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Journal Article (8540)
2025
Journal Article
, , Johannes Margraf, , and : Low-Cost Periodic Calculations of Metal-Organic Frameworks: A GFN1-xTB Perspective.
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Polewski, Lukasz, , , Maike Lettow, Gert von Helden, , , , and Kevin Pagel: Glycan-Induced Transchelation of Gadolinium from Magnetic Resonance Imaging Contrast Agent-Complexes.
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, , , , , , , Mengnan Cui, , , , , , , , , , , , , , , , , and : Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023.
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Poths, Patricia, King Chun Lai, Francesco Cannizzaro, Christoph Scheurer, Sebastian Matera and Karsten Reuter: ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales.
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, , , , and Hans-Joachim Freund: Complexity of CO2 Activation and Reaction on Surfaces in Relation to Heterogeneous Catalysis: A Review and Perspective.
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, , , Konstantinos Kappis, Annette Trunschke and : Long-Term Stability of Ammonia Decomposition over Nickel-Based Catalysts.
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, Sebastian Matera, , , , and : Reduced order CFD modeling approach based on the asymptotic expansion-An application for heterogeneous catalytic systems.
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Richter, Clemens, Shirin Gholami, , Tillmann Buttersack, , , , and Hendrik Bluhm: Uptake of Ammonia by Ice Surfaces at Atmospheric Temperatures.
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Rivera-Arrieta, Herzain I. and Lucas Foppa: Rules Describing CO2 Activation on Single-Atom Alloys from DFT-Meta-GGA Calculations and Artificial Intelligence.
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, , , , , , , Fengli Yang, , , , Beatriz Roldan Cuenya, , and : Bimetallic Ag-Au nanoparticles from nanoconfinement: adjusting properties by electrochemical synthesis.
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Rüscher, Martina, Joon Baek Jang, Andrea Martini, Petrik Bischoff, Wiebke Frandsen, Janis Timoshenko and Beatriz Roldan Cuenya: Laboratory-Based Time-Resolved In Situ X-Ray Absorption Spectroscopy for Tracking Transformations of Working Electrocatalysts.
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Scheurer, Christoph and Karsten Reuter: Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis.
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, Tatiana Penna, , Fabian Müller, , , , , , , , Yake Li, Arghya Chakraborty, Francine Horn and : Unexpected structural isomers of AlFe2O4+ and AlCo2O4+: vibrational spectroscopy and ion mobility combined with quantum chemistry.
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, , Sandy Gewinner, Wieland Schöllkopf, , and Gert von Helden: Infrared multiple photon dissociation spectroscopy of protonated amino acid clusters with non-interacting side chains in the gas phase.
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, Min-Ye Zhang, , and : LibRPA: A software package for low-scaling first-principles calculations of random phase approximation electron correlation energy based on numerical atomic orbitals.
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Shiotari, Akitoshi, Shuyi Liu, , , Martin Wolf, and : Picocavity-Enhanced Raman Spectroscopy of Physisorbed H2 and D2 Molecules.
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Shiotari, Akitoshi, , Adnan Hammud, Fabian Schulz, Martin Wolf, Takashi Kumagai and Melanie Müller: Scattering near-field optical microscopy at 1-nm resolution using ultralow tip oscillation amplitudes.
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Speckhard, Daniel, Christian Carbogno, Luca M. Ghiringhelli, , Matthias Scheffler and : Extrapolation to the complete basis-set limit in density-functional theory using statistical learning.
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Stemer, Dominik, , Florian Trinter, Uwe Hergenhahn, Michele Pugini, Bruno Credidio, Sebastian Malerz, , , Gerard Meijer, and Bernd Winter: Photoelectron circular dichroism of aqueous-phase alanine.
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Sugathan Nair, Akhil, Lucas Foppa and Matthias Scheffler: Materials-discovery workflow guided by symbolic regression for identifying acid-stable oxides for electrocatalysis.