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Beiträge in Zeitschriften und Büchern

Publikationen als Nachwuchsgruppenleiter in Gießen

(32) P. Esch, S. Heiles*, Investigating C=C positions and hydroxylation sites in lipids using Paternò-Büchi functionalization mass spectrometry, Analyst 145 2256-2266 (2020).


(31) S. Heiles, M. Kompauer, M. A. Müller, B. Spengler, Atmospheric-Pressure MALDI Mass Spectrometry Imaging at 213 nm Laser Wavelength, J. Am. Soc. Mass Spectrom. 31 326-335 (2020).


(30) P. Esch, M. Fischer, S. Heiles*, M. Schäfer*, Olefinic reagents tested for peptide derivatization with switchable properties: stable upon Collision Induced Dissociation and cleavable by In‐Source Paternò‐Büchi Reactions, J. Mass Spectrom. 54 976-986 (2019).

*Open Access*


(29) F. Wäldchen, B. Spengler, S. Heiles*, Reactive Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry Imaging Using an Intrinsically Photoreactive Paternò–Büchi Matrix for Double-Bond Localization in Isomeric Phospholipids, J. Am. Chem. Soc. 141 11816-11820 (2019).

Highlighted by GIT Laborportal.

Highlighted by innovations reports.


(28) F. Birk, M. A. Fraatz, P. Esch, S. Heiles, H. Zorn, Industrial Riboflavin Fermentation Broths Represent a Diverse Source of Natural Saturated and Unsaturated Lactones, J. Agric. Food Chem. 67 13460-13469 (2019).

*Special Issue:Advances in Bioflavor Research Symposium*

(27) I. S. Gilmore, S. Heiles, C. L. Pieterse, Metabolic Imaging at the Single-Cell Scale: Recent Advances in Mass Spectrometry Imaging, Annu. Rev. Anal. Chem. 12 201-224 (2019).


(26) S. Becher, P. Esch, S. Heiles*, Relative quantification of phosphatidylcholine sn-isomers using positive doubly-charged lipid-metal ion complexes, Anal. Chem. 90 11486 - 11494 (2018).


(25) P. Esch, S. Heiles*, Charging and charge switching of unsaturated lipids and apolar compounds using Paternò-Büchi reactions, J. Am. Soc. Mass Spectrom. 29 1971–1980 (2018).

(24) X. Ding, V. Garikapati, B. Spengler, S. Heiles*, Analysis of ketone-based neurosteroids by reactive low temperature plasma mass spectrometry, Rapid Commun. Mass Spectrom. 32 1439-1450 (2018).

(23) S. Heiles*, G. Berden, J. Oomens, E. R. Williams*, Competition between salt bridge and non-zwitterionic structures in deprotonated amino acid dimers, Phys. Chem. Chem. Phys. 20 15641-15652 (2018).

Voted 2018 PCCP HOT Article

(22) S. Becher, B. Spengler S. Heiles*, Effects of wavelength, fluence, and dose on fragmentation pathways and photoproduct ion yield in 213 nm and 266 nm ultraviolet photodissociation experiments

Eur. J. Mass Spectrom. - Peter Derrick Special Issue 24 54-65 (2018).


(21) F. Wäldchen, S. Becher, P. Esch, M. Kompauer S. Heiles*, Selective phosphatidylcholine double bond fragmentation and localization using Paternò-Büchi reactions and ultraviolet photodissociation, Analyst 142, 4744-4755, (2017).



(20) M. Kompauer, S. Heiles, B. Spengler, Autofocusing MALDI mass spectrometry imaging of tissue sections and 3D chemical topography of nonflat surfaces, Nat. Methods 14, 1156-1158 (2017).

Highlighted in News & Views by Nature Methods.

Highlighted by GIT Laborportal.

Highlighted by Analytik News.


Publikationen der Doktoranden und Post-Doc Zeit

(19) M. Kompauer, S. Heiles, B. Spengler, Atmospheric pressure MALDI mass spectrometry imaging of tissues and cells at 1.4-m lateral resolution, Nat. Methods 14, 90-96 (2017).

Highlighted in JLU press release.

Highlighted by Analytik News.

(18) S. Heiles, R. J. Cooper, M. J. DiTucci, E. R. Williams, Sequential water binding enthalpies for aqueous nanodrops containing a mono-, di- or trivalent ion and between 20 and 500 water molecules, Chem. Sci. 8, 2973-2982 (2017).

(17) M. Larossa, S. Heiles, J. Becker, B. Spengler, R. Hrdina, C-H Bond Arylation of Diamondoids by Palladium(II) Acetate, Adv. Synth. Catal. 358, 2163-2171 (2016).

(16) S. Heiles, R. J. Cooper, G. Berden, J. Oomens, E. R. Williams, Hydrogen Bond Mediated Stabilization of the Salt Bridge Structure for the Glycine Dimer Anion, Phys. Chem. Chem. Phys. 17, 30642-30647 (2015).


(15) R. J. Cooper, S. Heiles, E. R. Williams, Effects of Electronic Structure on the Hydration of PbNO+3 and SrNO+3 Ion Pairs, Phys. Chem. Chem. Phys. 17, 15963-15975 (2015).


(14) S. Heiles, R. J. Cooper, M. J. DiTucci, E. R. Williams, Hydration of Guanidinium Depends on its Local Environment, Chem. Sci. 6, 3420-3429 (2015).


(13) M. J. DiTucci, S. Heiles, E. R. Williams, Role of Water in Stabilizing Ferricyanide Trianion and Ion-Induced Effects to the Hydrogen Bonding Water Network at Long Distance, J. Am. Chem. Soc. 137, 1650-1657 (2015).

Highlighted in C&EN article "Far-Out Order In Solvents".


(12) C. J. Heard, S. Heiles, S. Vajda, R. L. Johnston, PdnAg(4-n) and PdnPt(4-n) clusters on Mg(100): A density functional surface genetic algorithm investigation, Nanoscale 6, 11777-11788 (2014).


(11) R. J. Cooper, S. Heiles, M. J. DiTucci, E. R. Williams, Hydration of Guanidinium: Second Shell Formation at Small Cluster Size, J. Phys. Chem. A 118, 5657 - 5666 (2014).


(10) S. Heiles*, R. L. Johnston, Global Optimization of Clusters Using Electronic Structure Methods, Int. J. Quantum Chem. 113, 2091 - 2109 (2013).


(9) D. A. Götz, S. Heiles, R. Schäfer, Polarizabilities of SiN (N=8-75) clusters from molecular beam electric deflection experiments, Eur. Phys. J. D 66, 293 (2012).


(8) S. Heiles*, R. L. Johnston, R. Schäfer, Bismuth-Doped Tin Clusters: Experimental and Theoretical Studies of Neutral Zintl Analogues, J. Phys. Chem. A 116, 7756 - 7764 (2012).


(7) S. Heiles, K. Hofmann, R. L. Johnston, R. Schäfer, Nine-atom tin-bismuth clusters: Mimicking excess-electrons by element substitution, ChemPlusChem 77, 532 - 535 (2012).


(6) D. A. Götz, S. Heiles, R. L. Johnston, R. Schäfer, Note: Gas phase structures of bare Si8 and Si11 clusters from molecular beam electric defection experiments, J. Chem. Phys. 136, 186101 (2012).


(5) S. Heiles, A. J. Logsdail, R. Schäfer, R. L. Johnston, Dopant-induced 2D–3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au–Ag nanoalloys, Nanoscale 4, 1109-1115 (2012).


(4) S. Heiles*, S. Schäfer and R. Schäfer, On the rotational temperature and structure dependence of electric field deflection experiments: A case study of germanium clusters, J. Chem. Phys. 135, 034303 (2011).


(3) S. Heiles*, S. Schäfer and R. Schäfer, Mass spectrometry and beam deflection studies of tin-lead nanoalloy clusters, Phys. Chem. Chem. Phys. 12, 247 - 253 (2010).


(2) R. S. Stoll, M. V. Peters, A. Kuhn, S. Heiles, R. Goddard, M. Bühl, C. M. Thiele and S. Hecht, Photoswitchable Catalysts: Correlating Structure and Conformational Dynamics with Reactivity by a Combined Experimental and Computational Approach, J. Am. Chem. Soc. 131, 357–367 (2009).


(1) S. Schäfer, S. Heiles, J. A. Becker and R. Schäfer, Electric deflection studies on lead clusters, J. Chem. Phys. 129, 044304 (2008).


* corresponding author

Weitere Publikationen & Buchbeiträge


(3) C. Huber, K. Pagel, W. Hoffmann, S. Heiles, K.-C. Schäfer, M. Kompauer, S. Gerbig, J. Soltwisch, Trendberichte: Analytische Chemie 2016/2017, Nachr. Chem. 66 389-399 (2018).


(2) S. Heiles, R. Schäfer, Dielectric Properties of Isolated Clusters, Springer, Dordrecht Heidelberg, 1. Edition, (2014).


(1) S. Heiles, T. Herrmann, Von Nobelpreisträgern lernen, Labor & More 04/09, 16-17 (2009).