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Papers matching “dynamic modeling” 56

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Identification of a dynamic model of the N-vinylcaprolactam-co-glycidyl methacrylate microgel synthesis
2023 Computer-aided chemical engineering/Computer aided chemical engineering book-chapter Chemistry Advanced Polymer Synthesis and Characterization

Luise F. Kaven, Thomas Nevolianis, Nadja Wolter, Adel Mhamdi, Andrij Pich, Alexander Mitsos, +1 more

1

citations
Beyond the static corrugation model: Dynamic surfaces with the embedded atom method
2021 The Journal of Chemical Physics article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Bauke Smits, Mark F. Somers

14

citations
Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach
2022 The Journal of Physical Chemistry A article Chemistry Spectroscopy and Chemometric Analyses

Justus Wöhl, Wassja A. Kopp, Iryna Yevlakhovych, Leo Bahr, Hans‐Jürgen Koß, Kai O. Leonhard

8

citations
Completely computational model setup for spectroscopic techniques: the ab initio molecular dynamics indirect hard modeling (AIMD-IHM) approach
2022 ChemRxiv preprint Chemistry Spectroscopy and Chemometric Analyses Open access

Justus Wöhl, Wassja A. Kopp, Iryna Yevlakhovych, Leo Bahr, Hans‐Jürgen Koß, Kai O. Leonhard

0

citations
Adjustment of Micro-structure Parameters of Aggregated Structures for Dynamic Modeling of Silica Aerogels
2023 Advanced structured materials book-chapter Chemistry Aerogels and thermal insulation

Rasul Abdusalamov, Mikhail Itskov, Julius Kaplunov, Danila A. Prikazchikov

0

citations
Thermal and mutual diffusivities in binary mixtures of alkanes with dissolved gases by dynamic light scattering (DLS)
2025 Fluid Phase Equilibria article Chemistry Diffusion Coefficients in Liquids Open access

Chathura J. Kankanamge, Paul Damp, Thomas M. Koller, Michael Heinrich Rausch, Dominik J. Krug, Wolfgang Schröder, +2 more

2

citations
Operando Spectroscopy and Kinetic Modelling Reveal Dynamic Catalyst Species During Auto‐Oxidation of a Palladium Phosphine System
2026 ChemCatChem article Chemistry Oxidative Organic Chemistry Reactions Open access

Niklas Wessel, Rucha S. Medhekar, Katrin Köhnke, Andreas J. Vorholt

0

citations
Time-resolved investigation of photocatalytic allene deracemization with kinetic modeling and force-field-based molecular dynamics
2026 The Journal of Chemical Physics article Chemistry Photochemistry and Electron Transfer Studies Open access

Gereon Feldmann, Christoph Bannwarth

0

citations
Time-resolved investigation of photocatalytic allene deracemization with kinetic modeling and force-field-based molecular dynamics
2026 ChemRxiv preprint Chemistry Photochemistry and Electron Transfer Studies Open access

Gereon Feldmann, Christoph Bannwarth

0

citations
Machine-Learning Models Bypass Charge Computation for Modeling 14N Quadrupolar Relaxation in Ionic Liquids
2026 ChemRxiv preprint Chemistry Advanced NMR Techniques and Applications Open access

Federico Civaia, Yanan Li, Florin Teleanu, S. Kocher, Josef Granwehr, Alexej Jerschow, +1 more

0

citations
Assessing the capabilities of 2D fluorescence monitoring in microtiter plates with data-driven modeling for secondary substrate limitation experiments of Hansenula polymorpha
2023 Journal of Biological Engineering article Chemistry Spectroscopy and Chemometric Analyses Open access

Christoph Berg, Laura Herbst, Lisa Gremm, Nina Ihling, Olivier Paquet‐Durand, Bernd Hitzmann, +1 more

3

citations
Tuning the Photochemistry of Entatic State Model Systems
2026 Zeitschrift für anorganische und allgemeine Chemie article Chemistry Photochemistry and Electron Transfer Studies Open access

Alexander Hoffmann, Julia Stanek, Benjamin Maerz, Benjamin Grimm‐Lebsanft, Melissa Kindler, Tobias Seitz, +3 more

1

citations
Flow of microgels with different softness at the interface reproduced by a multi-Hertzian model
2025 Rheologica Acta article Chemistry Surfactants and Colloidal Systems Open access

Tom Höfken, José Ruiz‐Franco, Andrea Scotti, Emanuela Zaccarelli

7

citations
Reciprocity in dynamics of supramolecular biosystems for the clustering of ligands and receptors
2025 Proceedings of the National Academy of Sciences article Chemistry Supramolecular Chemistry and Complexes Open access

Shikha Dhiman, Marle E. J. Vleugels, Martina Crippa, Annalisa Cardellini, Esmee de Korver, Lu Su, +5 more

4

citations
Efficient Reaction Space Exploration with ChemTraYzer-TAD
2022 Journal of Chemical Information and Modeling article Chemistry Advanced Physical and Chemical Molecular Interactions

Lukas Krep, Indu Sekhar Roy, Wassja A. Kopp, Felix Schmalz, Can Huang, Kai O. Leonhard

40

citations
Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations
2026 Chemical Reviews review Chemistry Photochemistry and Electron Transfer Studies Open access

Mengke Zhang, Yanxia Chen, Marko Melander, Jun Zh. Huang

3

citations
Bridging from First Principles to Experimental Timescales: A Framework for Multi-Scale Quadrupolar NMR Simulations
2026 ChemRxiv preprint Chemistry Advanced NMR Techniques and Applications Open access

Tabea Huss, Vera Michaela Barysch, Josef Granwehr, Karsten Reuter, Christoph Scheurer, S. Kocher

0

citations
Molecular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 2: Numerical Simulation of Chain Activation/Deactivation and Diffusion Effects
2021 Macromolecular Theory and Simulations article Chemistry Advanced Polymer Synthesis and Characterization Open access

Marcel Klinger, Rolf Bachmann, Andreas Jupke

8

citations
Probing Biomolecular Interactions with Paramagnetic Nuclear Magnetic Resonance Spectroscopy
2025 ChemBioChem article Chemistry Advanced NMR Techniques and Applications Open access

Muhammad Yasir Ateeque, Florian Taube, Thomas Wiegand, Björn Corzilius, Georg Kuenze

6

citations
Comprehensive Overview on the Computational, Experimental, Numerical, and Theoretical Assessments of Silica Aerogel Composites
2025 Journal of Composites Science article Chemistry Aerogels and thermal insulation Open access

Aditya Abhijit Kunte, Sarthak Khandelwal, Sandeep P. Patil

3

citations
Inelastic Surface Scattering of Vibrationally Excited N2: Role of Multi-Quantum De-Excitations
2026 Zenodo (CERN European Organization for Nuclear Research) article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Nick Gerrits, Jörg Meyer

0

citations
Inelastic Surface Scattering of Vibrationally Excited N2: Role of Multi-Quantum De-Excitations
2026 Zenodo (CERN European Organization for Nuclear Research) article Chemistry Advanced Physical and Chemical Molecular Interactions Open access

Nick Gerrits, Jörg Meyer

0

citations
The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments
2022 The Journal of Chemical Physics article Chemistry Advanced Physical and Chemical Molecular Interactions

Bauke Smits, Mark F. Somers

12

citations
Probing the electronic structure and ground state symmetry of gas phase C60+ via VUV photoionization and comparison with theory
2024 The Journal of Chemical Physics article Chemistry Fullerene Chemistry and Applications Open access

Helgi Rafn Hróðmarsson, Mathias Rapacioli, Fernand Spiegelman, Gustavo A. García, Jordy Bouwman, Laurent Nahon, +1 more

5

citations
Spotlight on the Nucleotide: Solid‐State NMR for the Investigation of ATP Hydrolysis in the ATPase SmsC
2026 Chemistry - A European Journal article Chemistry Advanced NMR Techniques and Applications Open access

Nina Wehr, Laure Decamps, Julius Schlüter, Koen Linssen, Georg Künze, Kushal Sengupta, +2 more

0

citations