Publikationen

2020

Following the microscopic pathway to adsorption through chemisorption and physisorption wells
Dmitriy Borodin, Igor Rahinov, Pranav R. Shirhatti, Meng Huang, Alexander Kandratsenka, Daniel J. Auerbach, Tianli Zhong, Hua Guo, Dirk Schwarzer, Theofanis N. Kitsopoulos, Alec M. Wodtke
Science 176 (2020), 6510, 1461-1465


Three colour solid-state luminescence from positional isomers of facilely modifiedthiophosphoranyl anthracenes
Timo Schillmöller, Paul Niklas Ruth, Regine Herbst-Irmer, Dietmar Stalke
Chem. Commun. 56 (2020), 7479-7482


Analysis of solid-state luminescence emission amplification at substituted anthracenes by host-guest complex formation
Timo Schillmöller, Paul Niklas Ruth, Regine Herbst-Irmer, Dietmar Stalke
Chem. Eur. J. (2020), online


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 (2020) early view


"A Platinum(II) Metallonitrene with a Triplet Ground State“
Jian Sun, Josh Abbenseth, Hendrik Verplancke, Martin Diefenbach, Bas de Bruin, David Hunger, Christian Würtele, Joris van Slageren, Marc C. Holthausen, Sven Schneider
Nature Chem., (2020).


Shifting formic acid dimers into perspective: vibrational scrutiny in helium nanodroplets
Katharina E. A. Meyer, Julia A. Davies, Andrew M. Ellis
Phys. Chem. Chem. Phys. 22 (2020) 9637–9646


2-Methoxyethanol: Harmonic tricks, anharmonic challenges and chirality-sensitive chain aggregation
Maxim Gawrilow, Martin A. Suhm
Phys. Chem. Chem. Phys. 22 (2020) 15303–15311


Glycolic Acid as a Vibrational Anharmonicity Benchmark
Arman Nejad, Enno Meyer, Martin A. Suhm
J. Phys. Chem. Lett. 11 (2020) 5228–5233


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 (2020) 164303


An NHC-supported Borole Cation
Tobias Heitkemper, Christian. P. Sindlinger
Chemistry – European Journal (2020), 26, 11684-11689


2,5-bis-Trimethylsilyl substituted Boroles
Tobias Heitkemper, Leonard Naß, Christian. P. Sindlinger
Dalton Transactions (2020), 49, 2706-2014


Calibration of computational Mössbauer spectroscopy to unravel active sites in FeNC catalysts for the oxygen reduction reaction
Charlotte Gallenkamp, Ulrike I. Kramm, Jonny Proppe, Vera Krewald
Int. J. Quantum Chem. (2020) e26394


The reduced cohesion of homoconfigurational 1,2-diols
Beppo Hartwig, Manuel Lange, Anja Poblotzki, Robert Medel, Anne Zehnacker, Martin A. Suhm
PCCP 22 (2020), 1122–1136


Concerted Pair Motion Due to Double Hydrogen Bonding: The Formic Acid Dimer Case
Arman Nejad, Martin A. Suhm
J. Indian Inst. Sci. 100 (2020) 5–19


Dissecting Transmetalation Reactions at the Molecular Level: Phenyl Transfer in Metal Borate Complexes
Thomas Auth, Konrad Koszinowski, Richard A. J. O'Hair
Organometallics 39 (2020) 25–33

2019

Interconversion of Phosphinyl Radical and Phosphinidene Complexes by Proton Coupled Electron Transfer“
Josh Abbenseth, Daniel Delony, Marc C. Neben, Christian Würtele, Bas de Bruin, Sven Schneider
Angew. Chem. Int. Ed. 58 (2019), 6338 –6341.


Modulation of Gas-​Phase Lithium Cation Basicities by Microsolvation
Konrad Koszinowski, Thomas Auth
J. Am. Chem. Soc. Mass Spec. 30 (2019) 1857–1866


Benzhydrylpyridinium Ions: A New Class of Thermometer Ions for the Characterization of Electrospray-Ionization Mass Spectrometers
René K. Rahrt, Thomas Auth, Maria P. Demireva, Peter B. Armentrout, Konrad Koszinowski
Anal. Chem. 91 (2019) 11703–11711


Fundamental mechanisms for molecular energy conversion and chemical reactions at surfaces
G. Barratt Park, Bastian C. Krüger, Dmitriy Borodin, Theofanis N. Kitsopoulos, Alec M. Wodtke
Reports on Progress in Physics 82 (2019) 096401


Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds
Sönke Oswald, Martin A. Suhm
PCCP 21 (2019) 18799–18810


A Neutral “Aluminocene” Sandwich-Complex: η1 vs. η5-Coordination Modes of a Pentaarylborole with ECp* (E = Al, Ga)
Christian P. Sindlinger, Paul Niklas Ruth
Angew. Chem. Int. Ed. 58 (2019) 15051–15056


New insights in the catalytic activity of cobalt orthophosphate Co3(PO4)2 from charge density analysis
Helena Keil, Matti Hellström, Claudia Stückl, Regine Herbst-Irmer, Jörg Behler, Dietmar Stalke
Chem. Eur. J. 25 (2019) 15786–15794


A Terminal Iridium Oxo Complex with a Triplet Ground State
Daniel Delony, Markus Kinauer, Martin Diefenbach, Serhiy Demeshko, Christian Würtele, Max C. Holthausen, Sven Schneider
Angew. Chem. Int. Ed. 58 (2019) 10971–10974


Vibrational Signatures of Chirality Recognition Between α‐Pinene and Alcohols for Theory Benchmarking
Robert Medel, Caroline Stelbrink, Martin A. Suhm
Angew. Chem. Int. Ed. 58 (2019) 8177–8181


Stretching of cis-formic acid: warm-up and cool-down as molecular work-out
Katharina A. E. Meyer, Martin A. Suhm
Chem. Sci. 10 (2019) 6285 – 6294


Benchmarking quantum chemical methods: are we heading in the right direction?
Ricardo A. Mata, Martin A. Suhm
Angew. Chem. Int. Ed. 56 (2017) 11011–11018