Publikationen


The Raman jet spectrum of trans -formic acid and its deuterated isotopologs: Combining theory and experiment to extend the vibrational database
Arman Nejad and Edwin L. Sibert III
J. Chem. Phys. 154, 064301 (2021)

A Rather Universal Vibrational Resonance in 1:1 Hydrates of Carbonyl
Compounds

Taija L. Fischer, Till Wagner, Hannes C. Gottschalk, Arman Nejad, and
Martin A. Suhm
J. Phys. Chem. Lett 12 (2021), 1, 138–144



Increasing the weights in the molecular work-out of cis- and trans-formic acid: extension of the vibrational database via deuteration
Arman Nejad, Martin A. Suhm, Katharina A. E. Meyer
Phys. Chem. Chem. Phys. 22 (2020), 25492 - 25501

Exchange Spin Coupling from Gaussian Process Regression
M. Philipp Bahlke, Natnael Mogos, Jonny Proppe, Carmen Herrmann
J. Phys. Chem. A 124 (2020), 8708 - 8723

Understanding benzyl alcohol aggregation by chiral modification: The pairing step
Robert Medel, Martin A. Suhm
Phys. Chem. Chem. Phys. 22 (2020), 25538 - 25551

On the separability of large-amplitude motions in anharmonic frequency calculations
Arman Nejad and Deborah L. Crittenden
Phys. Chem. Chem. Phys. 22 (2020), 20588 - 20601

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 modified thiophosphoranyl 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 29 (2020), 2000022

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, Max C. Holthausen, Sven Schneider
Nature Chem. 12 (2020), 1054 - 1059

Shifting formic acid dimers into perspective: vibrational scrutiny in helium nanodroplets
Katharina A. E. 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 26 (2020), 11684 - 11689

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



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