GRK 2455 Bewertende Experimente für die numerische Quantenchemie

Publikationen

* = member or former member of RTG 2455


Synthesis, Reactivity, and Complexation with Fe(0) of a Tight-bite Bis(N-heterocyclic silylene)
Zohreh Hendi, Madhusudan K. Pandey, Katharina Rachuy*, Mukesh K. Singh, Regine Herbst-Irmer, Dietmar Stalke*, Herbert W. Roesky
Chem. Eur. J. (2024), e202400389


C−H Bond Activation by Iridium(III) and Iridium(IV) Oxo Complexes
Martijn A. Tepaske*, Arnd Fitterer, Hendrik Verplancke, Daniel Delony, Marc C. Neben, Bas de Bruin, Max C. Holthausen and Sven Schneider*
Angew. Chem.Int. Ed. 7 (2024), e202316729



Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue
John De Vos, Guntram Rauhut and Benjamin Schröder*
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 302 (2023), 123083

A Nickel Complex with a Proton-Responsive PNP Pincer-Type Ligand as a Proton-Coupled Electron Transfer Reagent
Jyotima Mukherjee*, Nils Ostermann, Xaiza Aniban*, Inna Safianova, Nils Rotthowe, Ricardo Mata* and Inke Siewert*
Organometallics 42, 22 (2023), 3258–3265

Gas-Phase Alkali-Metal Cation Affinities of Stabilized Enolates
Niklas F. Eisele, Rene Rahrt*, Lamprini Giachanou, Fadi Shikho and Konrad Koszinowski*
Chem. Eur. J. 71 (2023), e202302540

A new polymorph of white phosphorus at ambient conditions
Regine Herbst-Irmer, Xiaobai Wang, Laura Haberstock, Ingo Köhne, Rainer Oswald, Jörg Behler and Dietmar Stalke*
IUCrJ 10 (2023), 766-771.

Mid-infrared Laser Spectroscopy of Jet-Cooled Formic Acid Trimer: Mode-Dependent Line Broadening in the C–O Stretching Region
Arman Nejad*, Xiang Li, Tianxin Zhu, Yun Liu and Chuanxi Duan
J. Phys. Chem. Lett. 14 (2023), 7795-7801

Indium Kα radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors
Paul Niklas Ruth*, N. Graw, T. Ernemann, R. Herbst-Irmer and Dietmar Stalke*
J. Appl. Cryst. 56 (2023)

Indium Kα radiation from a MetalJet X-ray source: the long way to a successful charge-density investigation
N. Graw, Paul Niklas Ruth*, T. Ernemann, R. Herbst-Irmer and Dietmar Stalke*
J. Appl. Cryst. 56 (2023)

Hydrogen-Atom Tunneling in a Homochiral Environment
Fan Xie, Wenhao Sun, Beppo Hartwig*, Daniel A. Obenchain*, Melanie Schnell
Angew. Chem.Int. Ed. (2023), Early view, e202308273

The first HyDRA challenge for computational vibrational spectroscopy
Taija L. Fischer*, Margarethe Bödecker, Sophie M. Schweer*, Jennifer Dupont, Valéria Lepère, Anne Zehnacker-Rentien, Martin A. Suhm*, Benjamin Schröder*, Tobias Henkes, Diego M. Andrada, Roman M. Balabin, Haobam Kisan Singh, Himangshu Pratim Bhattacharyya, Manabendra Sarma, Silvan Käser, Kai Töpfer, Luis I. Vazquez-Salazar, Eric D. Boittier, Markus Meuwly, Giacomo Mandelli, Cecilia Lanzi, Riccardo Conte, Michele Ceotto, Fabian Dietrich, Vicente Cisternas, Ramachandran Gnanasekaran, Michael Hippler, Mahmoud Jarraya, Majdi Hochlaf, Narasimhan Viswanathan, Thomas Nevolianis, Gabriel Rath, Wassja A. Kopp, Kai Leonhard and Ricardo A. Mata*
Phys. Chem. Chem. Phys. 25 (2023), 22089-22102

Air-stable four-coordinate cobalt(ii) single-ion magnets: experimental and ab initio ligand field analyses of correlations between dihedral angles and magnetic anisotropy
Sandeep K. Gupta*,Shashank V. Rao, Serhiy Demeshko,Sebastian Dechert, Eckhard Bill, Mihail Atanasov, Frank Neese and Franc Meyer*
Chem. Sci. 14 (2023), 6355-6374

5-(Trifluorovinyl)dibenzothiophenium Triflate: Introducing the 1,1,2-Trifluoroethylene Tether in Drug-Like Structures.
Zeyu Feng, Xavier Marset, Jaime Tostado, Johannes Kircher*, Zhijie She, Christopher Golz, Ricardo A. Mata*, Martin Simon and Manuel Alcarazo*
Chem. Eur. J. (2023), e202203966

A donor-Supported Silavinylidene and Silylium Ylides: Boroles as a Flexible Platform for Versatile Si(II) Chemistry
Julijan Sarcevic*, Tobias Heitkemper, Paul Niklas Ruth*, Leonard Naß, Maximilian Kubis, Dietmar Stalke* and Christian P. Sindlinger*
Chem. Sci. 14 (2023), 5148-5159

Hydrogen sharing between two nitroxyl radicals in the gas phase and other microsolvation effects on the infrared spectrum of a bulky hydroxylamine
Taija Lena Fischer*, Martijn Tepaske* and Martin A. Suhm*
Phys. Chem. Chem. Phys. (2023), Advance Article

Subtle hydrogen bond preference and dual Franck–Condon activity – the interesting pairing of 2-naphthol with anisole
Arman Nejad*, Ariel F. Pérez Mellor, Manuel Lange, Ivan Alata, Anne Zehnacker and Martin A. Suhm*
Phys. Chem. Chem. Phys. 25 (2023), 10427-10439

Linear and Bent Cp*2Si: Reversible Phase Transition of a Key Molecule
Paul Niklas Ruth*, Julijan Sarcevic*, Regine Herbst-Irmer, Christian P. Sindlinger* and Dietmar Stalke*
Angew. Chem. Int. Ed. (2023), e202301609

On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides
Ruth Weller, Mihail Atanasov, Serhiy Demeshko, Ting-Yi Chen*, Ivan Mohelsky, Eckhard Bill, Milan Orlita, Franc Meyer*, Frank Neese and C. Gunnar Werncke
Inorg. Chem. 62 (2023), 3153-3161

C vs. O Protonation in Zincate Anions: A Simple Gas-Phase Model for the Surprising Kinetic Stability of Organometallics
Rene Rahrt* and Konrad Koszinowski*
Chem. Eur. J. 29 (2023) e202203611

Multi-Technique Experimental Benchmarking of the Local Magnetic Anisotropy of a Cobalt(II) Single-Ion Magnet
Sandeep K. Gupta*, Hannah H. Nielsen, Andreas M. Thiel, Emil A. Klahn, Erxi Feng, Huibo B. Cao, Thomas C. Hansen, Eddy Lelièvre-Berna, Arsen Gukasov, Iurii Kibalin, Sebastian Dechert, Serhiy Demeshko, Jacob Overgaard and Franc Meyer*
JACS Au 3 (2023) 429-440

Binding Energy and Diffusion Barrier of Formic Acid on Pd(111)
Jan Fingerhut, Loïc Lecroart, Dmitriy Borodin*, Michael Schwarzer*, Stefan Hörandl, Alexander Kandratsenka, Daniel J. Auerbach, Alec M. Wodtke* and Theofanis N. Kitsopoulos
J. Phys. Chem. A 127 (2023), 142-152

Exact quantum dynamics developments for floppy molecular systems and complexes
Edit Mátyus, Alberto Martín Santa Daría and Gustavo Avila
Chem. Commun. 59 (2023), 366-381



Polynuclear Iron(II) Pyridonates: Synthesis and Reactivity of Fe4 and Fe5 Clusters
Andrey Fedulin, Sandeep K. Gupta*, Isabelle Rüter, Franc Meyer* and Axel Jacobi von Wangelin
Inorg. Chem. 61 (2022), 6149-6159

Steric hindrance of NH3 diffusion on Pt(111) by co-adsorbed O-atoms
Dmitriy Borodin*, Oihana Galparsoro, Igor Rahinov, Jan Fingerhut, Michael Schwarzer*, Stefan Hörandl, Daniel J. Auerbach, Alexander Kandratsenka, Dirk Schwarzer, Theofanis N. Kitsopoulos and Alec M. Wodtke*
J. Am. Chem. Soc. 144 (2022), 21791-21799

Quantum effects in thermal reaction rates at metal surfaces
Dmitriy Borodin*, Nils Hertl, Jan Fingerhut, Michael Schwarzer, G. Barratt Park, Daniel J. Auerbach, Theofanis Kitsopoulos and Alec M. Wodtke*
Science 377, (2022), 394-398

Structures of the (Imidazole)nH+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations
Denis S. Tikhonov, Valeriu Scutelnic, Dmitry I. Sharapa, Alina A. Krotova, Alena V. Dmitrieva, Daniel A. Obenchain* and Melanie Schnell
Struct Chem (2022)

The many forms of alpha-methoxy phenylacetic acid in the gas phase: flexibility, internal dynamics, and their intramolecular interactions
Himanshi Singh, Pablo Pinacho, Daniel A. Obenchain*, María Mar Quesada-Moreno and Melanie Schnell
Phys. Chem. Chem. Phys. 24 (2022), 27312-27320

Rotational analysis of naphthol-aromatic ring complexes stabilized by electrostatic and dispersion interactions
María Mar Quesada-Moreno, Melanie Schnell and Daniel A. Obenchain*
Phys. Chem. Chem. Phys. 24 (2022), 1598-1609

Benchmarking the quadrupolar coupling tensor for chlorine to probe weak-bonding interactions
Robin Dohmen*, Denis Fedosov and Daniel A. Obenchain*
Phys. Chem. Chem. Phys. (2022), Accepted Manuscript

Insertion Reaction of Me3SiN3 with Bis(germylene)
Yi Ding, Samir Kumar Sarkar, Mohd Nazish, Paul Niklas Ruth*, Regine Herbst-Irmer, Shahila Muhammed, Pattiyil Parameswaran, Dietmar Stalke* and Herbert W. Roesky
Inorg. Chem. 61, 48, (2022), 19067-19074

London Dispersion-Assisted Low-Temperature Gas Phase Synthesis of Hydrogen Bond-Inserted Complexes
Manuel Lange, Elisabeth Sennert* and Martin A. Suhm*
Synlett 33 (2022), 2005-2008

Coupled proton vibrations between two weak acids: the hinge complex between formic acid and trifluoroethanol
Sophie M. Schweer*, Arman Nejad* and Martin A. Suhm*
Phys. Chem. Chem. Phys. 24 (2022), 26449-26457

High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark
Dilshana Shanavas Rasheeda*, Alberto Martín Santa Daría, Benjamin Schröder*, Edit Mátyus and Jörg Behler*
Phys. Chem. Chem. Phys. 24 (2022), 29381-29392

Stabilizing Doubly Deprotonated Diazomethane: Isolable Complexes with CN22- and CN2- Radical Ligands
Ze-Jie Lv, Philipp D. Engel, Lukas Alig, Sandipan Maji*, Max C. Holthausen and Sven Schneider*
J. Am. Chem. Soc. 144 (2022), 21872-21877

Adsorption and Absorption Energies of Hydrogen with Palladium
Michael Schwarzer*, Nils Hertl, Florian Nitz, Dmitriy Borodin*, Jan Fingerhut, Theofanis N. Kitsopoulos, and Alec M. Wodtke*
J. Phys. Chem. C 126 (2022), 14500-14508

Si–H···Se Chalcogen–Hydride Bond Quantified by Diffraction and Topological Analyses
Helena Keil, Regine Herbst-Irmer, Saskia Rathjen, Corinna Girschik, Thomas Müller and Dietmar Stalke*
Inorg. Chem. 61 (2022), 6319-6325

Anionic Dimers of Fluorinated Alcohols
Konrad Koszinowski* and René Rahrt*
J. Am. Soc. Mass Spectrom. 33 (2022), 1411–1418

Setting up the HyDRA blind challenge for the microhydration of organic molecules
Taija L. Fischer*, Margarethe Bödecker, Anne Zehnacker-Rentien, Ricardo A. Mata*, Martin A. Suhm*
Phys. Chem. Chem. Phys. 24 (2022), 11442-11454

Trapping X-ray Radiation Damage from Homolytic Se–C Bond Cleavage in BnSeSeBn Crystals (Bn=benzyl, CH2C6H5)
Christian J. Schürmann, Thorsten T. Teuteberg, A. Claudia Stückl, Paul Niklas Ruth*, Fabian Hecker, Regine Herbst-Irmer, Ricardo A. Mata*, Dietmar Stalke*
Angew. Chem.Int. Ed. 61 (2022), e20220366

Facile Conversion of Ammonia to a Nitride in a Rhenium System that Cleaves Dinitrogen
Gannon P. Connor, Daniel Delony*, Jeremy E. Weber, Brandon Q. Mercado, Julia B. Curley, Sven Schneider*, James M. Mayer, Patrick L. Holland
Chem. Sci. 13 (2022), 4010-4018

Uncertainty Quantification of Reactivity Scales
Jonny Proppe*, Johannes Kircher
ChemPhysChem 23 (2022) e202200061

Hirshfeld Atom Refinement based on Projector Augmented Wave Densities with Periodic Boundary Conditions
Paul Niklas Ruth*, Regine Herbst-Irmer, Dietmar Stalke*
IUCrJ 9 (2022), 286-297

Origin of the different reactivity of the high-valent coinage-metal complexes [RCuiiiMe3]− and [RAgiiiMe3]− (R=allyl)**
Thomas Auth*, Christopher J. Stein, Richard A. J. O'Hair, Konrad Koszinowski*
Chemistry A European Jourmal 28 (2022), e202103130

Hydrogen Delocalization in an Asymmetric Biomolecule: The Curious Case of Alpha-Fenchol
Robert Medel*, Johann R. Springborn, Deborah L. Crittenden and Martin A. Suhm*
Molecules 27 (2022), 101




Quantifying Conformational Isomerism in Chain Molecules by Linear Raman Spectroscopy: The Case of Methyl Esters
Maxim Gawrilow and Martin A. Suhm*
Molecules 26 (2021), 4523

The Quest for Optimal 3 d Orbital Splitting in Tetrahedral Cobalt Single-Molecule Magnets Featuring Colossal Anisotropy and Hysteresis
Christina M. Legendre, Emil Damgaard-Møller, Jacob Overgaard and Dietmar Stalke*
EurJIC 30 (2021), 3108 - 3114

Electrosynthetic Screening and Modern Optimization Strategies for Electrosynthesis of Highly Value-added Products
Maurica Dörr, Maximilian M. Hielscher, Jonny Proppe* and Siegfried R. Waldvogel
ChemElectroChem 8 (2021), 2616

In-Fjord Substitution in Expanded Helicenes: Effects of the Insert on the Inversion Barrier and Helical Pitch
Samuel Suárez-Pantiga, Pablo Redero, Xaiza Aniban*, Martin Simon, Christopher Golz, Ricardo A. Mata* and Manuel Alcarazo
Chemistry A European Journal 27 (2021), 13358-13366

Theoretical Studies of the Acid–Base Equilibria in a Model Active Site of the Human 20S Proteasome
Jon Uranga, Lukas Hasecke, Jonny Proppe*, Jan Fingerhut and Ricardo A. Mata*
J. Chem. Inf. Model. 61 (2021), 1942 - 1953

Gas Phase Protolysis of Trisarylzincate Anions
René Rahrt* and Konrad Koszinowski*
J. Phys. Chem. A 125 (2021), 10725 - 10733

Borole-based half-sandwich complexes of germanium and tin
Julijan Sarcevic*, Tobias Heitkemper and Christian P. Sindlinger*
Chem. Commun. 58 (2021), 246 - 249

Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy
Arman Nejad*, Katharina A. E. Meyer*, Franz Kollipost, Zhifeng Xue and Martin A. Suhm*
J. Chem. Phys. 155 (2021) 224301

The hydrates of TEMPO: Water vibrations reveal radical microsolvation
Elisa M. Brás, Taija L. Fischer*, Martin A. Suhm*
Angew. Chem. Int. Ed. 60 (2021) 19013 - 19017

NoisySignalIntegration.jl: A Julia package for uncertainty evaluation of numeric integrals
Nils O. B. Lüttschwager*
Journal of Open Source Software 6 (2021) 3526

Modular Ion Mobility Calibrants for Organometallic Anions Based on Tetraorganylborate Salts
Thomas Auth*, Márkó Grabarics, Maria Schlangen, Kevin Pagel and Konrad Koszinowski*
Anal. Chem. 93, 28, (2021), 9797–9807

Pentamethyl- And 1,2,4-tri(tert-butyl)cyclopentadienyl containing p-block complexes - differences and similarities
Yi Ding, Paul Niklas Ruth*, Regine Herbst-Irmer, Dietmar Stalke*, Zhi Yang, Herbert W. Roesky
Dalton Trans. 50 (2021), 2067-2074

Solvent dependent C−H Bond Strength in a Nickel Pincer Complex
Felix Schneck, Markus Finger, Inke Siewert*, Sven Schneider*
Z. anorg. allg. Chem. 647 (2021), 1478-1485

Kinetics of NH3 Desorption and Diffusion on Pt: Implications for the Ostwald Process
Dmitriy Borodin*, Igor Rahinov, Oihana Galparsoro, Jan Fingerhut, Michael Schwarzer*, Kai Golibrzuch, Georgios Skoulatakis, Daniel J. Auerbach, Alexander Kandratsenka, Dirk Schwarzer, Theofanis N. Kitsopoulos and Alec M. Wodtke*
J. Am. Chem. Soc. 143, 43 ( 2021), 18305 - 18316

The Barrier for CO2 Functionalization to Formate on Hydrogenated Pt
Jan Fingerhut, Dmitriy Borodin*, Michael Schwarzer*, Georgios Skoulatakis, Daniel J. Auerbach, Alec M. Wodtke* and Theofanis N. Kitsopoulos*
J. Phys. Chem. A 125, 34 (2021), 7396 - 7405

The puzzle of rapid hydrogen oxidation on Pt(111)
Dmitriy Borodin*, Michael Schwarzer*, Hinrich W. Hahn, Jan Fingerhut, Yingqi Wang, Daniel J. Auerbach, Hua Guo, Joerg Schroeder, Theofanis N. Kitsopoulos and Alec M. Wodtke*
Molecular Physics 119 (2021), 17 - 18

NO Binding Energies to and Diffusion Barrier on Pd Obtained with Velocity-Resolved Kinetics
Dmitriy Borodin*, Igor Rahinov, Jan Fingerhut, Michael Schwarzer*, Stefan Hörandl, Georgios Skoulatakis, Dirk Schwarzer, Theofanis N. Kitsopoulos and Alec M. Wodtke*
J. Phys. Chem. C 125, 21 (2021), 11773 - 11781

Stabilization of Reactive Nitrene by Silylenes without using a Reducing Metal
Yi Ding, Samir K. Sarkar, Mohd Nazish, Shahila Muhammed, Daniel Lüert, Paul N. Ruth*, Christina M. Legendre, Regine Herbst-Irmer, Pattiyil Parameswaran, Dietmar Stalke*, Zhi Yang, Herbert W. Roesky
Angew. Chem. Int. Ed. 60, 52 (2021), 27206 - 27211

Subtle hydrogen bonds: benchmarking with OH stretching fundamentals of vicinal diols in the gas phase
Beppo Hartwig* and Martin A. Suhm*
Phys. Chem. Chem. Phys. 23 (2021) 21623 - 21640

Dispersion forces in chirality recognition – a density functional and wave function theory study of diols
Xaiza Aniban*, Beppo Hartwig*, Axel Wuttke and Ricardo A. Mata*
Phys. Chem. Chem. Phys. 23 (2021) 12093 - 12104

CC-stretched formic acid: isomerisation, dimerisation, and carboxylic acid complexation
Katharina A. E. Meyer* and Arman Nejad*
Phys. Chem. Chem. Phys. 23 (2021), 17208 - 17223

Simple models for the quick estimation of ground state hydrogen tunneling splittings in alcohols and other compounds
Robert Medel*
Phys. Chem. Chem. Phys. 23 (2021) 17591 - 17605

Modular Ion Mobility Calibrants for Organometallic Anions Based on Tetraorganylborate Salts
Thomas Auth*, Márkó Grabarics, Maria Schlangen, Kevin Pagel and Konrad Koszinowski*
Anal. Chem. 93, 28 (2021), 9797 - 9807

Predicting OH stretching fundamental wavenumbers of alcohols for conformational assignment: different correction patterns for density functional and wave-function-based methods†
Robert Medel* and Martin A. Suhm*
Phys. Chem. Chem. Phys. 23 (2021) 5629 - 5643

A Sustainable Slit Jet FTIR Spectrometer for Hydrate Complexes and Beyond
Hannes Gottschalk, Taija L. Fischer*, Volker Meyer, Reinhard Hildebrandt, Ulrich Schmitt and Martin A. Suhm*
Instruments 5 (2021) 12

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 (2021) 064301

Pentamethyl- and 1,2,4-tri(tert-butyl)cyclopentadienyl containing p-block complexes – differences and similarities
Yi Ding, Paul Niklas Ruth*, Regine Herbst-Irmer, Dietmar Stalke*, Zhi Yang und Herbert W. Roesky
Dalton Trans. 50 (2021), 2067 - 2074

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) 138 - 144



A Neutral Silicon(II) Half-Sandwich Compound
Tobias Heitkemper, Julijan Sarcevic*, Christian P. Sindlinger*
J. Am. Chem. Soc.142 (2020), 21304 - 21309

Manganese and rhenium tricarbonyl complexes equipped with proton relays in the electrochemical CO2 reduction reaction
Jyotima Mukherjee*, Inke Siewert*
Eur. J. Inorg. Chem. (2020), 4319-4333

Measuring transient reaction rates from nonstationary catalysts
Dmitriy Borodin*, Kai Golibrzuch, Michael Schwarzer*, Jan Fingerhut, Georgios Skoulatakis, Dirk Schwarzer, Thomas Seelemann and Alec M. Wodtke*
ACS Catalysis 10 (23) (2020), 14056 - 14066

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* and 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* and Carmen Herrmann
J. Phys. Chem. A 124 (2020), 8708 - 8723

Understanding benzyl alcohol aggregation by chiral modification: The pairing step
Robert Medel* and 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 and 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 and 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 and 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 and 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 and 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 and Andrew M. Ellis
Phys. Chem. Chem. Phys. 22 (2020), 9637 - 9646

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

Glycolic Acid as a Vibrational Anharmonicity Benchmark
Arman Nejad*, Enno Meyer and 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* and Melanie Schnell
J. Chem. Phys. 152 (2020), 164303

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

2,5-bis-Trimethylsilyl substituted Boroles
Tobias Heitkemper, Leonard Naß and 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* and 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 and Martin A. Suhm*
Phys. Chem. Chem. Phys. 22 (2020), 1122 - 1136

Concerted Pair Motion Due to Double Hydrogen Bonding: The Formic Acid Dimer Case
Arman Nejad* and 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* and Richard A. J. O'Hair
Organometallics 39 (2020), 25 - 33



The kinetics of elementary thermal reactions in heterogeneous catalysis
G. Barratt Park, Theofanis N. Kitsopoulos, Dmitriy Borodin*, Kai Golibrzuch, Jannis Neugebohren, Daniel J. Auerbach, Charles T. Campbell and Alec M. Wodtke*
Nat Rev Chem 3 (2019), 723 - 732

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

Modulation of Gas-​Phase Lithium Cation Basicities by Microsolvation
Konrad Koszinowski* and 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 and 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 and 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 and Martin A. Suhm*
Phys. Chem. Chem. Phys. 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* and 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* and 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 and 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 and 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* and Martin A. Suhm*
Chem. Sci. 10 (2019), 6285 - 6294



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