Results 11 to 20 of about 22,598 (262)
Atomistic simulations of nanotube fracture [PDF]
Physical Review B, 2002 12 pages, PDF, submitted to Phy.
Belytschko, T +3 more
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First-Principles Simulation—Nano-Theory
Crystals, 2021 First-principles (or ab initio) simulation is one of the most significant theoretical approaches to study and model systems at the atomistic level [...]
Paolo Restuccia
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ELECTRODE: An electrochemistry package for atomistic simulations
The Journal of Chemical Physics, 2022 Constant potential methods (CPMs) enable computationally efficient simulations of the solid–liquid interface at conducting electrodes in molecular dynamics. They have been successfully used, for example, to realistically model the behavior of ionic liquids or water-in-salt electrolytes in supercapacitors and batteries.
Ludwig J. V. Ahrens-Iwers +3 more
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Journal of Chemistry, 2023 Samples of the Nd5−xTbxMo3O16+δ series were obtained by solid-state synthesis from metal oxides at 1050°C. The formation of solid solutions based on cubic and monoclinic phases and a two-phase region between them was observed in the Nd5−xTbxMo3O16+δ ...
Konstantin A. Chebyshev +3 more
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Crystals, 2016 The moments of the electronic density-of-states provide a robust and transparent means for the characterization of crystal structures. Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologically close-packed (
Thomas Hammerschmidt +3 more
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Journal of Structural Biology: X, 2023 Atomic force microscopy (AFM) and high-speed scanning have significantly advanced real time observation of biomolecular dynamics, with applications ranging from single molecules to the cellular level.
Romain Amyot +2 more
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Atomistic grain boundary migration in Al2O3
International Journal of Ceramic Engineering & Science, 2023 Grain boundary (GB) migration is one of the most important phenomena in materials science, which plays a key role in modifying the microstructures and properties of polycrystalline ceramic materials.
Bin Feng +3 more
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Atomistic Simulation of Ultrasonic Welding of Copper
Metals, 2022 Molecular dynamics simulations of ultrasonic welding of two blocks of fcc copper containing asperities under the conditions of a constant clamping pressure and sinusoidal shear displacements were performed.
Ayrat A. Nazarov +2 more
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Using Dimensionality Reduction to Analyze Protein Trajectories
Frontiers in Molecular Biosciences, 2019 In recent years the analysis of molecular dynamics trajectories using dimensionality reduction algorithms has become commonplace. These algorithms seek to find a low-dimensional representation of a trajectory that is, according to a well-defined ...
Gareth A. Tribello, Piero Gasparotto
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Nonconservative current-driven dynamics: beyond the nanoscale
Beilstein Journal of Nanotechnology, 2015 Long metallic nanowires combine crucial factors for nonconservative current-driven atomic motion. These systems have degenerate vibrational frequencies, clustered about a Kohn anomaly in the dispersion relation, that can couple under current to form ...
Brian Cunningham +2 more
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