• Suche: "RADIAL distribution function"

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1

Exact anisotropic properties of hard spheres in narrow cylindrical confinement.
Montero, Ana M. ; Santos, Andrés
Journal of Chemical Physics. 7/14/2025, Vol. 163 Issue 2, p1-15. 15p.

SPHERES RADIAL distribution func... THERMOPHYSICAL propertie... PROPERTIES of matter HIGH pressure (Science)
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2

Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility.
Sanyam ; Mondal, Anirban
Journal of Chemical Physics. 5/14/2025, Vol. 162 Issue 18, p1-14. 14p.

RADIAL distribution func... MOLECULAR dynamics MOLECULAR size MULTISCALE modeling ELECTRONIC equipment CHARGE transfer …
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3

Experimental evidence of quantum Drude oscillator behavior in liquids revealed with probabilistic iterative Boltzmann inversion.
Shanks, B. L. ; Sullivan, H. W. ; Jungwirth, P. ; et al.
Journal of Chemical Physics. 4/28/2025, Vol. 162 Issue 16, p1-11. 11p.

RADIAL distribution func... GAS distribution NOBLE gases NEUTRON scattering LIQUIDS
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4

Hydrogen-bond induced non-linear size dependence of lysozyme under the influence of aqueous glyceline.
Sarkar, Ivy Das ; Sil, Arnab ; Guchhait, Biswajit ; et al.
Journal of Chemical Physics. 3/21/2025, Vol. 162 Issue 11, p1-16. 16p.

RADIAL distribution func... PROTEIN conformation PROTEIN structure ROOT-mean-squares PROTEIN stability LYSOZYMES …
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5

Unraveling internal friction in a coarse-grained protein model.
Monago, Carlos ; Torre, J. A. de la ; Delgado-Buscalioni, R. ; et al.
Journal of Chemical Physics. 3/21/2025, Vol. 162 Issue 11, p1-11. 11p.

RADIAL distribution func... INTERNAL friction GLOBULAR proteins DEGREES of freedom EVOLUTION equations
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6

On the complex hydrogen-bond network structural dynamics of liquid methanol: Chains, rings, bifurcations, and lifetimes.
Blach, Sebastian ; Forbert, Harald ; Marx, Dominik
Journal of Chemical Physics. 2/21/2025, Vol. 162 Issue 7, p1-20. 20p.

RADIAL distribution func... MOLECULAR dynamics DIFFUSION coefficients STRUCTURAL dynamics CHEMICAL reactions CHARGE transfer
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7

Numerical methods for unraveling inter-particle potentials in colloidal suspensions: A comparative study for two-dimensional suspensions.
Rees-Zimmerman, Clare R. ; Martín-Roca, José ; Evans, David ; et al.
Journal of Chemical Physics. 2/21/2025, Vol. 162 Issue 7, p1-13. 13p.

RADIAL distribution func... COLLOIDAL suspensions COLLOIDS MACHINE learning MICROSCOPY
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8

Investigation of radial density distribution function, expectation values and scattering form factor for some ions.
Abdullah, Najlaa J. ; Thamer, Ahmed A.
AIP Conference Proceedings. 2025, Vol. 3190 Issue 1, p1-10. 10p.

RADIAL distribution func... PARTICLE scattering func... ENERGY levels (Quantum m... IONS ELECTRON distribution ELECTRON configuration
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9

Water-modulated structure and dynamics in aqueous choline chloride-polyol deep eutectic solvents: Insights from molecular dynamic simulations.
Puvvada, Roja Satvika ; Das Sarkar, Ivy ; Das, Suman
Journal of Chemical Physics; 12/21/2025, Vol. 163 Issue 23, p1-14, 14p

MOLECULAR dynamics EUTECTICS CHOLINE chloride HYDROGEN bonding RADIAL distribution func...
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10

Thermal boundary conductance at the myoglobin–water interface: Heme cooling mechanism in light and heavy water environments.
Yoshimura, F. ; Yamato, T.
Journal of Chemical Physics; 11/28/2025, Vol. 163 Issue 20, p1-16, 16p

THERMAL conductivity MYOGLOBIN SPECTROMETRY RADIAL distribution func... ENERGY dissipation
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11

How does flexibility shape anomalies in core-softened dimeric fluids?
Krott, Leandro B. ; Orlandi Nogueira, Thiago Puccinelli ; Kray Silva, Davi Felipe ; et al.
Journal of Chemical Physics; 11/7/2025, Vol. 163 Issue 17, p1-8, 8p

DIMERIC ions ISOTROPIC properties ANISOTROPY RADIAL distribution func... CENTER of mass
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12

Two-dimensional fluids under triangle-well-like interactions: A tunable phase behavior.
Ríos-Roldán, A. de J. ; Trejos, Víctor M. ; Chávez-Rojo, Marco A. ; et al.
Journal of Chemical Physics; 11/7/2025, Vol. 163 Issue 17, p1-16, 16p

MOLECULAR dynamics PHASE transitions POLYMORPHISM (Crystallog... THERMODYNAMICS RADIAL distribution func...
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13

Biodegradable Tenebrio molitor antifreeze protein modified kinetic hydrate inhibitor: Insights into molecular interactions and structural flexibility.
Zhang, Nan ; Huang, Hui-Yi ; Li, Yan-Nan ; et al.
Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-8. 8p.

RADIAL distribution func... TENEBRIO molitor ANTIFREEZE proteins GAS hydrates HYDROPHOBIC interactions METHANE hydrates
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14

A molecular dynamics study of the local structure evolution with temperature in Gd-doped CeO2: Focus on the bond length.
Vives, Serge ; Ramel, David ; Meunier, Cathy
Journal of Applied Physics. 12/28/2024, Vol. 136 Issue 24, p1-14. 14p.

RADIAL distribution func... OXYGEN vacancy CHEMICAL bond lengths MOLECULAR dynamics POINT defects
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15

Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR.
Park, Anseong ; Kim, Seungtae ; Jung, Je-Yeon ; et al.
Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-9. 9p.

NITRILE rubber RADIAL distribution func... POLYVINYLIDENE fluoride CARBON nanotubes CRYSTAL structure
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16

Understanding crystallization and amorphization in liquid Ti cooled at different rates: A molecular dynamics simulation study.
Hazarika, Manash Protim ; Bordoloi, Puja ; Tripathi, Ajay ; et al.
Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-12. 12p.

RADIAL distribution func... MOLECULAR dynamics LIQUID metals AMORPHIZATION COOLING systems
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17

Two-molecule theory of polyethylene liquids.
Li, Huimin ; Donley, James P. ; Wu, David T. ; et al.
Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-11. 11p.

THERMODYNAMICS RADIAL distribution func... SELF-consistent field th... MONTE Carlo method ATOMIC theory
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18

Transferable performance of machine learning potentials across graphene–water systems of different sizes: Insights from numerical metrics and physical characteristics.
Liu, Dongfei ; Wu, Jianzhong ; Lu, Diannan
Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-14. 14p.

RADIAL distribution func... CHEMICAL systems DENSITY functional theor... DIFFUSION coefficients NUCLEAR forces (Physics)
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19

Learning glass transition temperatures via dimensionality reduction with data from computer simulations: Polymers as the pilot case.
Glova, Artem ; Karttunen, Mikko
Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-16. 16p.

RADIAL distribution func... GAUSSIAN mixture models PRINCIPAL components ana... GLASS transitions DIHEDRAL angles POLY-beta-hydroxybutyrat...
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20

Microstructural characterization of DEM-based random packings of monodisperse and polydisperse non-convex particles.
Ma, Zhihong ; Jia, Mingkun ; Liu, Jiaping ; et al.
Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-16. 16p.

RADIAL distribution func... PORE size distribution SPHERE packings PARTICLE size distributi... GRANULAR materials ELLIPSOIDS
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