Výsledky vyhľadávania - "RADIAL distribution function"

Exact anisotropic properties of hard spheres in narrow cylindrical confinement.

Autori: Montero, Ana M. Santos, Andrés

Zdroj: Journal of Chemical Physics. 7/14/2025, Vol. 163 Issue 2, p1-15. 15p.

Predmety: *SPHERES, *RADIAL distribution function, *THERMOPHYSICAL properties, *PROPERTIES of matter, *HIGH pressure (Science)

Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility.

Autori: Sanyam Mondal, Anirban

Zdroj: Journal of Chemical Physics. 5/14/2025, Vol. 162 Issue 18, p1-14. 14p.

Predmety: *RADIAL distribution function, *MOLECULAR dynamics, *MOLECULAR size, *MULTISCALE modeling, *ELECTRONIC equipment, *CHARGE transfer, *MOLECULAR orientation

Experimental evidence of quantum Drude oscillator behavior in liquids revealed with probabilistic iterative Boltzmann inversion.

Autori: Shanks, B. L. Sullivan, H. W. Jungwirth, P. a ďalší

Zdroj: Journal of Chemical Physics. 4/28/2025, Vol. 162 Issue 16, p1-11. 11p.

Predmety: *RADIAL distribution function, *GAS distribution, *NOBLE gases, *NEUTRON scattering, *LIQUIDS

Hydrogen-bond induced non-linear size dependence of lysozyme under the influence of aqueous glyceline.

Autori: Sarkar, Ivy Das Sil, Arnab Guchhait, Biswajit a ďalší

Zdroj: Journal of Chemical Physics. 3/21/2025, Vol. 162 Issue 11, p1-16. 16p.

Predmety: *RADIAL distribution function, *PROTEIN conformation, *PROTEIN structure, *ROOT-mean-squares, *PROTEIN stability, *LYSOZYMES, *PROTEIN-protein interactions

Unraveling internal friction in a coarse-grained protein model.

Autori: Monago, Carlos Torre, J. A. de la Delgado-Buscalioni, R. a ďalší

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

Predmety: *RADIAL distribution function, *INTERNAL friction, *GLOBULAR proteins, *DEGREES of freedom, *EVOLUTION equations

On the complex hydrogen-bond network structural dynamics of liquid methanol: Chains, rings, bifurcations, and lifetimes.

Autori: Blach, Sebastian Forbert, Harald Marx, Dominik

Zdroj: Journal of Chemical Physics. 2/21/2025, Vol. 162 Issue 7, p1-20. 20p.

Predmety: *RADIAL distribution function, *MOLECULAR dynamics, *DIFFUSION coefficients, *STRUCTURAL dynamics, *CHEMICAL reactions, *CHARGE transfer

Numerical methods for unraveling inter-particle potentials in colloidal suspensions: A comparative study for two-dimensional suspensions.

Autori: Rees-Zimmerman, Clare R. Martín-Roca, José Evans, David a ďalší

Zdroj: Journal of Chemical Physics. 2/21/2025, Vol. 162 Issue 7, p1-13. 13p.

Predmety: *RADIAL distribution function, *COLLOIDAL suspensions, *COLLOIDS, *MACHINE learning, *MICROSCOPY

Biodegradable Tenebrio molitor antifreeze protein modified kinetic hydrate inhibitor: Insights into molecular interactions and structural flexibility.

Autori: Zhang, Nan Huang, Hui-Yi Li, Yan-Nan a ďalší

Zdroj: Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-8. 8p.

Predmety: *RADIAL distribution function, *TENEBRIO molitor, *ANTIFREEZE proteins, *GAS hydrates, *HYDROPHOBIC interactions, *METHANE hydrates

Investigation of radial density distribution function, expectation values and scattering form factor for some ions.

Autori: Abdullah, Najlaa J. Thamer, Ahmed A.

Zdroj: AIP Conference Proceedings. 2025, Vol. 3190 Issue 1, p1-10. 10p.

Predmety: *RADIAL distribution function, *PARTICLE scattering functions, *ENERGY levels (Quantum mechanics), *IONS, *ELECTRON distribution, *ELECTRON configuration

Thermal boundary conductance at the myoglobin–water interface: Heme cooling mechanism in light and heavy water environments.

Autori: Yoshimura, F. Yamato, T.

Zdroj: Journal of Chemical Physics; 11/28/2025, Vol. 163 Issue 20, p1-16, 16p

Predmety: THERMAL conductivity, MYOGLOBIN, SPECTROMETRY, RADIAL distribution function, ENERGY dissipation

How does flexibility shape anomalies in core-softened dimeric fluids?

Autori: Krott, Leandro B. Orlandi Nogueira, Thiago Puccinelli Kray Silva, Davi Felipe a ďalší

Zdroj: Journal of Chemical Physics; 11/7/2025, Vol. 163 Issue 17, p1-8, 8p

Predmety: DIMERIC ions, ISOTROPIC properties, ANISOTROPY, RADIAL distribution function, CENTER of mass

Two-dimensional fluids under triangle-well-like interactions: A tunable phase behavior.

Autori: Ríos-Roldán, A. de J. Trejos, Víctor M. Chávez-Rojo, Marco A. a ďalší

Zdroj: Journal of Chemical Physics; 11/7/2025, Vol. 163 Issue 17, p1-16, 16p

Predmety: MOLECULAR dynamics, PHASE transitions, POLYMORPHISM (Crystallography), THERMODYNAMICS, RADIAL distribution function

All you need is water: Converging ligand binding simulations with hydration collective variables.

Autori: Schulze, Marc Khakhula, Tetiana Piasentin, Nicola a ďalší

Zdroj: Journal of Chemical Physics; 10/28/2025, Vol. 163 Issue 16, p1-11, 11p

Predmety: LIGAND binding (Biochemistry), MOLECULAR dynamics, MOLECULAR recognition, RADIAL distribution function, PROBABILITY theory

A molecular dynamics study of the local structure evolution with temperature in Gd-doped CeO2: Focus on the bond length.

Autori: Vives, Serge Ramel, David Meunier, Cathy

Zdroj: Journal of Applied Physics. 12/28/2024, Vol. 136 Issue 24, p1-14. 14p.

Predmety: *RADIAL distribution function, *OXYGEN vacancy, *CHEMICAL bond lengths, *MOLECULAR dynamics, *POINT defects

Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR.

Autori: Park, Anseong Kim, Seungtae Jung, Je-Yeon a ďalší

Zdroj: Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-9. 9p.

Predmety: *NITRILE rubber, *RADIAL distribution function, *POLYVINYLIDENE fluoride, *CARBON nanotubes, *CRYSTAL structure

Understanding crystallization and amorphization in liquid Ti cooled at different rates: A molecular dynamics simulation study.

Autori: Hazarika, Manash Protim Bordoloi, Puja Tripathi, Ajay a ďalší

Zdroj: Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-12. 12p.

Predmety: *RADIAL distribution function, *MOLECULAR dynamics, *LIQUID metals, *AMORPHIZATION, *COOLING systems

Two-molecule theory of polyethylene liquids.

Autori: Li, Huimin Donley, James P. Wu, David T. a ďalší

Zdroj: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-11. 11p.

Predmety: *THERMODYNAMICS, *RADIAL distribution function, *SELF-consistent field theory, *MONTE Carlo method, *ATOMIC theory

Transferable performance of machine learning potentials across graphene–water systems of different sizes: Insights from numerical metrics and physical characteristics.

Autori: Liu, Dongfei Wu, Jianzhong Lu, Diannan

Zdroj: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-14. 14p.

Predmety: *RADIAL distribution function, *CHEMICAL systems, *DENSITY functional theory, *DIFFUSION coefficients, *NUCLEAR forces (Physics)

Learning glass transition temperatures via dimensionality reduction with data from computer simulations: Polymers as the pilot case.

Autori: Glova, Artem Karttunen, Mikko

Zdroj: Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-16. 16p.

Predmety: *RADIAL distribution function, *GAUSSIAN mixture models, *PRINCIPAL components analysis, *GLASS transitions, *DIHEDRAL angles, *POLY-beta-hydroxybutyrate

Microstructural characterization of DEM-based random packings of monodisperse and polydisperse non-convex particles.

Autori: Ma, Zhihong Jia, Mingkun Liu, Jiaping a ďalší

Zdroj: Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-16. 16p.

Predmety: *RADIAL distribution function, *PORE size distribution, *SPHERE packings, *PARTICLE size distribution, *GRANULAR materials, *ELLIPSOIDS