Results 121 to 130 of about 978,564 (238)

Insights into Hydrogen Diffusion Characteristics and Interactions with Vacancy in Fe Crystal Lattices from First-Principles Calculations. [PDF]

Materials (Basel)
Feng Y, He M, Huang G, Zhao W, Cai Z, Zhang D, Bao J.   +6 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 Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound

, 2015
Jong-Taek Kim, O‐Pil Kwon, Mojca Jazbinšek, Young Choon Park, Yoon Sup Lee   +4 more
openalex   +2 more sources

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

Two-dimensional ferromagnetic semiconductor Cr2XP: First-principles calculations and Monte Carlo simulations [PDF]

Xiao-Ping Wei, Lan-Lan Du, Jiang-Liu Meng, Xiaoma Tao   +3 more
openalex   +1 more source

First-principles calculations into LiAl(NH2)4 and its derivative hydrides for potential sodium storage

, 2020
Yingying Ren, Xiaohan Ren, Rajeev Ahuja, Zhao Qian   +3 more
openalex   +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

Ba₂AgSi₃ Thin Films: Growth,Thermoelectric Properties, and Control of Their Conductivity Typevia Impurity Doping Using First-Principles Calculations

Kimimaru Kajihara (21253790), Takamitsu Ishiyama (21253793), Yoichiro Koda (3903685), Masami Mesuda (12700448), Syuta Honda (21253796), Kaoru Toko (18720767), Takashi Suemasu (7833641)   +6 more
openalex   +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

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