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Text Mining and Computational Chemistry Reveal Trends in Applications of Laser Desorption/Ionization Techniques to Small Molecules2024 Journal of the American Society for Mass Spectrometry article Chemistry Mass Spectrometry Techniques and Applications Open access
Nina P. Bergman, Jonas Bergquist, Mikael Hedeland, Magnus Palmblad
2citations -
A Proton-Responsive Annulated Mesoionic Carbene (MIC) Scaffold on Ir Complex for Proton/Hydride Shuttle: An Experimental and Computational Investigation on Reductive Amination of Aldehyde
Pragati Pandey, Prosenjit Daw, Noor U Din Reshi, Kira R. Ehmann, Markus Hölscher, Walter Leitner, +1 more
22citations -
A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation2023 Journal of Computational Chemistry article Chemistry Advanced Physical and Chemical Molecular Interactions Open access
Adrian L. Usler, Dennis Kemp, Alexander Bonkowski, Roger A. De Souza
22citations -
The first microsolvation step for furans: New experiments and benchmarking strategies2020 The Journal of Chemical Physics article Chemistry Molecular Spectroscopy and Structure Open access
Hannes C. Gottschalk, Anja Poblotzki, Mariyam Fatima, Daniel A. Obenchain, Cristóbal Pérez, Jens Antony, +26 more
57citations -
Photoinduced Cobalt Catalysis for the Reductive Coupling of Pyridines and Dienes Enabled by Paired Single‐Electron Transfer**2023 Angewandte Chemie International Edition article Chemistry Radical Photochemical Reactions Open access
Jingyang Qin, Manuel Barday, Samikshan Jana, Nil Sanosa, Ignacio Funes‐Ardoiz, Christopher J. Teskey
62citations -
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry2023 The Journal of Physical Chemistry A article Chemistry Advanced Physical and Chemical Molecular Interactions
Wassja A. Kopp, Can Huang, Yuqing Zhao, Peiyang Yu, Felix Schmalz, Lukas Krep, +1 more
11citations -
Grid-free quantum crystallographic refinement using unbiased analytic atomic form factors from density fitting2026 Zeitschrift für Kristallographie - Crystalline Materials article Chemistry Crystal structures of chemical compounds Open access
Lukas M. Seifert, Daniel Brüx, Teodora M. Piel, Florian Kleemiss
1citations -
A Multiscale Approach for Estimating Permeability and Migration of Large Permeants through Poly(Phenylene Ether)2021 Macromolecular Theory and Simulations article Chemistry Advanced Physical and Chemical Molecular Interactions
Augustinus J. M. Sweere, Bhaskar Patham, Vijayakumar Sugur, Jan‐Willem Handgraaf, Patrick A. Rodgers
1citations