Results 121 to 130 of about 15,563,102 (204)

Exploration of some physical properties of new half-Heusler compounds BiXSr (X = Li and K) using first-principles calculations. [PDF]

RSC Adv
Wei J, Guo Y, Wang G.
europepmc   +1 more source

Diffusive Electronic Transport Coefficients of Graphene/Bi₂Se₃ Heterostructures: Insights from First-Principles Calculations. [PDF]

ACS Omega
de la Rosa-Jasso AJ, Acosta-Martínez RA, Hernández-Tecorralco J, Meza-Montes L.   +3 more
europepmc   +1 more source

Prediction of superconductivity in Haeckelite compounds using first-principles calculations. [PDF]

iScience
Hamidi K, Keivanloo M, Sandoghchi M, Mohammadizadeh MR, Raebiger H, Hongo K, Maezono R, Ohno K, Khazaei M.   +8 more
europepmc   +1 more source

First-Principles Calculations of the Optoelectronic, Vibrational, and Thermoelectric Characteristics of the Novel 2D Nb₃TeBr₇ Material. [PDF]

ACS Omega
Marques AC, Santos MF, Santos WO, Moujaes EA, Dias AC, Leitão AA.   +5 more
europepmc   +1 more source

V-doped KNbO₃ perovskite for enhanced photocatalytic hydrogen production from first-principles calculations. [PDF]

RSC Adv
Sreshtho AQ, Das SC, Talal TA, Hasnain M, Biswas J, Shwapno AQ, Barua R, Harb M.   +7 more
europepmc   +1 more source

Electronic structures of a new atomically precise Cu₁₄H nanocluster revealed by combined spectro-electrochemistry and first-principles calculations.

Nanoscale
Maman MP, Sarkar A, Bashir B, Basca J, Du Z, Hu G, Wang G, Li X.   +7 more
europepmc   +1 more source

Atomic Pathways of Ammonia-Driven Fe₃O₄ Reduction Revealed by First-Principles Calculations. [PDF]

J Phys Chem C Nanomater Interfaces
Zhou Z, Qiao L, Ye S, Wang M, Zhou G.
europepmc   +1 more source

Lead-Free Sr₃MCl₃ (M = Sb, P) Perovskite Solar Cells: from First-Principles Calculations to Recombination-Aware Device Simulations. [PDF]

ACS Omega
Saidi C, Debbichi M, Chaaben N.
europepmc   +1 more source

Interaction of Oxygen Molecules with Fe Atom-Doped γ-Graphyne Surfaces: First-Principles Calculations. [PDF]

Nanomaterials (Basel)
Zhao B, Yin J, Xiong Z, Yang W, Guo P, Li M, Zeng H, Wang J.   +7 more
europepmc   +1 more source

First-principles calculations of solid-phase enthalpy of formation of energetic materials. [PDF]

Commun Chem
Zhong L, Liu D, Hu M, Yang X, Liu R, Yao Y.   +5 more
europepmc   +1 more source