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Papers matching “computational effort” 21

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Application of batch learning for boosting high-throughput ab initio success rates and reducing computational effort required using data-driven processes
2025 Electronic Structure article Materials Science Machine Learning in Materials Science Open access

Robin Hilgers, Daniel Wortmann, Stefan Blügel

2

citations
Application of batch learning for boosting high-throughput ab initio success rates and reducing computational effort required using data-driven processes
2023 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Robin Hilgers, Daniel Wortmann, Stefan Blügel

1

citations
A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability
2023 Materials Today article Materials Science Machine Learning in Materials Science Open access

Giulia Mancardi, Alicja Mikołajczyk, Vigneshwari Karunakaran Annapoorani, Aileen Bahl, Kostas Blekos, Jaanus Burk, +21 more

59

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
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
Reduced FFT-Based Simulation of a Mechanically Loaded Clustered Microstructure Using an Adaptive Set of Fourier Modes
2022 Key engineering materials article Materials Science Microstructure and mechanical properties Open access

Johanna Waimann, Christian Gierden, Annika Schmidt, Bob Svendsen, Stefanie Reese

6

citations
Phase‐Change and Ovonic Materials (Third Edition)
2022 physica status solidi (RRL) - Rapid Research Letters article Materials Science Phase-change materials and chalcogenides Open access

Pierre Noé, Bart Jan Kooi, Matthias Wuttig

0

citations
Integration and reliable operation of liquid-gated two-dimensional field-effect transistors based on molybdenum disulfide for biohybrid computation
2025 RWTH Publications (RWTH Aachen) dissertation Materials Science 2D Materials and Applications Open access

Animesh Pratap Singh

0

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
Pyrochlore Compounds From Atomistic Simulations
2021 Frontiers in Chemistry article Materials Science Nuclear materials and radiation effects Open access

Oskar Cheong, Thomas Bornhake, Alison C. Shad, Rebekka Tesch, Mengli Sun, Zhengda He, +4 more

14

citations
Diffuse modelling of pearlite growth in Calphad-coupled multicomponent multi-phase-field simulations
2023 IOP Conference Series Materials Science and Engineering conference-paper Materials Science Solidification and crystal growth phenomena Open access

Janin Eiken, Bernd Böttger, Markus Apel

6

citations
In silico design and prediction of metastable quaternary phases in Cu–Ni–Si–Cr alloys
2024 APL Machine Learning article Materials Science Machine Learning in Materials Science Open access

Ángel Díaz Carral, Simon Gravelle, Maria Fyta

3

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
In silico design and prediction of metastable quaternary phases in Cu-Ni-Si-Cr alloys
2024 arXiv (Cornell University) preprint Materials Science Machine Learning in Materials Science Open access

Ángel Díaz Carral, Simon Gravelle, Maria Fyta

0

citations
The metabolic potential of plastics as biotechnological carbon sources – Review and targets for the future
2021 Metabolic Engineering article Materials Science biodegradable polymer synthesis and properties Open access

Till Tiso, Benedikt Winter, Ren Wei, Johann Hee, Jan de Witt, Nick J. P. Wierckx, +5 more

161

citations
Grain boundary segregation spectrum in basal-textured Mg alloys: From solute decoration to structural transition
2024 Acta Materialia article Materials Science Magnesium Alloys: Properties and Applications Open access

Anumoy Ganguly, Hexin Wang, Julien Guénolé, Aruna Prakash, Sandra Korte‐Kerzel, Talal Al‐Samman, +1 more

26

citations
An anisotropic thermo-mechanically coupled constitutive model for glass fiber reinforced polyamide 6 including crystallization kinetics
2025 International Journal of Plasticity article Materials Science Polymer crystallization and properties Open access

Marie‐Christine Reuvers, Christopher Dannenberg, Michael Johlitz, Alexander Lion, Stefanie Reese, Tim Brepols

9

citations
Machine Learning in Quantum Sciences
2025 Cambridge University Press eBooks book Materials Science Machine Learning in Materials Science

Anna Dawid, Julian Arnold, Borja Requena, Alexander Gresch, Marcin Płodzień, Kaelan Donatella, +23 more

7

citations
Geometrical fingerprints of shear transformation zones in network glasses
2025 Communications Materials article Materials Science Glass properties and applications Open access

Franz Bamer, Zhao Wu, Somar Shekh Alshabab, Maximilian Reihn, Benjamin Stamm

1

citations
Predicting Plastic Activity in Disordered Solids via Geometric Measures
2026 PAMM article Materials Science Material Dynamics and Properties Open access

Somar Shekh Alshabab, Zhao Wu, Bernd A. Markert, Franz Bamer

0

citations
Validation of and Simulations using a High-Temperature Electrolysis Model
2023 ECS Meeting Abstracts conference-abstract Materials Science Advancements in Solid Oxide Fuel Cells

Markus Nohl, Izaak C. Vinke, Rüdiger‐A. Eichel, Lambertus G. J. de Haart

0

citations

21 results