Results 171 to 180 of about 978,564 (238)

First-Principles Calculation of a Phase Diagram

Journal of the Society of Mechanical Engineers, 1989
openaire   +2 more sources

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

Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations. [PDF]

Chem Sci
Jinnouchi R, Karsai F, Kresse G.
europepmc   +1 more source

TaF₄: A Novel Two-Dimensional Antiferromagnetic Material with a High Néel Temperature Investigated Using First-Principles Calculations. [PDF]

Materials (Basel)
Luo J, Zhang Q, Lin J, Ni Y, Wang H, Tang Y, Lan M.   +6 more
europepmc   +1 more source

Anchoring and Catalytic Performance of Co@C₂N Monolayer for Rechargeable Li-Se_xS_y Batteries: A First-Principles Calculations. [PDF]

Molecules
Li X, Zhang Y, Liu C, Tang S.
europepmc   +1 more source

Investigation of N 3 C 5 and B 3 C 5 bilayers as anode materials for Li-ion batteries by first-principles calculations. [PDF]

Sci Rep
Kasprzak GT, Jarosik MW, Durajski AP.
europepmc   +1 more source

First-principles calculations to investigate Electronic, Optical, Mechanical, and transport characteristics of novel A2BAuCl6 (A = K/Rb/Cs; B = Sc/Y)

Nabeel Israr, Faisal Alresheedi, Muhammad Saeed, Aijaz Rasool Chaudhry, Muhammad Awais Jehangir, G. Murtaza   +5 more
openalex   +1 more source

Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations. [PDF]

Molecules
Zhou Y, Lv H, Chen T, Tong S, Zhang Y, Wang B, Tan J, Chen X, Pan F.   +8 more
europepmc   +1 more source

Tailoring structural and optical properties of ZnO system through elemental Mn Doping through First-principles calculations. [PDF]

Heliyon
Alias Osama RA, Samad SA, Saher S, Rafique M, Cheung R.   +4 more
europepmc   +1 more source