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Modulated molecular crystals: incommensurate high-Z′ forms and their variation as a function of temperature and stress2021 Acta Crystallographica Section A Foundations and Advances article Materials Science X-ray Diffraction in Crystallography Open access
Somnath Dey, Chilla Malla Reddy, Andreas Schönleber, Sander van Smaalen
0citations -
Watching Molecular Nanotubes Self-Assemble in Real Time2023 Journal of the American Chemical Society article Materials Science Supramolecular Self-Assembly in Materials Open access
Marìck Manrho, Sundar Raj Krishnaswamy, Björn Kriete, Ilias Patmanidis, Alex H. de Vries, Siewert J. Marrink, +3 more
11citations -
Photocontrollable Modulation of Frontier Molecular Orbital Energy Levels of Cyclopentenone-Based Diarylethenes2021 The Journal of Physical Chemistry A article Materials Science Photochromic and Fluorescence Chemistry
Andrey G. Lvov, Martin Herder, Lutz Grubert, Stefan Hecht, Валерий З. Ширинян
5citations -
Molecular Beam Epitaxy of β-(InxGa1–x)2O3on β-Ga2O3(010): Compositional Control, Layer Quality, Anisotropic Strain Relaxation, and Prospects for Two-Dimensional Electron Gas Confinement2024 ACS Applied Materials & Interfaces article Materials Science Ga2O3 and related materials Open access
Piero Mazzolini, Charlotte Wouters, M. Albrecht, Andreas Falkenstein, Manfred Martin, Patrick Vogt, +1 more
24citations -
A lanthanide-functionalized covalent triazine framework as a physiological molecular thermometer2021 Journal of Materials Chemistry C article Materials Science Lanthanide and Transition Metal Complexes
Parviz Gohari Derakhshandeh, Sara Abednatanzi, Laurens Bourda, Sasanka Dalapati, Anatolii A. Abalymov, Maria Meledina, +5 more
14citations -
A Complementary Experimental and Theoretical Approach for Probing the Surface Functionalization of ZnO with Molecular Catalyst Linkers2023 Advanced Materials Interfaces article Materials Science Catalytic Processes in Materials Science Open access
Shravan R. Kousik, Helena Solodenko, Azade YazdanYar, Manuel Kirchhof, Peter Schützendübe, Gunther Richter, +4 more
0citations -
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 usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO 32020 Physical Chemistry Chemical Physics article Materials Science Ferroelectric and Piezoelectric Materials
Johannes Kaub, Joe Kler, Stephen C. Parker, Roger A. De Souza
24citations -
The Sluggish Diffusion of Cations in CeO2 Probed through Molecular Dynamics and Metadynamics Simulations2023 Advanced Engineering Materials article Materials Science Advancements in Solid Oxide Fuel Cells Open access
S. Körfer, Alexander Bonkowski, Joe Kler, P. D. Hatton, Blas Pedro Uberuaga, Roger A. De Souza
7citations -
kMap.py: A Python program for simulation and data analysis in photoemission tomography2021 Computer Physics Communications article Materials Science Electron and X-Ray Spectroscopy Techniques Open access
Dominik Brandstetter, Xiaosheng Yang, Daniel Lüftner, Frank Stefan Tautz, Peter Puschnig
1citations