Results 161 to 170 of about 978,564 (238)

The quantum anomalous Hall effect in two-dimensional hexagonal monolayers studied by first-principles calculations. [PDF]

iScience
Zhang L, Chen H, Ren J, Yuan X.
europepmc   +1 more source

Torsion and Axial Deformations of Chalcogen Helical Chains (S, Se, Te): First Principles Calculations Using Line Symmetry Groups. [PDF]

Nanomaterials (Basel)
Evarestov RA, Porsev VV, Kuruch DD, Cherezova PY.   +3 more
europepmc   +1 more source

Thermodynamic modeling of the CaO–CaF2–Al2O3 system aided by first-principles calculations

, 2014
Cuiping Guo, Shun‐Li Shang, Zhenmin Du, Paul D. Jablonski, Michael C. Gao, Zi‐Kui Liu   +5 more
openalex   +2 more sources

Why Including Solvation is Paramount: First-Principles Calculations of Electrochemical CO₂ Reduction to CO on a Cu Electrocatalyst. [PDF]

Chempluschem
Gholizadeh R, Pavlin M, Likozar B, Huš M.   +3 more
europepmc   +1 more source

First-Principles Calculations of the Mechanical Properties of Doped Cu₃P Alloys. [PDF]

Materials (Basel)
Ma X, Cheng F, Huang W, He L, Ye Z, Yu S, Hu L, Yu D, Shen H.   +8 more
europepmc   +1 more source

First-Principles Calculations on Electronic, Optical, and Phonon Properties of γ-Bi₂MoO₆. [PDF]

ACS Omega
Saroar S, Sultana S, Nishat SS, Hossain QS, Khan MNI, Islam D, Akhtar US, Shahriar Bashar M, Jahan S, Hossain KS, Ahmed I.   +10 more
europepmc   +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

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

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