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.
126 related articles for article (PubMed ID: 36805343)
1. Ab initio study of the adsorption of SO Camarillo-Salazar E; Garcia-Diaz R; Romero de la Cruz MT; Avila-Alvarado Y; Fernandez-Escamilla HN; Guerrero-Sanchez J; Hernández Cocoletzi G J Mol Model; 2023 Feb; 29(3):72. PubMed ID: 36805343 [TBL] [Abstract][Full Text] [Related]
3. Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO Louis H; Chukwuemeka K; Agwamba EC; Abdullah HY; Pembere AMS J Mol Graph Model; 2023 Nov; 124():108551. PubMed ID: 37399776 [TBL] [Abstract][Full Text] [Related]
4. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory. Göltl F; Grüneis A; Bučko T; Hafner J J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253 [TBL] [Abstract][Full Text] [Related]
6. Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces. Herron JA; Morikawa Y; Mavrikakis M Proc Natl Acad Sci U S A; 2016 Aug; 113(34):E4937-45. PubMed ID: 27503889 [TBL] [Abstract][Full Text] [Related]
7. First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals. Shepard S; Smeu M J Chem Phys; 2019 Apr; 150(15):154702. PubMed ID: 31005078 [TBL] [Abstract][Full Text] [Related]
8. Copper monatomic wire supported on graphene nanoribbons as an electrocatalyst for nitric oxide reduction: pre-adsorption mechanism of reactant. Yang L; Fan J; Zhu W J Mol Model; 2023 Nov; 29(12):384. PubMed ID: 37999803 [TBL] [Abstract][Full Text] [Related]
9. Decomposition of SO Liu L; Zhang C; Wang W; Li G; Zhu B Molecules; 2023 Sep; 28(18):. PubMed ID: 37764515 [TBL] [Abstract][Full Text] [Related]
10. Van der Waals density functional study of formic acid adsorption and decomposition on Cu(111). Putra SEM; Muttaqien F; Hamamoto Y; Inagaki K; Hamada I; Morikawa Y J Chem Phys; 2019 Apr; 150(15):154707. PubMed ID: 31005107 [TBL] [Abstract][Full Text] [Related]
11. CO to formaldehyde transformation study on pristine and Au-modified BaTiO Comparán-Padilla VE; Romero-de la Cruz MT; García-Díaz R; Pérez-Camacho O J Mol Model; 2023 Aug; 29(9):285. PubMed ID: 37608185 [TBL] [Abstract][Full Text] [Related]
12. Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation. Mohammadzaheri M; Jamehbozorgi S; Ganji MD; Rezvani M; Javanshir Z Phys Chem Chem Phys; 2023 Aug; 25(32):21492-21508. PubMed ID: 37540109 [TBL] [Abstract][Full Text] [Related]
13. Thymine adsorption on two-dimensional boron nitride structures: first-principles studies. Castro-Medina J; García-Toral D; López-Fuentes M; Sánchez-Castillo A; Torres-Morales S; de la Garza LM; Cocoletzi GH J Mol Model; 2017 Apr; 23(4):109. PubMed ID: 28285442 [TBL] [Abstract][Full Text] [Related]
14. Promoting effect of tungsten carbide on the catalytic activity of Cu for CO Koverga AA; Flórez E; Dorkis L; Rodriguez JA Phys Chem Chem Phys; 2020 Jun; 22(24):13666-13679. PubMed ID: 32520058 [TBL] [Abstract][Full Text] [Related]
15. An assessment of density functionals for predicting CO Lee JH; Hyldgaard P; Neaton JB J Chem Phys; 2022 Apr; 156(15):154113. PubMed ID: 35459296 [TBL] [Abstract][Full Text] [Related]
16. Adsorption of SF Chen D; Zhang X; Tang J; Cui H; Pi S; Cui Z ACS Omega; 2018 Dec; 3(12):18739-18752. PubMed ID: 31458439 [TBL] [Abstract][Full Text] [Related]
17. Defected and Functionalized Germanene-based Nanosensors under Sulfur Comprising Gas Exposure. Hussain T; Kaewmaraya T; Chakraborty S; Vovusha H; Amornkitbamrung V; Ahuja R ACS Sens; 2018 Apr; 3(4):867-874. PubMed ID: 29582648 [TBL] [Abstract][Full Text] [Related]
18. Ab initio studies on the structure of and atomic interactions in cellulose III(I) crystals. Ishikawa T; Hayakawa D; Miyamoto H; Ozawa M; Ozawa T; Ueda K Carbohydr Res; 2015 Nov; 417():72-7. PubMed ID: 26432610 [TBL] [Abstract][Full Text] [Related]
19. Xe Adsorption on Noble Metal Clusters: A Density Functional Theory Investigation. Monpezat A; Aupiais J; Siberchicot B ACS Omega; 2021 Nov; 6(47):31513-31519. PubMed ID: 34869977 [TBL] [Abstract][Full Text] [Related]
20. Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF Chen D; Zhang X; Tang J; Cui Z; Cui H J Hazard Mater; 2019 Feb; 363():346-357. PubMed ID: 30321839 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]