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Papers matching “first-principles calculations” 83

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The AiiDA-Spirit Plugin for Automated Spin-Dynamics Simulations and Multi-Scale Modeling Based on First-Principles Calculations
2022 Frontiers in Materials article Physics and Astronomy Magnetic properties of thin films Open access

Philipp Rüßmann, Jordi Ribas Sobreviela, Moritz Sallermann, Markus Hoffmann, Florian Rhiem, Stefan Blügel

4

citations
The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations
2021 JuSER (Forschungszentrum Jülich) dataset Physics and Astronomy Physics of Superconductivity and Magnetism Open access

Philipp Rüßmann, Jordi Ribas Sobreviela, Moritz Sallermann, Markus Hoffmann, Florian Rhiem, Stefan Blügel

1

citations
First-principles Phonon Calculations with Phonopy and Phono3py
2022 Journal of the Physical Society of Japan article Materials Science Machine Learning in Materials Science Open access cited by 1 patent

Atsushi Togo

1,837

citations
Fragment Orbitals Extracted from First-Principles Plane-Wave Calculations
2024 Inorganic Chemistry article Physics and Astronomy Advanced Chemical Physics Studies

Peter C. Müller, Nathalie Schmit, Leander Sann, Simon Steinberg, Richard Dronskowski

37

citations
Laser-induced charge and spin photocurrents at the BiAg2 surface: A first-principles benchmark
2022 Physical Review Research article Physics and Astronomy Topological Materials and Phenomena Open access

T. Adamantopoulos, Maximilian Merte, Dongwook Go, Frank Freimuth, Stefan Blügel, Yuriy Mokrousov

9

citations
Deprotonation and Cation Adsorption on the NiOOH/Water Interface: A Grand-Canonical First-Principles Investigation
2021 ChemRxiv preprint Energy Electrocatalysts for Energy Conversion Open access

Mohammad J. Eslamibidgoli, Jun Huang, Piotr M. Kowalski, Michael Hermann Eikerling, Axel Groß

1

citations
Deprotonation and Cation Adsorption on the NiOOH/Water Interface: A Grand-Canonical First-Principles Investigation
2021 preprint Energy Electrocatalysts for Energy Conversion Open access

Mohammad J. Eslamibidgoli, Jun Huang, Piotr M. Kowalski, Michael Hermann Eikerling, Axel Groß

1

citations
First-Principles Investigation of Janus Penta-PdXY (X = S, Se, Te; Y = O, Se, Te; X ≠ Y) Monolayers with High Piezoelectricity and Tunable Electronic Properties for Flexible Piezoelectric Sensors
2025 ACS Applied Nano Materials article Engineering Advanced Sensor and Energy Harvesting Materials

3

citations
First-principles insights into the site occupancy of Ta–Fe–Al C14 Laves phases
2025 Computational Materials Science article Engineering Intermetallics and Advanced Alloy Properties Open access

Nisa Ulumuddin, Sandra Korte‐Kerzel, Zhuocheng Xie

2

citations
First-Principles Insights into the Site Occupancy of Ta-Fe-Al C14 Laves Phases
2024 arXiv (Cornell University) preprint Engineering Intermetallics and Advanced Alloy Properties Open access

Nisa Ulumuddin, Sandra Korte‐Kerzel, Zhuocheng Xie

1

citations
Magnetic Superexchange and Mott Insulator Mechanisms in Cubic Perovskites: From First-Principles to Canonical Models
2025 Inorganic Chemistry article Materials Science Magnetic and transport properties of perovskites and related materials Open access

Inés Sánchez‐Movellán, Toraya Fernández-Ruiz, Richard Dronskowski, Ángel Martín Pendás, Pablo García‐Fernández, J. A. Aramburu

0

citations
First principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures
2023 Physical Chemistry Chemical Physics article Engineering Microwave Dielectric Ceramics Synthesis

Steffen Grieshammer

2

citations
Hierarchical Modeling of the Local Reaction Environment in Electrocatalysis
2024 Accounts of Chemical Research article Energy Electrocatalysts for Energy Conversion Open access

Xinwei Zhu, Jun Zh. Huang, Michael Hermann Eikerling

46

citations
Hierarchical Modeling of the Local Reaction Environment in Electrocatalysis
2024 ChemRxiv preprint Energy Electrocatalysts for Energy Conversion Open access

Xinwei Zhu, Jun Zh. Huang, Michael Hermann Eikerling

3

citations
How to Decipher Electrocatalytic Reactions withTheory and Computation
2024 ChemRxiv preprint Materials Science Machine Learning in Materials Science Open access

Xinwei Zhu, Jun Zh. Huang, Michael Hermann Eikerling

1

citations
Temperature-Resolved Anisotropic Displacement Parameters from Theory and Experiment: A Case Study
2022 Crystals article Materials Science X-ray Diffraction in Crystallography Open access

Damian Mroz, Ruimin Wang, Carsten Paulmann, Ulli Englert, Richard Dronskowski

0

citations
Photocurrents of charge and spin in monolayer Fe3GeTe2
2021 Physical review. B./Physical review. B article Materials Science 2D Materials and Applications Open access

Maximilian Merte, Frank Freimuth, T. Adamantopoulos, Dongwook Go, Tom G. Saunderson, Mathias Kläui, +4 more

6

citations
Silver Cyanoguanidine Nitrate Hydrate: Ag(C2N4H4)NO3·½ H2O, a Cyanoguanidine Compound Coordinating by an Inner Nitrogen Atom
2020 Inorganics article Chemistry Metal-Organic Frameworks: Synthesis and Applications Open access

Xianji Qiao, Alex J. Corkett, Dong Luo, Richard Dronskowski

6

citations
Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments
2022 Chemical Society Reviews review Energy Electrocatalysts for Energy Conversion Open access cited by 3 patents

Marian Chatenet, Bruno Georges Pollet, Dario R. Dekel, Fabio Dionigi, Jonathan Deseure, Pierre Millet, +7 more

2,004

citations
Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X‐Ray Scattering
2020 physica status solidi (b) article Materials Science X-ray Diffraction in Crystallography Open access

Markus Guido Herrmann, Ralf Peter Stoffel, I. Sergueev, Hans‐Christian Wille, O. Leupold, M. Ait Haddouch, +6 more

13

citations
Thermodynamic modelling of the Al–Ni–V system
2025 Calphad article Engineering Intermetallics and Advanced Alloy Properties Open access

Bengt Hallstedt, Mehdi Noori

2

citations
Computational Design and Theoretical Properties of WC 3 N 6 , an H-Free Melaminate and Potential Multifunctional Material
2023 Journal of the American Chemical Society article Materials Science MXene and MAX Phase Materials Open access

Da Chen, Yixu Wang, Richard Dronskowski

15

citations
Light-induced orbital and spin magnetism in 3d, 4d, and 5d transition metals
2025 npj Spintronics article Physics and Astronomy Magnetic properties of thin films Open access

T. Adamantopoulos, Dongwook Go, Peter M. Oppeneer, Yuriy Mokrousov

4

citations
Ab initio-guided X-ray photoelectron spectroscopy quantification of Ti vacancies in Ti 1 − δ O x N 1 − x thin films
2022 Acta Materialia article Engineering Metal and Thin Film Mechanics Open access

Pavel Ondračka, Marcus Hans, Damian M. Holzapfel, Daniel Primetzhofer, David Holec, Jochen M. Schneider

5

citations
Revealing the Bonding Nature in an ALnZnTe3-Type Alkaline-Metal (A) Lanthanide (Ln) Zinc Telluride by Means of Experimental and Quantum-Chemical Techniques
2020 Crystals article Engineering Chalcogenide Semiconductor Thin Films Open access

Katharina Eickmeier, Simon Steinberg

13

citations