These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
2. One Decade of Computational Studies on Single-Atom Alloys: Is Réocreux R; Stamatakis M Acc Chem Res; 2022 Jan; 55(1):87-97. PubMed ID: 34904820 [TBL] [Abstract][Full Text] [Related]
3. Accelerated kinetic Monte Carlo: A case study; vacancy and dumbbell interstitial diffusion traps in concentrated solid solution alloys. Ferasat K; Osetsky YN; Barashev AV; Zhang Y; Yao Z; Béland LK J Chem Phys; 2020 Aug; 153(7):074109. PubMed ID: 32828101 [TBL] [Abstract][Full Text] [Related]
4. Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics. Garza RB; Lee J; Nguyen MH; Garmon A; Perez D; Li M; Yang JC; Henkelman G; Saidi WA J Chem Theory Comput; 2022 Jul; 18(7):4447-4455. PubMed ID: 35671511 [TBL] [Abstract][Full Text] [Related]
5. A first-principles model for anomalous segregation in dilute ternary tungsten-rhenium-vacancy alloys. Wróbel JS; Nguyen-Manh D; Kurzydłowski KJ; Dudarev SL J Phys Condens Matter; 2017 Apr; 29(14):145403. PubMed ID: 28177296 [TBL] [Abstract][Full Text] [Related]
6. Self-learning kinetic Monte Carlo simulations of diffusion in ferromagnetic α-Fe-Si alloys. Nandipati G; Jiang X; Vemuri RS; Mathaudhu S; Rohatgi A J Phys Condens Matter; 2018 Jan; 30(3):035903. PubMed ID: 29091585 [TBL] [Abstract][Full Text] [Related]
8. Structure and Migration Mechanisms of Small Vacancy Clusters in Cu: A Combined EAM and DFT Study. Fotopoulos V; Mora-Fonz D; Kleinbichler M; Bodlos R; Kozeschnik E; Romaner L; Shluger AL Nanomaterials (Basel); 2023 Apr; 13(9):. PubMed ID: 37177009 [TBL] [Abstract][Full Text] [Related]
9. Energetics and interdiffusion at the Cu/Ru(0001) interface: density functional calculations. Shin J; Vita A; Windu S; Choi JH; Lee SC; Lee JG J Nanosci Nanotechnol; 2011 Jul; 11(7):6589-93. PubMed ID: 22121762 [TBL] [Abstract][Full Text] [Related]
10. Design and screening of bimetallic catalysts for nitric oxide reduction by CO: a study of kinetic Monte Carlo simulation based on first-principles calculations. Wang C; Li R; Guo W Phys Chem Chem Phys; 2024 Sep; 26(36):23754-23765. PubMed ID: 39229742 [TBL] [Abstract][Full Text] [Related]
11. Real-time ab initio KMC simulation of the self-assembly and sintering of bimetallic epitaxial nanoclusters: Au + Ag on Ag(100). Han Y; Liu DJ; Evans JW Nano Lett; 2014 Aug; 14(8):4646-52. PubMed ID: 24959695 [TBL] [Abstract][Full Text] [Related]
12. Water adsorption on bimetallic PtRu/Pt(111) surface alloys. Fischer JM; Mahlberg D; Roman T; Groß A Proc Math Phys Eng Sci; 2016 Oct; 472(2194):20160618. PubMed ID: 27843411 [TBL] [Abstract][Full Text] [Related]
13. Dynamic Surface Reconstruction of Single-Atom Bimetallic Alloy under Liu X; Ao C; Shen X; Wang L; Wang S; Cao L; Zhang W; Dong J; Bao J; Ding T; Zhang L; Yao T Nano Lett; 2020 Nov; 20(11):8319-8325. PubMed ID: 33090809 [TBL] [Abstract][Full Text] [Related]
14. Catalytic activity of Pd-doped Cu nanoparticles for hydrogenation as a single-atom-alloy catalyst. Cao X; Fu Q; Luo Y Phys Chem Chem Phys; 2014 May; 16(18):8367-75. PubMed ID: 24658397 [TBL] [Abstract][Full Text] [Related]
15. Toward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS Rawal TB; Le D; Hooshmand Z; Rahman TS J Chem Phys; 2021 May; 154(17):174701. PubMed ID: 34241077 [TBL] [Abstract][Full Text] [Related]
16. First-principles modeling of the highly dynamical surface structure of a MoS Wang PY; Chen BA; Lee YC; Chiu CC Phys Chem Chem Phys; 2022 Oct; 24(39):24166-24172. PubMed ID: 36168839 [TBL] [Abstract][Full Text] [Related]
17. A kinetic Monte Carlo study of Pt on Au(111) with applications to bimetallic catalysis. Zoontjens P; Grochola G; Snook IK; Russo SP J Phys Condens Matter; 2011 Jan; 23(1):015302. PubMed ID: 21406822 [TBL] [Abstract][Full Text] [Related]
19. A comparative study on the linear scaling relations for the diffusion of S-vacancies on MoS Wang PY; Yeh CC; Chiu MJ; Chiu CC Phys Chem Chem Phys; 2024 Feb; 26(6):5070-5080. PubMed ID: 38258806 [TBL] [Abstract][Full Text] [Related]
20. First principles insights into the relative stability, electronic and catalytic properties of core-shell, Janus and mixed structural patterns for bimetallic Pd-X nano-alloys (X = Co, Ni, Cu, Rh, Ag, Ir, Pt, Au). Datta S; Ghosh A; Saha-Dasgupta T Phys Chem Chem Phys; 2023 Feb; 25(6):4667-4679. PubMed ID: 36723207 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]