Results 131 to 140 of about 978,564 (238)

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

First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO₃

, 2019
R. Nadarajan, D. Murali, S. V. M. Satyanarayana, M. Posselt   +3 more
openalex   +2 more sources

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

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

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

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

First-Principles Calculation on the Adsorption of Ethylene-Acrylic Acid Molecules on Chromium Oxide Surfaces

Hiroki Iwai, Yuta Tsuji
openalex   +1 more source

Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations

, 2018
Zhan-Chao Hu, Can Huang, Jian Tu, Yu Huang, Anping Dong   +4 more
openalex   +2 more sources

Magnetic structures of small Fe, Mn, and Cr clusters supported on Cu(111): Noncollinear first-principles calculations [PDF]

, 2007
Anders Bergman, Lars Nordström, A. B. Klautau, S. Frota-Pessôa, Olle Eriksson   +4 more
openalex   +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