Publications

Gruet, S.; Pirali, O.; Steber, A. L.; Schnell, M.: The structural determination and skeletal ring modes of tetrahydropyran. Physical Chemistry Chemical Physics 21 (6), pp. 3016 - 3023 (2019)

Surin, L.; Tarabukin, I.; Pérez, C.; Schnell, M.: Microwave spectra and nuclear quadrupole structure of the NH3–N2 van der Waals complex and its deuterated isotopologues. The Journal of Chemical Physics 149 (22), 224305 (2018)

Zinn, S.; Schnell, M.: Flexibility at the fringes: Conformations of the steroid hormone β‐estradiol. ChemPhysChem 19 (21), pp. 2915 - 2920 (2018)

Graneek, J. B.; Bailey, W. C.; Schnell, M.: Electron-withdrawing effects on the molecular structure of 2- and 3-nitrobenzonitrile revealed by broadband rotational spectroscopy and their comparison with 4-nitrobenzonitrile. Physical Chemistry Chemical Physics 34, pp. 22210 - 22217 (2018)

Dietrich, F.; Bernhard, D.; Fatima, M.; Pérez, C.; Schnell, M.; Gerhards, M.: The Effect of Dispersion on the Structure of Diphenyl Ether Aggregates. Angewandte Chemie, International Edition in English 57 (30), pp. 9534 - 9537 (2018)

Bernhard, D.; Dietrich, F.; Fatima, M.; Pérez, C.; Gottschalk, H. C.; Wuttke, A.; Mata, R. A.; Suhm, M. A.; Schnell, M.; Gerhards, M.: The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking. Beilstein Journal of Organic Chemistry 14, pp. 1642 - 1654 (2018)

Pinacho, P.; Krin, A.; Pérez, C.; Zinn, S.; López, J. C.; Blanco, S.; Schnell, M.: Microsolvated complexes of ibuprofen as revealed by high-resolution rotational spectroscopy. Physical Chemistry Chemical Physics 20 (23), pp. 15635 - 15640 (2018)

Gruet, S.; Pérez, C.; Steber, A. L.; Schnell, M.: Where's water? The many binding sites of hydantoin. Physical Chemistry Chemical Physics 20 (8), pp. 5545 - 5552 (2018)

Temelso, B.; Klein, K. L.; Mabey, J. W.; Pérez, C.; Pate, B. H.; Kisiel, Z.; Shields, G. C.: Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications. Journal of Chemical Theory and Computation 14 (2), pp. 1141 - 1153 (2018)

Krin, A.; Pérez, C.; Pinacho, P.; Quesada‐Moreno, M. M.; López‐González, J. J.; Avilés‐Moreno, J. R.; Blanco, S.; López, J. C.; Schnell, M.: Structure Determination, Conformational Flexibility, Internal Dynamics, and Chiral Analysis of Pulegone and Its Complex with Water. Chemistry – A European Journal 24 (3), pp. 721 - 729 (2018)

Domingos, S. R.; Pérez, C.; Schnell, M.: Sensing Chirality with Rotational Spectroscopy. Annual Review of Physical Chemistry 69, pp. 499 - 519 (2018)

Steber, A. L.; Pérez, C.; Temelso, B.; Shields, G. C.; Rijs, A. M.; Pate, B. H.; Kisiel, Z.; Schnell, M.: Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene. The Journal of Physical Chemistry Letters 8 (23), pp. 5744 - 5750 (2017)

Fokin, A. A.; Zhuk, T. S.; Blomeyer, S.; Pérez, C.; Chernish, L. V.; Pashenko, A. E.; Antony, J.; Vishnevskiy, Y. V.; Berger, R. J. F.; Grimme, S. et al.; Logemann, C.; Schnell, M.; Mitzel, N. W.; Schreiner, P. R.: Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers. Journal of the American Chemical Society 139 (46), pp. 16696 - 16707 (2017)

Graneek, J. B.; Pérez, C.; Schnell, M.: Structural determination and population transfer of 4-nitroanisole by broadband microwave spectroscopy and tailored microwave pulses. The Journal of Chemical Physics 147 (15), 154306 (2017)

Pérez, C.; Steber, A. L.; Domingos, S. R.; Krin, A.; Schmitz, D.; Schnell, M.: Coherent Enantiomer‐Selective Population Enrichment Using Tailored Microwave Fields. Angewandte Chemie International Edition 56 (41), pp. 12512 - 12517 (2017)

Domingos, S. R.; Pérez, C.; Schnell, M.: On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone. The Journal of Chemical Physics 147 (12), 124310 (2017)

Domingos, S. R.; Cnossen, A.; Buma, W. J.; Browne, W. R.; Feringa, B. L.; Schnell, M.: Cold Snapshot of a Molecular Rotary Motor Captured by High‐Resolution Rotational Spectroscopy. Angewandte Chemie International Edition 56 (37 SI), pp. 11209 - 11212 (2017)

Bernhard, D.; Dietrich, F.; Fatima, M.; Pérez, C.; Poblotzki, A.; Jansen, G.; Suhm, M. A.; Schnell, M.; Gerhards, M.: Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited state. Physical Chemistry Chemical Physics 19 (27), pp. 18076 - 18088 (2017)

Arenas, B.; Gruet, S.; Steber, A. L.; Schnell, M.: A global study of the conformers of 1,2-propanediol and new vibrationally excited states. Journal of Molecular Spectroscopy 337 (SI), pp. 9 - 16 (2017)

Pérez, C.; Steber, A. L.; Rijs, A. M.; Temelso, B.; Shields, G. C.; Lopez, J. C.; Kisiel, Z.; Schnell, M.: Corannulene and its complex with water: a tiny cup of water. Physical Chemistry Chemical Physics 19 (22), pp. 14214 - 14223 (2017)

Uriarte, I.; Pérez, C.; Caballero‐Mancebo, E.; Basterretxea, F. J.; Lesarri, A.; Fernández, J. A.; Cocinero, E. J.: Structural Studies of Nicotinoids: Cotinine versus Nicotine. Chemistry – A European Journal 23 (30), pp. 7238 - 7244 (2017)

Arenas, B.; Gruet, S.; Steber, A. L.; Giuliano, B. M.; Schnell, M.: Chirped-pulse Fourier transform millimeter-wave spectroscopy of ten vibrationally excited states of i-propyl cyanide: exploring the far-infrared region. Physical Chemistry Chemical Physics 19 (3), pp. 1751 - 1756 (2017)

Graneek, J. B.; Merz, S.; Patterson, D.; Betz, T.; Schnell, M.: Simulating Spatial Microwave Manipulation of Polyatomic Asymmetric-Top Molecules Using a Multi-Level Approach. ChemPhysChem 17 (22), pp. 3624 - 3630 (2016)

Domingos, S. R.; Pérez, C.; Schnell, M.: Communication: Structural locking mediated by a water wire: A high-resolution rotational spectroscopy study on hydrated forms of a chiral biphenyl derivative. The Journal of Chemical Physics 145 (16), 161103 (2016)

Pérez, C.; López, J. C.; Blanco, S.; Schnell, M.: Water-Induced Structural Changes in Crown Ethers from Broadband Rotational Spectroscopy. The Journal of Physical Chemistry Letters 7 (20), pp. 4053 - 4058 (2016)

Medcraft, C.; Zinn, S.; Schnell, M.; Poblotzki, A.; Altnöder, J.; Heger, M.; Suhm, M. A.; Bernhard, D.; Stamm, A.; Dietrich, F. et al.; Gerhards, M.: Aromatic embedding wins over classical hydrogen bonding – a multi-spectroscopic approach for the diphenyl ether–methanol complex. Physical Chemistry Chemical Physics 18 (37), pp. 25975 - 25983 (2016)

Karir, G.; Fatima, M.; Viswanathan, K. S.: The elusive ≡C-H⋯O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study. Journal of Chemical Sciences 128 (10), pp. 1557 - 1569 (2016)

Domingos, S. R.; Pérez, C.; Medcraft, C.; Pinacho, P.; Schnell, M.: Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy. Physical Chemistry Chemical Physics 18 (25), pp. 16682 - 16689 (2016)

Pérez, C.; Caballero-Mancebo, E.; Lesarri, A.; Cocinero, E. J.; Alkorta, I.; Suenram, R. D.; Grabow, J.-U.; Pate, B. H.: The Conformational Map of Volatile Anesthetics: Enflurane Revisited. Chemistry – A European Journal 22 (28), pp. 9804 - 9811 (2016)

Zinn, S.; Medcraft, C.; Betz, T.; Schnell, M.: High-Resolution Rotational Spectroscopy Study of the Smallest Sugar Dimer: Interplay of Hydrogen Bonds in the Glycolaldehyde Dimer. Angewandte Chemie International Edition 55 (20), pp. 5975 - 5980 (2016)

Drayna, G. K.; Hallas, C.; Wang, K.; Domingos, S. R.; Eibenberger, S.; Doyle, J. M.; Patterson, D.: Direct Time-Domain Observation of Conformational Relaxation in Gas-Phase Cold Collisions. Angewandte Chemie International Edition 55 (16), pp. 4957 - 4961 (2016)

Richardson, J. O.; Pérez, C.; Lobsiger, S.; Reid, A. A.; Temelso, B.; Shields, G. C.; Kisiel, Z.; Wales, D. J.; Pate, B. H.; Althorpe, S. C.: Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism. Science 351 (6279), pp. 1310 - 1313 (2016)

Shubert, V. A.; Schmitz, D.; Pérez, C.; Medcraft, C.; Krin, A.; Domingos, S. R.; Patterson, D.; Schnell, M.: Chiral Analysis Using Broadband Rotational Spectroscopy. The Journal of Physical Chemistry Letters 7 (2), pp. 341 - 350 (2016)

Nicu, V. P.; Domingos, S. R.; Strudwick, B. H.; Brouwer, A. M.; Buma, W. J.: Interplay of Exciton Coupling and Large-Amplitude Motions in the Vibrational Circular Dichroism Spectrum of Dehydroquinidine. Chemistry – A European Journal 22 (2), pp. 704 - 715 (2016)

Pérez, C.; Krin, A.; Steber, A. L.; López, J. C.; Kisiel, Z.; Schnell, M.: Wetting Camphor: Multi-Isotopic Substitution Identifies the Complementary Roles of Hydrogen Bonding and Dispersive Forces. The Journal of Physical Chemistry Letters 7 (1), pp. 154 - 160 (2016)

Medcraft, C.; Schnell, M.: A Comparative Study of Two Bicyclic Ethers, Eucalyptol and 1,4-Cineole, by Broadband Rotational Spectroscopy. Zeitschrift für Physikalische Chemie: International journal of research in physical chemistry and chemical physics 230 (1), pp. 1 - 14 (2016)

Domingos, S. R.; Hartl, F.; Buma, W. J.; Woutersen, S.: Elucidating the Structure of Chiral Molecules by using Amplified Vibrational Circular Dichroism: From Theory to Experimental Realization. ChemPhysChem 16 (16), pp. 3363 - 3373 (2015)

Zinn, S.; Betz, T.; Medcraft, C.; Schnell, M.: Structure determination of trans-cinnamaldehyde by broadband microwave spectroscopy. Physical Chemistry Chemical Physics 17 (24), pp. 16080 - 16085 (2015)

Shubert, V. A.; Schmitz, D.; Medcraft, C.; Krin, A.; Patterson, D.; Doyle, J. M.; Schnell, M.: Rotational spectroscopy and three-wave mixing of 4-carvomenthenol: A technical guide to measuring chirality in the microwave regime. The Journal of Chemical Physics 142 (21), 214201 (2015)

Schmitz, D.; Shubert, V. A.; Patterson, D.; Krin, A.; Schnell, M.: Phase Dependence of Double-Resonance Experiments in Rotational Spectroscopy. The Journal of Physical Chemistry Letters 6 (8), pp. 1493 - 1498 (2015)

Schmitz, D.; Shubert, V. A.; Betz, T.; Schnell, M.: Exploring the conformational landscape of menthol, menthone, and isomenthone: a microwave study. Frontiers in Chemistry 3, 15 (2015)

Betz, T.; Zinn, S.; Schnell, M.: The shape of ibuprofen in the gas phase. Physical Chemistry Chemical Physics 17 (6), pp. 4538 - 4541 (2015)

Medcraft, C.; Wolf, R.; Schnell, M.: High-resolution spectroscopy of the chiral metal complex [CpRe(CH₃)(CO)(NO)]: A potential candidate for probing parity violation. Angewandte Chemie International Edition 53 (43), pp. 11656 - 11659 (2014)

Schmitz, D.; Shubert, V. A.; Giuliano, B.M.; Schnell, M.: The broadband microwave spectra of the monoterpenoids thymol and carvacrol: Conformational landscape and internal dynamics. The Journal of Chemical Physics 141 (3), 034304 (2014)

Betz, T.; Zinn, S.; Graneek, J. B.; Schnell, M.: Nuclear quadrupole coupling constants of two chemically distinct nitrogen atoms in 4-aminobenzonitrile. The Journal of Physical Chemistry A 118 (28), pp. 5164 - 5169 (2014)

Patterson, D.; Schnell, M.: New studies on molecular chirality in the gas phase: Enantiomer differentiation and determination of enantiomeric excess. Physical Chemistry Chemical Physics 16 (23), pp. 11114 - 11123 (2014)

Shubert, V. A.; Schmitz, D.; Schnell, M.: Enantiomer-sensitive spectroscopy and mixture analysis of chiral molecules containing two stereogenic centers – Microwave three-wave mixing of menthone. Journal of Molecular Spectroscopy 300, pp. 31 - 36 (2014)

Shubert, V. A.; Schmitz, D.; Patterson, D.; Doyle, J. M.; Schnell, M.: Identifying enantiomers in mixtures of chiral molecules with broadband microwave spectroscopy. Angewandte Chemie International Edition 53 (4), pp. 1152 - 1155 (2014)

Schnell, M.; Bunker, P.; Helden, G. v.; Grabow, J.-U.; Meijer, G.; van der Avoird, A.: Stark Effect in the Benzene Dimer. The Journal of Physical Chemistry A 117 (50), pp. 13775 - 13778 (2013)

Satterthwaite, L.; Eibenberger, S.; Pérez, C.; Broadrup, R.; Patterson, D.: Sensitive chiral analysis of chiral isotopologues via microwave three-wave mixing. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 255, 210. 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, March 18, 2018 - March 22, 2018. AMER CHEMICAL SOC, WASHINGTON, DC 20036 USA (2018)