Results 61 to 70 of about 19,126 (193)
ChemPhysChem, Volume 27, Issue 6, 27 March 2026.The host–guest complexation of a new fluorescent probe called 7‐(diethylamino)‐4‐hydroxyquinoline‐2(1H)‐one (QD) and its inclusion complex with the Cucurbit[7]uril (CB7) macrocycle were studied within a joint experimental and computational study. Confinement alters the photophysical properties of the synthesized quinolinone derivative also offering a ...
Kevin Droguett +4 more
wiley +1 more source
Two-parametric fractional statistics models for anyons
, 2014 In the paper, two-parametric models of fractional statistics are proposed in order to determine the functional form of the distribution function of free anyons.
Rovenchak, Andrij
core +1 more source
Crystal Engineering of Reticular Materials for Gas‐ and Liquid‐Phase Hydrocarbon Separation
Advanced Materials, Volume 38, Issue 16, 17 March 2026.Crystal engineering enables systematic study of structure/function relationships as exemplified by pore engineering of reticular sorbents, including porous coordination networks and covalent organic frameworks. This review assesses such studies applied across the full scope of industrially relevant hydrocarbon separations to provide insight into how ...
Xia Li +2 more
wiley +1 more source
Machine Learning Discovery of Record‐Low Lattice Thermal Conductivity in Double Perovskites
Advanced Science, Volume 13, Issue 18, 27 March 2026.A deep learning interatomic potential is introduced to predict forces for computing phonon properties and thermal transport behavior in double perovskites. Screening 9,709 compounds identifies 1,597 stable materials, and Boltzmann transport calculations including both three and four‐phonon scattering suggests a record‐low lattice thermal conductivity ...
Md Zaibul Anam +3 more
wiley +1 more source
Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice
Small Methods, Volume 10, Issue 5, 9 March 2026.Computational modeling is widely used to investigate electrocatalytic reactions, yet accurately describing electrochemical interfaces remains challenging. This review outlines theoretical and computational strategies, based on density functional theory, to model reaction thermodynamics, solvation effects, applied bias, and kinetics.
Michele Re Fiorentin +8 more
wiley +1 more source
Numerical Study of a Nonlocal Nonlinear Schrödinger Equation (MMT Model)
Studies in Applied Mathematics, Volume 156, Issue 3, March 2026.ABSTRACT In this paper, we study a nonlocal nonlinear Schrödinger equation (MMT model). We investigate the effect of the nonlocal operator appearing in the nonlinearity on the long‐term behavior of solutions, and we identify the conditions under which the solutions of the Cauchy problem associated with this equation are bounded globally in time in the ...
Amin Esfahani, Gulcin M. Muslu
wiley +1 more source
Model for the free-volume distributions of equilibrium fluids
, 2006 We introduce and test via molecular simulation a simple model for predicting the manner in which interparticle interactions and thermodynamic conditions impact the single-particle free-volume distributions of equilibrium fluids.
Hansen J. P. +3 more
core +1 more source
Wave‐Partition‐Governed Dual‐Site Spallation in Single Crystals
Advanced Science, Volume 13, Issue 9, 13 February 2026.Crystalline anisotropy shapes shock‐wave propagation and the resulting damage evolution in single crystals. Large‐scale molecular dynamics and damage modeling uncover a dual‐spallation mechanism driven by anisotropic elasticplastic wave separation, which mitigates damage accumulation.
Youlin Zhu +6 more
wiley +1 more source
Thermodynamics of the two-component Fermi gas with unequal masses at unitarity
, 2012 We consider mass-imbalanced two-component Fermi gases for which the unequal-mass atoms interact via a zero-range model potential with a diverging s-wave scattering length $a_s$, i.e., with $1/a_s=0$.
Blume, D., Daily, K. M.
core +1 more source
Second virial coefficients of asymmetric top molecules [PDF]
The Journal of Chemical Physics, 2005 A short self-contained derivation is given for the second virial coefficient B2(T) of a gas consisting of identical interacting asymmetric rigid rotors. The resulting expression is correct through ℏ2. First, the canonical partition function is derived by means of an ℏ expansion of exp[−H∕(kBT)] due to Friedmann [Adv. Chem. Phys. 4, 225 (1962)].
openaire +3 more sources