Results 131 to 140 of about 15,563,102 (204)

Electronic and Optical Properties of 2D-TMD/Janus Heterostructures Under the Influence of an Electric Field: First-Principles Calculations. [PDF]

Materials (Basel)
Sergeyev D, Duisenova A, Shunkeyev K.
europepmc   +1 more source

First-principles calculations steered multi-task transformer model to screen dual-atom catalysts for C-H activation. [PDF]

iScience
Wang B, Xu W, Sun X, Ji Q, Shang L, Zhao Z, Li B.   +6 more
europepmc   +1 more source

First-principles calculations to explore the structural stability, elastic, thermal, and opto-electronic properties of Mg-Cu-Y ternary compounds. [PDF]

Sci Rep
Xu H, Dong Q, Chen T, Tong S, Zhou Y, Tan J.   +5 more
europepmc   +1 more source

Stability Prediction of 2H-MoO₂ Monolayer as a Platform for Photonic Devices: from Thermodynamics to the Excitonic Effects through First-Principles Calculations. [PDF]

ACS Omega
Costa GS, Alves do Nascimento Júnior C, Santos AS, Piotrowski MJ, Caldeira Rêgo CR, Guedes-Sobrinho D, Bastos CMO, Ribeiro Júnior LA, Dias AC.   +8 more
europepmc   +1 more source

Vibrational and electronic properties of Np[Formula: see text]O[Formula: see text] from experimental spectroscopy and first principles calculations. [PDF]

Sci Rep
Rai BK, Zhou S, Heiner BR, Tran GT, Szymanowski JES, Kc S, Shehee TC, Burns PC, Beaux MF, Sadergaski LR.   +9 more
europepmc   +1 more source

Theoretical prediction of a novel 2D TiOBr monolayer with negative Poisson's ratio using first-principles calculations. [PDF]

RSC Adv
Li S, Gong H, Liu X, Yang B.
europepmc   +1 more source

First-Principles Calculations of Hydrogen Solution and Diffusion in 3C-SiC Grain Boundaries. [PDF]

Materials (Basel)
Cui Y, Sun J, Li M, Li B.
europepmc   +1 more source

First-principles calculations of the electron-hole interaction in the optical responses of the B _<i>x</i> C _<i>y</i> N _<i>z</i> monolayers. [PDF]

RSC Adv
Thi Han N, Khuong Dien V, Trung LA, Trong Hai N, Nhan Ba D, Van Han H, The Tan P, Hue DT.   +7 more
europepmc   +1 more source

Understanding the Magnetic Exchange Pathways of Transition-Metal-Doped Monolayer TiS₂ Using First-Principles Calculations. [PDF]

Nanomaterials (Basel)
Keeney PJ, Coelho PM, Haraldsen JT.
europepmc   +1 more source

Photoreactivity of Norrish Type Photoinitiators for 3D Laser Printing via First Principles Calculations. [PDF]

Macromol Rapid Commun
Mauri A, Kiefer P, Wenzel W, Kozlowska M.   +3 more
europepmc   +1 more source