140 related articles for article (PubMed ID: 37048928)
1. Accelerating Density Functional Calculation of Adatom Adsorption on Graphene via Machine Learning.
Qu N; Chen M; Liao M; Cheng Y; Lai Z; Zhou F; Zhu J; Liu Y; Zhang L
Materials (Basel); 2023 Mar; 16(7):. PubMed ID: 37048928
[TBL] [Abstract][Full Text] [Related]
2. A Study of the Adsorption Properties of Individual Atoms on the Graphene Surface: Density Functional Theory Calculations Assisted by Machine Learning Techniques.
Huang J; Chen M; Xue J; Li M; Cheng Y; Lai Z; Hu J; Zhou F; Qu N; Liu Y; Zhu J
Materials (Basel); 2024 Mar; 17(6):. PubMed ID: 38541582
[TBL] [Abstract][Full Text] [Related]
3. First-principles, machine learning and symbolic regression modelling for organic molecule adsorption on two-dimensional CaO surface.
Hu W; Zhang L
J Mol Graph Model; 2023 Nov; 124():108530. PubMed ID: 37321063
[TBL] [Abstract][Full Text] [Related]
4. Density functional calculation of transition metal adatom adsorption on graphene.
Mao Y; Yuan J; Zhong J
J Phys Condens Matter; 2008 Mar; 20(11):115209. PubMed ID: 21694226
[TBL] [Abstract][Full Text] [Related]
5. Insight into the Electronic Properties of Semiconductor Heterostructure Based on Machine Learning and First-Principles.
Yuan Y; Ren J; Xue H; Li J; Tang F; La P; Lu X
ACS Appl Mater Interfaces; 2023 Mar; 15(9):12462-12472. PubMed ID: 36827435
[TBL] [Abstract][Full Text] [Related]
6. Comprehensive Study of Lithium Adsorption and Diffusion on Janus Mo/WXY (X, Y = S, Se, Te) Using First-Principles and Machine Learning Approaches.
Chaney G; Ibrahim A; Ersan F; Çakır D; Ataca C
ACS Appl Mater Interfaces; 2021 Aug; 13(30):36388-36406. PubMed ID: 34304560
[TBL] [Abstract][Full Text] [Related]
7. A DFT investigation of lithium adsorption on graphenes as a potential anode material in lithium-ion batteries.
De Souza LA; Monteiro de Castro G; Marques LF; Belchior JC
J Mol Graph Model; 2021 Nov; 108():107998. PubMed ID: 34371459
[TBL] [Abstract][Full Text] [Related]
8. Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation.
Kamel M; Raissi H; Hashemzadeh H; Mohammadifard K
Amino Acids; 2020 Oct; 52(10):1465-1478. PubMed ID: 33098474
[TBL] [Abstract][Full Text] [Related]
9. Computational DFT study of magnetite/graphene oxide nanoadsorbent: Interfacial chemical behavior and remediation performance of heavy metal hydrates from aqueous system.
El-Fawal EM; Saad L; Moustafa YM
Water Environ Res; 2020 Sep; 92(9):1293-1305. PubMed ID: 32159903
[TBL] [Abstract][Full Text] [Related]
10. Thermodynamics and kinetics of an oxygen adatom on pristine and functionalized graphene: insight gained into their anticorrosion properties.
Li Q; Zheng S; Pu J; Sun J; Huang LF; Wang L; Xue Q
Phys Chem Chem Phys; 2019 Jun; 21(23):12121-12129. PubMed ID: 30950468
[TBL] [Abstract][Full Text] [Related]
11. Origin of the moiré superlattice scale lateral force modulation of graphene on a transition metal substrate.
Gao L; Chen X; Ma Y; Yan Y; Ma T; Su Y; Qiao L
Nanoscale; 2018 Jun; 10(22):10576-10583. PubMed ID: 29808195
[TBL] [Abstract][Full Text] [Related]
12. Geometric stability, electronic structure, and intercalation mechanism of Co adatom anchors on graphene sheets.
Tang Y; Chen W; Li C; Li W; Dai X
J Phys Condens Matter; 2015 Jul; 27(25):255009. PubMed ID: 26057893
[TBL] [Abstract][Full Text] [Related]
13. Recent advances in density functional theory approach for optoelectronics properties of graphene.
Olatomiwa AL; Adam T; Edet CO; Adewale AA; Chik A; Mohammed M; Gopinath SCB; Hashim U
Heliyon; 2023 Mar; 9(3):e14279. PubMed ID: 36950613
[TBL] [Abstract][Full Text] [Related]
14. Metal (Li, Al, Ca and Ti) absorbed graphene with defects for hydrogen storage: first-principles calculations.
Park HL; Chung YC
J Nanosci Nanotechnol; 2011 Dec; 11(12):10624-8. PubMed ID: 22408961
[TBL] [Abstract][Full Text] [Related]
15. Band gap and magnetic engineering of penta-graphene
Chen J; Cui H; Wang P; Zheng Y; Wang D; Chen H; Yuan H
Phys Chem Chem Phys; 2020 Nov; 22(45):26155-26166. PubMed ID: 33185209
[TBL] [Abstract][Full Text] [Related]
16. Multiscale Simulation of the Interaction and Adsorption of Ions on a Hydrophobic Graphene Surface.
Chen L; Guo Y; Xu Z; Yang X
Chemphyschem; 2018 Nov; 19(21):2954-2960. PubMed ID: 30142233
[TBL] [Abstract][Full Text] [Related]
17. DFT calculations of the synergistic effect of λ-MnO
Zhang H; Du X; Ding S; Wang Q; Chang L; Ma X; Hao X; Pen C
Phys Chem Chem Phys; 2019 Apr; 21(15):8133-8140. PubMed ID: 30932117
[TBL] [Abstract][Full Text] [Related]
18. Machine Learning for Shape Memory Graphene Nanoribbons and Applications in Biomedical Engineering.
León C; Melnik R
Bioengineering (Basel); 2022 Feb; 9(3):. PubMed ID: 35324779
[TBL] [Abstract][Full Text] [Related]
19. Adsorption Characteristics of Gas Molecules Adsorbed on Graphene Doped with Mn: A First Principle Study.
Xie T; Wang P; Tian C; Zhao G; Jia J; He C; Zhao C; Wu H
Molecules; 2022 Apr; 27(7):. PubMed ID: 35408715
[TBL] [Abstract][Full Text] [Related]
20. Machine learned features from density of states for accurate adsorption energy prediction.
Fung V; Hu G; Ganesh P; Sumpter BG
Nat Commun; 2021 Jan; 12(1):88. PubMed ID: 33398014
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
