Results 141 to 150 of about 15,563,102 (204)

Investigation on the Intrinsic Phonon Properties of CrPS₄: A Combined Raman Spectroscopy and First-Principles Calculations Study. [PDF]

ACS Omega
Li M, Wei X, Xie Q, Chen L, Ma L, Cheng G.   +5 more
europepmc   +1 more source

First-Principles Calculations of Plasmon-Induced Hot Carrier Properties of μ-Ag₃Al. [PDF]

Nanomaterials (Basel)
Zhao Z, Ren H, Wang Y, Ma X, Jiang J, Wei L, Liu D.   +6 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

Proceedings of the 1990 Williamsburg Workshop on First Principles Calculations for Ferroelectrics Williamsburg, Va., 4-6 Feb. 1990

, 1990
Williamsburg Workshop on First Principles Calculations for Ferroelectrics 1990 Williamsburg, Va., Boyer, Larry L.   +1 more
core  

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

Adsorption and Dissociation Energy Barriers of H₂O, H₂, CO, CO₂, NH₃, CH₄, NO, and NO₂ on (ZnO)₁₂ Nanobubbles by First-Principles Calculations. [PDF]

ACS Omega
Rangel E, Fonseca GJV, Arellano JS, Hernández Hernández A, Balmaseda J, Miralrio A.   +5 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

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

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