Papers matching “density functional theory” 415
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Supported Catalytically Active Liquid Metal Solutions (SCALMS) for Propane Dehydrogenation–Intermetallic Phases and Liquid Alloys Studied by Pair Distribution Function Analysis and Density Functional Theory
Felix Egger, Andreas Mölkner, Julien Steffen, Nicola Taccardi, Narayanan Raman, Mirijam Zobel, +3 more
5citations -
Benchmarking Orbital-Free Density-Potential Functional Theory of Electrified Metal-Solution Interfaces2026 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access
chenkun li, X. Wang, Michael Hermann Eikerling, Jun Zh. Huang
1citations -
Phonons from density-functional perturbation theory using the all-electron full-potential linearized augmented plane-wave method FLEUR *2023 Electronic Structure article Physics and Astronomy Advanced Chemical Physics Studies Open access
Christian-Roman Gerhorst, Alexander Neukirchen, Daniel Aaron Klüppelberg, Gustav Bihlmayer, Markus Betzinger, Gregor Michalicek, +2 more
9citations -
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory2021 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Jan Paul Menzel, M. Kloppenburg, Jelena Belić, Huub J. M. de Groot, Lucas Visscher, Francesco Buda
21citations -
Identification of LiPF6 Decomposition Products in Li‐Ion Batteries with Endogenous Vanadyl Sensors Using Pulse Electron Paramagnetic Resonance and Density Functional Theory2021 Advanced Energy and Sustainability Research article Engineering Advancements in Battery Materials Open access
Conrad Szczuka, Peter Jakes, Rüdiger‐A. Eichel, Josef Granwehr
11citations -
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not2020 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access
Egidius W. F. Smeets, Stefan Vuckovic, Katharina Doblhoff-Dier, Geert–Jan Kroes
86citations -
LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory2020 Journal of Computational Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access
Ryky Nelson, Christina Ertural, Janine George, Volker L. Deringer, Geoffroy Hautier, Richard Dronskowski
1,585citations -
Bond formation at polycarbonate | X interfaces (X = Ti, Al, TiAl) probed by X-ray photoelectron spectroscopy and density functional theory molecular dynamics simulations2022 Applied Surface Science article Materials Science Electron and X-Ray Spectroscopy Techniques Open access
Lena Patterer, Pavel Ondračka, Dimitri Bogdanovski, Leonie Jende, Stephan Prünte, Stanislav Mráz, +4 more
10citations -
Time-dependent density-functional theory molecular-dynamics study on amorphization of Sc-Sb-Te alloy under optical excitation2020 npj Computational Materials article Materials Science Phase-change materials and chalcogenides Open access
Xuepeng Wang, Xianbin Li, Nian‐Ke Chen, Junhyeok Bang, Ryky Nelson, Christina Ertural, +3 more
48citations -
The Impact of Nanoscale Percolation in Yttrium‐Doped BaZrO3 on the Oxygen Ion and Proton Conductivities: A Density Functional Theory and Kinetic Monte Carlo Study2022 Advanced Energy and Sustainability Research article Materials Science Advancements in Solid Oxide Fuel Cells Open access
Fabian M. Draber, J. Denninger, Peter C. Müller, Isabel Katja Sommerfeld, Manfred Martin
20citations -
Understanding the Mid-Infrared Spectra of Protic Ionic Liquids by Density Functional Theory2024 The Journal of Physical Chemistry B article Chemical Engineering Ionic liquids properties and applications Open access
Yingzhen Chen, Christian Rodenbücher, Adrien Morice, Fabian P. Tipp, Piotr M. Kowalski, Carsten Korte
10citations -
Passivating oxidation behavior of Ti0.12Al0.21B0.67 coatings investigated by scanning transmission electron microscopy and chemical environment dependent density functional theory simulations
Sebastian Lellig, Amir Hossein Navidi Kashani, Marcus Hans, Ganesh Kumar Nayak, Johann Michler, Jochen M. Schneider
6citations -
Numerical stability and efficiency of response property calculations in density functional theory2023 Letters in Mathematical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Éric Cancès, Michael F. Herbst, Gaspard Kemlin, Antoine Levitt, Benjamin Stamm
6citations