163 related articles for article (PubMed ID: 37670084)
1. Hydrogen production and storage through adsorption and dissociation of H
Aleem A; Perveen F
J Mol Model; 2023 Sep; 29(10):305. PubMed ID: 37670084
[TBL] [Abstract][Full Text] [Related]
2. Density functional investigation of hydrogen gas adsorption on Fe-doped pristine and Stone-Wales defected single-walled carbon nanotubes.
Tabtimsai C; Keawwangchai S; Nunthaboot N; Ruangpornvisuti V; Wanno B
J Mol Model; 2012 Aug; 18(8):3941-9. PubMed ID: 22431225
[TBL] [Abstract][Full Text] [Related]
3. Electronic properties and gas adsorption behaviour of pristine, silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study.
Azam MA; Alias FM; Tack LW; Seman RNAR; Taib MFM
J Mol Graph Model; 2017 Aug; 75():85-93. PubMed ID: 28531817
[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]
5. The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation.
Ali S; Fu Liu T; Lian Z; Li B; Sheng Su D
Phys Chem Chem Phys; 2017 Aug; 19(33):22344-22354. PubMed ID: 28805223
[TBL] [Abstract][Full Text] [Related]
6. A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations.
Manda T; Barasa GO; Louis H; Irfan A; Agumba JO; Lugasi SO; Pembere AMS
J Mol Model; 2024 Jan; 30(2):43. PubMed ID: 38236500
[TBL] [Abstract][Full Text] [Related]
7. Examining O[Formula: see text] adsorption on pristine and defective popgraphene sheets: A DFT study.
Martins DAF; Lima KA; Monteiro FF; Pereira ML; Ribeiro LA; Macedo-Filho A
J Mol Model; 2023 Sep; 29(10):328. PubMed ID: 37773299
[TBL] [Abstract][Full Text] [Related]
8. On the CO[Formula: see text] adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study.
Santos EJA; Giozza WF; de Souza Júnior RT; Nepomuceno Cavalcante NJ; Ribeiro Júnior LA; Lopes Lima KA
J Mol Model; 2023 Sep; 29(10):327. PubMed ID: 37773546
[TBL] [Abstract][Full Text] [Related]
9. Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials.
Tabtimsai C; Rakrai W; Phalinyot S; Wanno B
J Mol Model; 2020 Jun; 26(7):186. PubMed ID: 32607821
[TBL] [Abstract][Full Text] [Related]
10. Quantum mechanical modeling of interstellar molecules on cosmic dusts: H
Li F; Quan D; Zhang X; Li X; Esimbek J
Front Chem; 2022; 10():1040703. PubMed ID: 36438871
[TBL] [Abstract][Full Text] [Related]
11. Exploration of electronic and vibrational properties of sulfanilic acid through periodic and non-periodic DFT calculations.
Slimani Y; Boukaoud A; Chiba Y; Sebbar D; Ammar MA; Ayad A
J Mol Model; 2024 Apr; 30(5):121. PubMed ID: 38570393
[TBL] [Abstract][Full Text] [Related]
12. Adsorption of chlorophenols from aqueous solutions by pristine and surface functionalized single-walled carbon nanotubes.
Ding H; Li X; Wang J; Zhang X; Chen C
J Environ Sci (China); 2016 May; 43():187-198. PubMed ID: 27155424
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. Hydrogen adsorption on Ce/SWCNT systems: a DFT study.
Zhang ZW; Zheng WT; Jiang Q
Phys Chem Chem Phys; 2011 May; 13(20):9483-9. PubMed ID: 21487603
[TBL] [Abstract][Full Text] [Related]
15. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers.
Kanai Y; Wang X; Selloni A; Car R
J Chem Phys; 2006 Dec; 125(23):234104. PubMed ID: 17190544
[TBL] [Abstract][Full Text] [Related]
16. Hydrogen storage efficiency of Fe doped carbon nanotubes: molecular simulation study.
Baghai B; Ketabi S
RSC Adv; 2024 Mar; 14(14):9763-9780. PubMed ID: 38525065
[TBL] [Abstract][Full Text] [Related]
17. Light metal decorated graphdiyne nanosheets for reversible hydrogen storage.
Panigrahi P; Dhinakaran AK; Naqvi SR; Gollu SR; Ahuja R; Hussain T
Nanotechnology; 2018 Aug; 29(35):355401. PubMed ID: 29808826
[TBL] [Abstract][Full Text] [Related]
18. Modeling the interaction between anti-cancer drug penicillamine and pristine and functionalized carbon nanotubes for medical applications: density functional theory investigation and a molecular dynamics simulation.
Shaki H; Raissi H; Mollania F; Hashemzadeh H
J Biomol Struct Dyn; 2020 Mar; 38(5):1322-1334. PubMed ID: 31002028
[TBL] [Abstract][Full Text] [Related]
19. Pt-, Rh-, Ru-, and Cu-Single-Wall Carbon Nanotubes Are Exceptional Candidates for Design of Anti-Viral Surfaces: A Theoretical Study.
Aasi A; Aghaei SM; Moore MD; Panchapakesan B
Int J Mol Sci; 2020 Jul; 21(15):. PubMed ID: 32717853
[TBL] [Abstract][Full Text] [Related]
20. Probing interaction of atherogenic lysophosphatidylcholine with functionalized graphene nanosheets: theoretical modelling and experimental validation.
Panigrahi AR; Yadav P; Beura SK; Singh J; Dastider SG; Singh SK; Mondal K
J Mol Model; 2023 Sep; 29(10):310. PubMed ID: 37688762
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]