Results 81 to 90 of about 3,778 (224)
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
Evaluation of Quantum Corrections to Second Virial Coefficient with Lennard-Jones (12-6) Potential
, 2016 International Conference on Quantum Science and Applications (ICQSA) -- MAY 25-27, 2016 -- Eskisehir Osmangazi University, Eskisehir, TURKEYWOS: 000440515300010The efficient method is developed for analytical evalualtion of quantum corrections to second ...
Somuncu, E., Mamedov, B. A.
core +1 more source
Solution Confirmation of UVC-Irradiated Low-Molecular-Weight Heparin
PhyschemHeparin is a highly sulphated polyelectrolyte, and its properties depend strongly on its shape in solution. In this study, we closely examined the structural behaviour of low-molecular-weight heparin under aerobic ultraviolet-C (UVC, 100–280 nm ...
Fathi Elashhab, Lobna Sheha, Nada Elzawi
doaj +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
Quantum mechanical second virial coefficient of a gas with square-well plus hard-core potential
, 1977 The quantum mechanical second virial coefficient of a gas with square-well plus hard-core potential is evaluated at low and high temperatures. The low temperature result is given in a series in the ascending powers of (a/λ), and the first four ...
S. K. Sinha +3 more
core +1 more source
Journal of Spectroscopy, 2013 The gel permeation chromatography, combined with laser light scattering and refractive index (GPC-LLS-RI) online method and laser light scattering (LLS) single method, researched the weight-average molecular weight (Mw) of konjac glucomannan (KGM) in ...
Mei Xu +6 more
doaj +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
, 2016 The second virial coefficient of the ionic liquid (IL) microemulsion was obtained for the first time using microcalorimetry. The heat of dilution of the microemulsion solutions was measured by isothermal titration microcalorimetry (ITC), and the second ...
Na Li (6550) +4 more
core +1 more source
Modelling of potentials for interparticle interactions between methanol molecules
Condensed Matter Physics, 2017 Peculiarities of interparticle interactions between methanol molecules in the methanol vapor are investigated. The bare potential is considered as a sum of repulsive, dispersive and electrostatic forces.
N.P. Malomuzh, M.V. Timofeev
doaj +1 more source
Multiproperty empirical isotropic interatomic potentials for CH4–inert gas mixtures
Journal of Advanced Research, 2013 An approximate empirical isotropic interatomic potentials for CH4–inert gas mixtures are developed by simultaneously fitting the Exponential-Spline-Morse-Spline-van der Waals (ESMSV) potential form to viscosity, thermal conductivity, thermal diffusion ...
M.S.A. El-Kader
doaj +1 more source