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Papers matching “theory development” 41

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Development of oxidation catalysts for bleaching applications using aerobic oxygen and investigation of the underlying molecular mechanisms
2020 RWTH Publications (RWTH Aachen) dissertation Materials Science Polyoxometalates: Synthesis and Applications Open access

Adam Dzierbinski

0

citations
Phase-field gradient theory
2021 Zeitschrift für angewandte Mathematik und Physik article Materials Science Solidification and crystal growth phenomena Open access

Luis Espath, Victor M. Calo

12

citations
Generalized Swift–Hohenberg and phase-field-crystal equations based on a second-gradient phase-field theory
2020 Meccanica book-chapter Materials Science Solidification and crystal growth phenomena Open access

Luis Espath, Victor M. Calo, Eliot Fried

15

citations
Evaluation of the harmonic approximation based on the calculation of anisotropic displacement parameters
2020 RWTH Publications (RWTH Aachen) dissertation Materials Science X-ray Diffraction in Crystallography Open access

Damian Mroz

0

citations
Atomic-scale modeling of defects in magnesium and its alloys: A review
2025 Journal of Magnesium and Alloys review Materials Science Magnesium Alloys: Properties and Applications Open access

Zhuocheng Xie, Julien Guénolé, Hexin Wang, Joé Petrazoller, Fatim-Zahra Mouhib, Antoine Guitton, +3 more

1

citations
Electronic correlations and fluctuating lattice distortions in vanadium dioxide
2026 arXiv (Cornell University) preprint Materials Science Transition Metal Oxide Nanomaterials Open access

Antonio Picano, MARTIN C. ECKSTEIN, Francesco Grandi

0

citations
Atomate2: modular workflows for materials science
2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

Alex M. Ganose, Hrushikesh P. Sahasrabuddhe, Mark Asta, Tathagata Biswas, Alexander Bonkowski, Joana Bustamante, +48 more

43

citations
Common workflows for computing material properties using different quantum engines
2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access

Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, +19 more

40

citations
Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis
2022 Modelling and Simulation in Materials Science and Engineering article Materials Science Advanced ceramic materials synthesis Open access

Shyamal Roy, Aruna Prakash, Stefan Sandfeld

10

citations
Atomate2: Modular workflows for materials science
2025 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Alex M. Ganose, Hrushikesh P. Sahasrabuddhe, Mark Asta, Tathagata Biswas, Alexander Bonkowski, Joana Bustamante, +46 more

8

citations
One‐Step Access to Ultra‐Bright Macrocyclic Oligo‐BODIPYs Featuring Long‐Lived Cyclic Excitons
2026 Angewandte Chemie article Materials Science Luminescence and Fluorescent Materials Open access

Lukas J. Patalag, Atanu Patra, Mike Pauls, Roland Wilcken, Yuriy N. Kononevich, Nils van Staalduinen, +5 more

0

citations
Introduction of Micro-Scale CFD Model of Foam Injection Moulding Process
2026 Polymers article Materials Science Polymer Foaming and Composites Open access

D. C. Fritsche, Malte Schön, Christian Hopmann

0

citations
Enhancing Predictive Accuracy Under Data Scarcity: Modeling Molecular Interactions to Describe Sealing Material Compatibility with Bio-Hybrid Fuels
2025 Physchem article Materials Science Machine Learning in Materials Science Open access

Lukas Boden, Faras Brumand‐Poor, Linda Pleninger, Katharina Schmitz

0

citations
A Systematic Review of Mathematical Modelling of Electromagnetic Shielding Effectiveness: Methods, Architectures, and Future Research Directions
2025 International Journal on Advanced Computer Theory and Engineering review Materials Science Electromagnetic wave absorption materials Open access

Emily L. Thompson, Karl Schneider, Alexei Petrov

0

citations
Screening strategy for developing thermoelectric interface materials
2023 Science article Materials Science Advanced Thermoelectric Materials and Devices

Liangjun Xie, Li Yin, Yuan Yu, Guyang Peng, Shaowei Song, Pingjun Ying, +13 more

253

citations
Kinetik des ²²⁶Ra Einbaus in das ternäre Mischkristallsystem (Ba,Sr,Ra)SO₄ - H₂O
2025 RWTH Publications (RWTH Aachen) dissertation Materials Science Nuclear materials and radiation effects Open access

Stefan Rudin

0

citations
Soft and Stiff Normal Modes in Floppy Colloidal Square Lattices
2024 Physical Review Letters article Materials Science Material Dynamics and Properties Open access

Julio Melio, Silke Henkes, Daniela J. Kraft

11

citations
Phase‐Change and Ovonic Materials (Fourth Edition)
2023 physica status solidi (RRL) - Rapid Research Letters article Materials Science Phase-change materials and chalcogenides Open access

Pierre Noé, Bart Jan Kooi, Matthias Wuttig

1

citations
Soft and stiff normal modes in floppy colloidal square lattices
2023 arXiv (Cornell University) preprint Materials Science Material Dynamics and Properties Open access

Julio Melio, Silke Henkes, Daniela J. Kraft

0

citations
Constitutive artificial neural networks: A fast and general approach to predictive data-driven constitutive modeling by deep learning
2020 Journal of Computational Physics article Materials Science Machine Learning in Materials Science Open access cited by 3 patents

Kevin Linka, Markus Hillgärtner, Kian P. Abdolazizi, Roland Can Aydin, Mikhail Itskov, Christian Johannes Cyron

341

citations
Spatial Distribution of Brønsted Acid Sites Determines the Mobility of Reactive Cu Ions in the Cu-SSZ-13 Catalyst during the Selective Catalytic Reduction of NOx with NH3
2024 Journal of the American Chemical Society article Materials Science Catalytic Processes in Materials Science

Yu Ming Fu, Wenqing Ding, Huarong Lei, Yu Sun, Jinpeng Du, Yunbo Yu, +5 more

92

citations
Catalytic Stability Studies Employing Dedicated Model Catalysts
2020 Accounts of Chemical Research article Materials Science Catalytic Processes in Materials Science

Franziska Heß, Bernd M. Smarsly, Herbert Over

43

citations
The Orbital Nature of Electron Holes in BaFeO3 and Implications for Defect Chemistry
2022 The Journal of Physical Chemistry C article Materials Science Advancements in Solid Oxide Fuel Cells Open access

Maximilian F. Hoedl, Christina Ertural, Rotraut Merkle, Richard Dronskowski, Joachim Maier

26

citations
Molecular and supramolecular routes to enhance Gadolinium-based contrast agents relaxivity: How far are we from the theoretical optimal value?
2025 European Journal of Medicinal Chemistry article Materials Science Lanthanide and Transition Metal Complexes Open access

Lorenzo Palagi, Dario Livio Longo, Éva Tóth, Carlo Cosimo Quattrocchi, Aart J. van der Molen, Silvio Aime, +1 more

21

citations
In situ characterization of vacancy ordering in Ge-Sb-Te phase-change memory alloys
2022 Fundamental Research article Materials Science Phase-change materials and chalcogenides Open access

Tingting Jiang, Xudong Wang, Jiangjing Wang, Han-Yi Zhang, Lu Lu, Chun‐Lin Jia, +4 more

16

citations