Results 151 to 160 of about 978,564 (238)

Bridging first-principles calculations and device simulations of A₃GaI₆ (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D. [PDF]

RSC Adv
Jehangir MA, Rabhi S, Makhloufi R, Shimul AI, Khan AN, Bouderbala YI, Alsalmi OH, Sadaf S, Alam MW.   +8 more
europepmc   +1 more source

High-Pressure Stability and Electronic Properties of Sodium-Rich Nitrides: Insights from First-Principles Calculations. [PDF]

Chemphyschem
Li Q, Yang Q, Han S, Li F, Yao Y, Yang G.   +5 more
europepmc   +1 more source

First-Principles Calculations for Glycine Adsorption Dynamics and Surface-Enhanced Raman Spectroscopy on Diamond Surfaces. [PDF]

Nanomaterials (Basel)
Sun S, Zhang C, An P, Xu P, Zhang W, Ren Y, Tan X, Yu J.   +7 more
europepmc   +1 more source

First-principles calculations of the photocatalytic performance of ZnO-MX₂ (M = Mo, W; X = S, Se) heterojunctions. [PDF]

RSC Adv
Dai MY, Wen X, Xia R, Zheng YM, Wei L, Zhang LL, Liang XH, Huang YN.   +7 more
europepmc   +1 more source

First-principles calculations to investigate structural, electronic, optical, elastic, mechanical and phonon properties of novel Q₃GaBr₆ (Q = Na and K) for next-generation lead-free solar cells. [PDF]

RSC Adv
Rafiu R, Hasan MS, Rahman MA, Apon IA, Kriaa K, Benghanem M, AlFaify S, Elboughdiri N.   +7 more
europepmc   +1 more source

Comparative study of ultraviolet absorption properties between iron selenide nanoparticles and zinc oxide nanoparticles based on first-principles calculations. [PDF]

RSC Adv
Gao Y, Zhang D, Cao D, Bai J, Guo K, Li X, Yan H, Chen Y, Zhang H.   +8 more
europepmc   +1 more source

Correction: 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

Elastic Constants of Few-Layer α‑Sb₂O₃ from First-Principles Calculations: Insights into Mechanical Properties. [PDF]

ACS Omega
Kang YL, Li ZY, Wang SH, Yang YH, Hou KX, Jin CD, Wang RN, Shi XQ, Wang JL, Gong PL.   +9 more
europepmc   +1 more source

The Influence of Mg Doping in α-Al₂O₃ Crystals Investigated with First-Principles Calculations and Experiment. [PDF]

Materials (Basel)
Zeng Y, Fan H, Guo H, Tang K, Wang Z, Zhang S, Zhou M, Fu L, Feng H.   +8 more
europepmc   +1 more source

Feature-rich fundamental properties of hydrogen-adsorbed armchair graphene nanoribbons: insights from first-principles calculations. [PDF]

RSC Adv
Hoat DM, Vo KD, Tran NTT, Ho QD, Dang MT, Huy HA, Nhan DT, Nguyen DK.   +7 more
europepmc   +1 more source