Results 41 to 50 of about 1,522 (159)
MODIFIED NUMERICAL TABLES FOR THE CALCULATION OF NON-SPHERICAL CONTRIBUTION TO SECOND VIRIAL COEFFICIENTS AND THE CORRELATION EQUATIONS OF STATE FOR CO,, CS, AND C6H6 [PDF]
Journal of Sciences, Islamic Republic of Iran, 1997 A revised analysis of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient is presented with a preferred Hartree-Fock-Dispersion functional (HFD-C) spherical core treatment of the integrations for ...
doaj
Diorganotelluride···N Chalcogen Bonds: Analysis and Tuning of Two σ‐Holes
Zeitschrift für anorganische und allgemeine Chemie, EarlyView.Two new chalcogen bond aggregates were analyzed using single crystal X‐ray diffraction: an oligomeric ChB aggregate between bis(pentafluorophenyl) telluride and DABCO, and a monoadduct between (pentafluorophenyl)(phenyl) telluride and quinuclidine. In addition to some of the shortest intermolecular Te···N contacts reported, these structures provide ...
Thokozire Sweetland +5 more
wiley +1 more source
Haldane exclusion statistics and second virial coefficient [PDF]
Physical Review Letters, 1994 11 pages, REVTEX 3 ...
Murthy, M. V. N., Shankar, R.
openaire +3 more sources
Advanced Engineering Materials, Volume 28, Issue 17, 9 September 2026.Dislocation cutting of γ′ precipitates in Ni‐based superalloys is investigated by linking atomistic simulations with discrete dislocation dynamics. The critical cutting stress is shown to be governed by the antiphase boundary energy, while line tension effects promote edge‐preferred cutting.
Frédéric Houllé +9 more
wiley +1 more source
Structural Properties of Yukawa One‐Component Plasmas Revisited
Contributions to Plasma Physics, Volume 66, Issue 7-8, September 2026.ABSTRACT Yukawa one‐component plasmas are fully described in terms of the Coulomb coupling parameter Γ$$ \Gamma $$ and the screening parameter κ$$ \kappa $$. One of their remarkable properties is the existence of lines of constant effective coupling, Γeff(Γ,κ)$$ {\Gamma}_{\mathrm{eff}}\left(\Gamma, \kappa \right) $$, along which their short‐range ...
Daniels Krimans, Hanno Kählert
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Contributions to Plasma Physics, Volume 66, Issue 7-8, September 2026.ABSTRACT The properties of plasmas in the low‐density limit are described by virial expansions. Analytical expressions are known for the lowest virial coefficients from Green's function approaches. Recently, accurate path‐integral Monte Carlo (PIMC) simulations were performed for the hydrogen plasma at low densities by Filinov and Bonitz (Phys. Rev.
Gerd Röpke +3 more
wiley +1 more source
Generalized Beth–Uhlenbeck Entropy Formula From the Φ‐Derivable Approach
Contributions to Plasma Physics, Volume 66, Issue 7-8, September 2026.ABSTRACT We derive a generalized Beth–Uhlenbeck formula for the entropy of a dense fermion system with strong two‐particle correlations, including scattering states and bound states. We work within the Φ‐derivable approach to the thermodynamic potential.
David Blaschke, Gerd Röpke, Gordon Baym
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Machine learning modeling reveals unconventional nucleation mechanism in phase‐change material GeTe
InfoScience, Volume 3, Issue 3, September 2026.Machine‐learning molecular dynamics reveals that GeTe crystallization begins with Ge‐rich defective octahedral clusters, followed by Te‐mediated assembly into a rock‐salt network. This unconventional two‐stage nucleation pathway explains early Te sublattice ordering, Ge‐vacancy formation, and structural ordering kinetics in phase‐change materials ...
Siqi Tang +11 more
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Revealing Structure–Property Coupling During Thermal Conversion of Metal–Organic Frameworks
Small, Volume 22, Issue 51, 11 September 2026.Multifrequency atomic force microscopy (AFM) combined with hybrid density functional theory (DFT) and complementary spectroscopic techniques uncovers transient nanoscale states during Cu‐BTC MOF conversion. Intermediate Cu2O/CuO‐carbon nanocomposites maximize mechanical robustness and functionality, while fully oxidized porous CuO enhances light ...
Gourav Bhattacharya +8 more
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Molecular Friction Trumps Viscosity in Angstrofluidic Transport
Small, Volume 22, Issue 51, 11 September 2026.Single‐file transport through sub‐1 nm graphene nanopore and carbon nanotube is investigated using molecular dynamics and ergodic trajectory sampling. The study shows that confinement geometry and wall‐fluid interaction strength govern molecular mobility, allowing atomistic motion to be translated into a continuum‐based resistance coefficient for ...
Jaber Al Hossain +4 more
wiley +1 more source