Results 211 to 220 of about 121,447 (265)

Symbolic Regression and Multi‐Objective Optimization of the Flory–Huggins Interaction Parameter for Hydrogels

Advanced Engineering Materials, EarlyView.
We develop a data‐driven method to derive the mathematical expressions of the Flory–Huggins interaction parameter χ for the swelling behavior of temperature–responsive hydrogels. Starting from initial assumptions of χ, our workflow combines Bayesian optimization, Flory–Rehner theory, and symbolic regression to generate candidate χ expressions.
Yawen Wang, Adrian Ehrenhofer, Thomas Wallmersperger   +2 more
wiley   +1 more source

First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites. [PDF]

Sci Rep
Nayak P, Gupta DC.
europepmc   +1 more source

Ni mesh-reinforced ultrasonic-assisted Cu/Sn58Bi/Cu joint performance: Experiments and first-principles calculations. [PDF]

Ultrason Sonochem
Huang X, Zhang L, Chen YH, Sun L, Yu XQ, Lu QB.   +5 more
europepmc   +1 more source

Insights into the pressure-dependent physical properties of cubic Ca₃MF₃ (M = As and Sb): First-principles calculations. [PDF]

Heliyon
Hossain MA, Sabi AA, Abdulhussein HA, Mousa AA, Abu-Jafar MS, Pingak RK, Abo Nasria AH, Hassan WH, AlShaikh Mohammad NF, Hosen A.   +9 more
europepmc   +1 more source

Interpretation of H₂-TPR from Cu-CHA Using First-Principles Calculations. [PDF]

J Phys Chem C Nanomater Interfaces
Bjerregaard JD, Han J, Creaser D, Olsson L, Grönbeck H.   +4 more
europepmc   +1 more source

Investigating Fe and Cr doping effects on thermoelectric efficiency in Mg₃Sb₂ through first-principles calculations for sustainable energy solutions. [PDF]

Sci Rep
Owais M, Luo X, Rehman M, Mushtaq RT, Alkahtani M.   +4 more
europepmc   +1 more source

Exploring phonon mediated superconductivity of [Formula: see text] and [Formula: see text] under high pressure insight from first-principles calculations. [PDF]

Sci Rep
Tsuppayakorn-Aek P, Bovornratanaraks T, Kotmool K.   +2 more
europepmc   +1 more source

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The First-Principles Calculations On The CuI Compound

AIP Conference Proceedings, 2007
The ab initio total energy calculations, based on norm‐conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of CuI in zinc blende (B3) and rock‐salt (B1) structures.
Yüce, G., Çolakoğlu, Kemal, Deligöz, Engin, Çiftçi, Y.Ö.   +3 more
openaire   +2 more sources

First Principles NMR Calculations by Fragmentation

The Journal of Physical Chemistry A, 2007
The nuclear magnetic shielding tensor is a molecular property that can be computed from first principles. In this work we show that by utilizing the fragmentation approach, one is able to accurately compute this property for a large class of molecules.
Lee, A.M., Bettens, R.P.A.
openaire   +2 more sources

First principles calculations for defects in U

Journal of Physics: Condensed Matter, 2010
Uranium (U) exhibits a high temperature body-centered cubic (bcc) allotrope that is often stabilized by alloying with transition metals such as Zr, Mo, and Nb for technological applications. One such application involves U-Zr as nuclear fuel, where radiation damage and diffusion (processes heavily dependent on point defects) are of vital importance ...
B, Beeler, B, Good, S, Rashkeev, C, Deo, M, Baskes, M, Okuniewski   +5 more
openaire   +2 more sources