Suchergebnisse - "ATOMIC clusters"

An atomic cluster expansion (ACE) potential for water under extreme conditions.

Autoren: Willman, Jonathan T. Perriot, Romain Ticknor, Christopher

Quelle: Journal of Chemical Physics. 11/28/2025, Vol. 163 Issue 20, p1-9. 9p.

Schlagwörter: *ATOMIC clusters, *SUPERIONIC conductors, *THERMODYNAMICS, *MOLECULAR dynamics, *ATMOSPHERIC temperature

Elucidating ion capture and transport mechanisms of Preyssler anions in aqueous solutions using biased MACE-accelerated MD simulations.

Autoren: Adewuyi, Quadri O. Akter, Suchona Faruque, Md Omar et al.

Quelle: Journal of Chemical Physics. 8/14/2025, Vol. 163 Issue 6, p1-12. 12p.

Schlagwörter: *ION traps, *ATOMIC clusters, *MOLECULAR dynamics, *AQUEOUS solutions, *ANIONS, *ION exchange (Chemistry)

The effect of composition on helium bubble nucleation in complex concentrated alloys.

Autoren: McCarthy, M. J. Karl, K. M. Cusentino, M. A.

Quelle: Journal of Applied Physics. 5/7/2025, Vol. 137 Issue 17, p1-12. 12p.

Schlagwörter: *MOLECULAR dynamics, *ATOMIC clusters, *HELIUM, *NIOBIUM, *MOLYBDENUM

Adaptive-precision potentials for large-scale atomistic simulations.

Autoren: Immel, David Drautz, Ralf Sutmann, Godehard

Quelle: Journal of Chemical Physics. 3/21/2025, Vol. 162 Issue 11, p1-17. 17p.

Schlagwörter: *ATOMIC clusters, *FORCE & energy, *ATOMIC models, *NUCLEAR forces (Physics), *COPPER

Impact response of pseudoelastic nitinol.

Autoren: Zaretsky, E. B. Paris, V. Efremenkov, I. et al.

Quelle: Journal of Applied Physics. 11/21/2024, Vol. 136 Issue 19, p1-14. 14p.

Schlagwörter: *IMPACT response, *ATOMIC clusters, *ELASTIC waves, *IMPACT testing, *FREE surfaces

Observation of doping-induced spin–orbit coupling in gold cluster assembly to carrier-tuneable semiconductors and Schottky behaviors.

Autoren: Dash, P. P. Kabiraj, A. Mallik, G. et al.

Quelle: Journal of Applied Physics. 10/28/2024, Vol. 136 Issue 16, p1-7. 7p.

Schlagwörter: *GOLD clusters, *ATOMIC clusters, *DENSITY of states, *ELECTRONIC equipment, *SEMICONDUCTORS

Molten‐Salt Motivated MXene‐Based Heterostructure Activate Pt Clusters for Hydrogen Evolution Reaction.

Autoren: Sun, Xin Yu, Jing Zhang, Yan et al.

Quelle: Advanced Functional Materials. 10/22/2025, Vol. 35 Issue 43, p1-9. 9p.

Schlagwörter: *HYDROGEN evolution reactions, *ATOMIC clusters, *CATALYSIS, *TRANSITION metal carbides, *HETEROSTRUCTURES, *PLATINUM group, *FUSED salts

Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions.

Autoren: Willman, Jonathan T. Gonzalez, Joseph M. Nguyen-Cong, Kien et al.

Quelle: Journal of Chemical Physics. 8/28/2024, Vol. 161 Issue 8, p1-15. 15p.

Schlagwörter: *ATOMIC clusters, *DENSITY functional theory, *SCIENTIFIC discoveries, *MOLECULAR dynamics, *MACHINE learning

Expanding density-correlation machine learning representations for anisotropic coarse-grained particles.

Autoren: Lin, Arthur Huguenin-Dumittan, Kevin K. Cho, Yong-Cheol et al.

Quelle: Journal of Chemical Physics. 8/21/2024, Vol. 161 Issue 7, p1-16. 16p.

Schlagwörter: *ATOMIC clusters, *MOLECULAR shapes, *LIQUID crystals, *CLUSTERING of particles, *MACHINE learning

Atomic cluster expansion potential for large scale simulations of hydrocarbons under shock compression.

Autoren: Willman, Jonathan T. Perriot, Romain Ticknor, Christopher

Quelle: Journal of Chemical Physics. 8/14/2024, Vol. 161 Issue 6, p1-11. 11p.

Schlagwörter: *RADIAL distribution function, *ATOMIC clusters, *DENSITY functional theory, *MACHINE learning, *DATABASES

SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem.

Autoren: Gunde, M. Salles, N. Grisanti, L. et al.

Quelle: Journal of Chemical Physics. 8/14/2024, Vol. 161 Issue 6, p1-11. 11p.

Schlagwörter: *ATOMIC clusters, *PHYSICAL & theoretical chemistry, *COMPUTATIONAL chemistry, *SYMMETRY groups, *MATERIALS science

Uncertainty quantification in atomistic simulations of silicon using interatomic potentials.

Autoren: Best, I. R. Sullivan, T. J. Kermode, J. R.

Quelle: Journal of Chemical Physics. 8/14/2024, Vol. 161 Issue 6, p1-14. 14p.

Schlagwörter: *POTENTIAL energy surfaces, *ATOMIC clusters, *DENSITY functional theory, *RESEARCH questions, *SILICON, *ELASTIC constants

A reduced cost four-component relativistic unitary coupled cluster method for atoms and molecules.

Autoren: Majee, Kamal Chakraborty, Sudipta Mukhopadhyay, Tamoghna et al.

Quelle: Journal of Chemical Physics. 7/21/2024, Vol. 161 Issue 3, p1-16. 16p.

Schlagwörter: *ATOMIC clusters, *MOLECULES, *COST

Assessing the global natural orbital functional approximation on model systems with strong correlation.

Autoren: Mitxelena, Ion Piris, Mario

Quelle: Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-8. 8p.

Schlagwörter: *NATURAL orbitals, *ATOMIC clusters, *ORBITAL hybridization, *HYDROGEN atom, *ELECTRON configuration, *BERYLLIUM

MolDStruct: Modeling the dynamics and structure of matter exposed to ultrafast x-ray lasers with hybrid collisional-radiative/molecular dynamics.

Autoren: Dawod, Ibrahim Cardoch, Sebastian André, Tomas et al.

Quelle: Journal of Chemical Physics. 5/14/2024, Vol. 160 Issue 18, p1-13. 13p.

Schlagwörter: *ATOMIC clusters, *X-ray spectra, *ATOMIC interactions, *FEMTOSECOND lasers, *CRYSTALLOIDS (Botany), *X-ray lasers, *X-ray imaging, *MICROCLUSTERS, *FREE electron lasers

Unveiling the Dynamic Migration and Aggregation Behaviors of Atomic Clusters on Defective Carbons for Efficient Catalyst Design.

Autoren: Wu, Qilong Zou, Haiyuan Han, Yun et al.

Quelle: Advanced Functional Materials. Sep2025, p1. 13p. 6 Illustrations.

Schlagwörter: *ATOMIC clusters, *HETEROGENEOUS catalysis, *CATALYSTS, *GRAPHENE oxide, *MECHANICAL behavior of materials, *PYROLYSIS, *ELECTROCATALYSTS

All‐N‐Heterocyclic‐Carbene Protected Superatomic Ag8 Cluster.

Autoren: Sun, Li‐Ying Wang, Fang Shui, Yuan et al.

Quelle: Angewandte Chemie. 8/4/2025, Vol. 137 Issue 32, p1-5. 5p.

Schlagwörter: *ATOMIC clusters, *METAL clusters, *CRYSTAL structure, *LIGANDS (Chemistry), *HETEROCYCLIC compounds, *SILVER nanoparticles, *CHEMICAL synthesis, *ELECTROSTATIC interaction

Amorphous‐to‐Crystalline Transformation for Tunable Synthesis of Single Atom, Cluster, and Nanoparticle Catalysts: Dispersion of Metal Elements (Cu, Co, Ni, Y, Cs) on Holey 2D Ultra‐Thin Al2O3 Nanosheets.

Autoren: Wang, Yaping Zhang, Tingshi Huang, Xinlian et al.

Quelle: Small Methods. 7/19/2025, Vol. 9 Issue 7, p1-9. 9p.

Schlagwörter: *ATOMIC clusters, *COPPER, *DENSITY functional theory, *METAL catalysts, *NANOPARTICLES

A spin-polarized density functional study on monometallic Ni, In and bimetallic Ni–In nanoparticles: Structure, stability, electronic, magnetic properties and hydrogen evolution reaction activity.

Autoren: Li, Peiyun Shi, Hui Di, Ruinan et al.

Quelle: International Journal of Hydrogen Energy. Jul2025, Vol. 145, p752-760. 9p.

Schlagwörter: *HYDROGEN evolution reactions, *ATOMIC clusters, *MAGNETIC moments, *FERMI energy, *DENSITY functional theory, *BIMETALLIC catalysts

INVESTIGATION OF THE INFLUENCE OF NICKEL ON THE BEHAVIOR OF THERMAL DONORS IN SILICON.

Alternate Title: ДОСЛІДЖЕННЯ ВПЛИВУ НІКЕЛЮ НА ПОВЕДІНКУ ТЕПЛОВИХ ДОНОРІВ У КРЕМНІЇ

Autoren: Ismaylov, Bayrambay K. Zikrillayev, Nurulla F. Ismailov, Kanatbay A. et al.

Quelle: East European Journal of Physics. 2025, Issue 3, p449-453. 5p.

Schlagwörter: *ATOMIC clusters, *SOLAR cells, *ELECTRONIC equipment, *GETTERING, *NICKEL