. Ed. 42, 299 (2003). - Bilinear Jahn-Teller coupling effects in the methoxy radical: impact on photoelectron spectra and spin-orbit splittings,
J. Schmidt-Klügmann, H. Köppel, S. Schmatz and P. Botschwina,
Chem. Phys. Lett. 369, 21 (2003). - Aminosilanolates as precursors of four- and eight-membered (SiNSiO)-rings,
C. Reiche, S. Kliem, U. Klingebiel, M. Noltemeyer, C. Voit, R. Herbst-Irmer and S. Schmatz,
J. Organomet. Chem. 667, 24 (2003). - Four-mode calculations of resonance states of intermediate complexes in the SN2 reaction Cl- + CH3Cl' -> ClCH3 + Cl'-,
S. Schmatz and J. Hauschildt,
J. Chem. Phys. 118, 4499 (2003).
Published February 20, 2003. - Stable Bis(hydroxylamino)silanes - Building blocks for isomeric bis(silylhydroxylamino)silanes,
C. Ebker, F. Diedrich, U. Klingebiel, M. Noltemeyer and S. Schmatz,
Organometallics 22, 2594 (2003).
Published May 14, 2003. - Experimental and theoretical investigations of the ultrafast photoinduced decomposition of organic peroxides in solution: Formation and decarboxylation of benzoyloxy radicals,
B. Abel, J. Assmann, P. Botschwina, M. Buback, M. Kling, R. Oswald, S. Schmatz, J. Schroeder and T. Witte,
J. Phys. Chem. A 107, 5157 (2003). - Intramolecular rearrangement of organosilyl groups between oxygen and nitrogen in aminosiloxanes: A joint experimental-theoretical study,
S. Kliem, U. Klingebiel and S. Schmatz,
J. Organomet. Chem. 686, 16 (2003) (Special Edition 'What's New in Silicon Chemistry?', Eds. G. Bertrand and R. Corriu). - Decarboxylation of carbonyloxy radicals: A density functional study,
M. Kling and S. Schmatz,
Phys. Chem. Chem. Phys. 5 , 3891 (2003). - Cyclic silylhydrazines -Synthesis, isomerisations and quantum chemical calculations,
U. Klingebiel and S. Schmatz,
in: N. Auner and J. Weis (Eds.), Organosilicon Chemistry V : From Molecules to Materials, Weinheim, Wiley-VCH, pp. 233 (2003). - Silylhydroxylamines - Synthesis, isomerisation and quantum chemical results,
C. Ebker, F. Diedrich, S. Schmatz and U. Klingebiel,
in: N. Auner and J. Weis (Eds.), Organosilicon Chemistry V : From Molecules to Materials, Weinheim, Wiley-VCH, pp. 246 (2003). - Isomeric cyclosilazanes and their application as precursors for silicon-based ceramics,
N. Helmold, V. Liebau, U. Klingebiel and S. Schmatz,
in: N. Auner and J. Weis (Eds.), Organosilicon Chemistry V: From Molecules to Materials, Weinheim, Wiley-VCH, pp. 261 (2003). - A seemingly well understood light-induced peroxide decarboxylation reaction reinvestigated with femtosecond time resolution,
B. Abel, M. Buback, M. Kling, S. Schmatz and J. Schroeder,
J. Am. Chem. Soc. 125, 13274 (2003). - Ultrafast decarboxylation of carbonyloxy radicals: Influence of molecular structure,
B. Abel, J. Assmann, M. Buback, C. Grimm, M. Kling, S. Schmatz, J. Schroeder and T. Witte,
J. Phys. Chem. A 107, 3499 (2003). - Mono- and bis(hydroxylamino)silanes - synthesis, isomerisation and quantum chemical calculations,
C. Ebker, S. Schmatz, F. Diedrich and U. Klingebiel,
Silicon Chem. 2, 117 (2003). - Unusual isomerization reactions in 1,3-diaza-2-silacyclopentanes,
S. Schmatz, B. Fredelake, M. Jendras and U. Klingebiel,
Organometallics 23, 1180 (2004).
Published February 18, 2004. - Femtochemistry of organic peroxides: ultrafast formation and decarboyxlation of carbonyloxy radicals,
B. Abel, M. Buback, Ch. Grimm, M. Kling, S. Schmatz and J. Schroeder,
in: C. Hynes and M. Martin (Eds.) Ultrafast molecular events in chemistry and biology, Proceedings of the Femtochemistry VI, Elsevier, p. 287 (2004), ISBN 0444516565. - Quantum dynamics of gas-phase SN2 reactions,
S. Schmatz,
ChemPhysChem 5, 600 (2004) [invited review article].
Published May 14, 2004. - State-selected dynamics of the complex-forming bimolecular reaction Cl- + CH3Cl' -> ClCH3 + Cl'-: A four-dimensional quantum scattering study,
C. Hennig and S. Schmatz,
J. Chem. Phys. 121, 220 (2004).
Published June 18, 2004. - (Fluorosilyl)ethylenediamines and fluorosilyl-1,3-diaza-2-silacyclopentanes,
B. Fredelake, C. Ebker, U. Klingebiel, M. Noltemeyer and S. Schmatz,
J. Fluor. Chem. 125, 1007 (2004). - Quantum dynamics of the complex-forming bimolecular reaction Cl- + CD3Cl' -> ClCD3 + Cl'- on a four-dimensional coupled-cluster potential surface,
P. Botschwina, C. Hennig and S. Schmatz,
Phys. Chem. Chem. Phys. 6, 4630 (2004). - Photo-induced decomposition of organic peroxides: Ultrafast formation and decarboxylation of carbonyloxy radicals,
M. Buback, M. Kling, S. Schmatz and J. Schroeder,
Phys. Chem. Chem. Phys. 6, 5441 (2004) [invited article]. “Hot article” - Rearrangement of organosilyl groups between oxygen and nitrogen in aminosiloxanes, Part II,
S. Kliem, U. Klingebiel and S. Schmatz,
J. Organomet. Chem. 690, 1100 (2005). - Reaction cross sections and rate constant in complex forming bimolecular reactions: A 4D study on Cl- + CH3Cl,
C. Hennig and S. Schmatz,
Phys. Chem. Chem. Phys. 7, 1552 (2005). - Four-mode quantum calculations of resonance states in complex-forming bimolecular reactions: Cl- + CH3Br,
S. Schmatz,
J. Chem. Phys. 122, 234306 (2005).
Published June 20, 2005. - Four-dimensional quantum study on exothermic complex-forming reactions: Cl- + CH3Br -> ClCH3 + Br-,
C. Hennig and S. Schmatz,
J. Chem. Phys. 122, 234307 (2005).
Published June 20, 2005. - 19-electron intermediates and cage-effects in the photochemical disproportionation of [CpW(CO)3]2 with Lewis bases,
J. F. Cahoon, M. F. Kling, S. Schmatz and C. B. Harris,
J. Am. Chem. Soc. 127, 12555 (2005). - Decomposition of tertiary alkoxy radicals,
M. Buback, M. Kling and S. Schmatz,
Z. Phys. Chem. 219, 1205 (2005) [special issue in honor of Prof. Dr. E. U. Franck]. - Intermolecular interconversions in cyclosilazane chemistry: A joint experimental-theoretical study,
U. Klingebiel, N. Helmold and S. Schmatz,
Adv. Organomet. Chem. 54, 1 (2006). - Rotating top approximation in reduced-dimensionality quantum calculations of rate constants: Application to complex-forming nucleophilic substitution,
C. Hennig and S. Schmatz,
J. Phys. Chem. A 110, 1524 (2006) [William L. Hase Festschrift]. - Secondary kinetic isotope effect in nucleophilic substitution: A quantum-mechanical approach,
C. Hennig and S. Schmatz,
J. Phys. Chem. A 110, 3071 (2006). - Trendbericht Theoretische Chemie 2005: Reaktionsdynamik,
S. Schmatz,
Nachrichten aus der Chemie 54, 278 (2006). - Chiral thiourea-based bifunctional organocatalysts in the asymmetric nitro-Michael addition: A joint experimental-theoretical study,
D. Yalalov, S. B. Tsogoeva and S. Schmatz,
Adv. Synth. Catal. 348, 826 (2006). - Origin of syn/anti diastereoselectivity in aldehyde and ketone crotylation reactions: A combined theoretical and experimental study,
L. F. Tietze, T. Kinzel and S. Schmatz,
J. Am. Chem. Soc. 128, 11483 (2006). - Cyclization of di(tert-butyl-methyl)ketazine to 1,2-diaza-3-bora- and 1,2-diaza-3-sila-cyclopent-5-enes,
F. Armbruster, N. Armbruster, U. Klingebiel, M. Noltemeyer and S. Schmatz,
Z. Naturforsch. 61b, 1261 (2006). - Ab initio treatment of time-resolved x-ray scattering: Application to the photoisomerization of stilbene,
A. Debnarova, S. Techert and S. Schmatz,
J. Chem. Phys. 125, 224101 (2006).
Published December 8, 2006.
Selected for the January 2007 issue of the Virtual Journal of Ultrafast Science. - Intramolecular rearrangement of organosilyl groups in silylamines: A joint experimental-theoretical study,
C. Matthes, M. Noltemeyer, U. Klingebiel and S. Schmatz,
Organometallics 26, 838 (2007).
Published January 18, 2007. - New highly enantioselective thiourea-based bifunctional organocatalysts for nitro-Michael addition reactions,
S. Wei, D. A. Yalalov, S. B. Tsogoeva and S. Schmatz,
Catalysis Today 121, 151 (2007). - A missing reaction step in dithiobenzoate-mediated RAFT polymerization,
M. Buback, O. Janssen, R. Oswald, S. Schmatz and P. Vana,
Macromol. Symp. 248, 158 (2007). - Spectator modes in reaction dynamics revisited: Reaction cross sections and rate constant for Cl- + CH3Br -> ClCH3 + Br- from quantum scattering,
C. Hennig and S. Schmatz,
Chem. Phys. Lett. 446, 250 (2007). - From lithium ketazides to isomeric silylketazine-rings – Imine-enamine tautomerism,
N. Armbruster, M. Görth, U. Klingebiel and S. Schmatz,
J. Organomet. Chem. 693, 197 (2008). - Determination of the origin of stereoselectivity in multiple-transition-state reactions using DFT calculations: Enantioselective synthesis of homoallylic alcohols from aliphatic methyl ketones via an auxiliary-mediated allylation,
L. F. Tietze, T. Kinzel and S. Schmatz,
J. Am. Chem. Soc. 130, 4386 (2008).
Published March 11, 2008. - Approximate calculation of anharmonic densities of vibrational states for very large molecules,
S. Schmatz,
Chem. Phys. 346, 198 (2008) [special issue in honor of Prof. Dr. P. Botschwina]. - First trichloroaluminum adducts of silyliminoborenes,
H. Ott, C. Matthes, S. Schmatz, U. Klingebiel and D. Stalke,
Z. Naturforsch. 63b, 1023 (2008). - Stereoselective allylation of ketones: Explanation for the unusual inversion of the induced stereochemistry in the auxiliary-mediated crotylation and pentylation of butanone by DFT calculations,
L. F. Tietze, T. Kinzel and S. Schmatz,
Chem. Eur. J. 15, 1706 (2009).
Published January 2, 2009. - Intramolecular Ring Expansion of a 2-Lithium-anilido-2-fluoro-1,3-diaza-2-silacyclopentene to a 1,3,5-Triaza-7-bora-2-silacycloheptene – Experimental and Quantum-chemical results,
S. Abraham, S. Schmatz, U. Klingebiel and A. Fischer,
Z. Anorg. Allg. Chem. 636, 576 (2010).
Published October 28, 2009. - Rotational effects in complex-forming bimolecular substitution reactions: A quantum-mechanical approach,
C. Hennig and S. Schmatz,
J. Chem. Phys. 131, 224303 (2009).
Published December 8, 2009. - Thermal isomerisation of a sileneketazine to a diazasilacyclopentene: Experimental and theoretical studies,
M. Görth, S. Abraham, S. Schmatz, H. Ott, D. Stalke and U. Klingebiel,
Z. Naturforsch. 65b, 107 (2010). - Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine,
A. Debnarova, S. Techert and S. Schmatz,
J. Chem. Phys. 133, 124309 (2010).
Published September 24, 2010. - Computational studies of the x-ray scattering properties of laser aligned stilbene,
A. Debnarova, S. Techert and S. Schmatz,
J. Chem. Phys. 134, 054302 (2011).
Published February 1, 2011. - Limitations of high-intensity soft X-ray laser fields for the characterisation of water chemistry: Coulomb explosion of the octamer water cluster,
A. Debnarova, S. Techert and S. Schmatz,
Phys. Chem. Chem. Phys. 14, 9606 (2012).
Published June 8, 2012. - Differential reaction cross sections from rotationally resolved quantum scattering calculations: Application to gas-phase SN2 reactions,
C. Hennig and S. Schmatz,
Phys. Chem. Chem. Phys. 14, 12982 (2012).
Published August 17, 2012. - Contribution of Coulomb explosion to form factor and mosaicity spread in single particle x-ray scattering,
A. Debnarova, S. Techert and S. Schmatz,
Phys. Chem. Chem. Phys. 16, 792 (2014).
Published November 25, 2013. - Trichloroalane addition to bis(silyl)amino-silyliminoborines: a theoretical study,
S. Abraham, U. Klingebiel and S. Schmatz,
J. Iran. Chem. Soc. 12, 183 (2015).
Published June 27, 2014. - Mechanisms of SN2 reactions: insights from a nearside/farside analsis,
C. Hennig and S. Schmatz,
Phys. Chem. Chem. Phys. 17, 26670 (2015).
Published September 22, 2015. - Reaction cross sections and thermal rate constant for Cl- + CH3Br → ClCH3 + Br- from J-dependent quantum scattering calculations.
C. Hennig and S. Schmatz,
Phys. Chem. Chem. Phys. 18, 19668 (2016).
Published July 6, 2016. - Theoretical studies on chiral formamide-mediated asymmetric allylation of aldimines.
D. A. Yalalov and S. Schmatz,
J. Iran. Chem. Soc. 17, 623 (2020).
Published online October 26, 2019.