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.
3. Electronic band structure and density of state modulation of amphetamine and ABW type-zeolite adsorption system: DFT-CASTEP analysis. El-Sayed DS J Mol Model; 2023 Mar; 29(4):96. PubMed ID: 36912996 [TBL] [Abstract][Full Text] [Related]
4. First-principle study of shear deformation effect on Mg adsorption by monolayer SnS Ma M; Liu G; Ran W; Su D; Yang Z; Zhang G J Mol Model; 2023 Nov; 29(12):390. PubMed ID: 38032390 [TBL] [Abstract][Full Text] [Related]
5. First principle study of the effect of doping on the optoelectronic properties of Cr-adsorbed MoS Wei R; Liu G; Su D; Ma M; Mu Y; Yang Z; Zhang G J Mol Model; 2024 Feb; 30(3):63. PubMed ID: 38326569 [TBL] [Abstract][Full Text] [Related]
6. Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication. Issa AA; Ibraheem HH; El-Sayed DS J Mol Model; 2023 Dec; 30(1):14. PubMed ID: 38148383 [TBL] [Abstract][Full Text] [Related]
7. The effect of strain effect on WS Zhu X; Yang Q; Zhao Y; Sheng X; Zhang L J Mol Model; 2024 Aug; 30(9):313. PubMed ID: 39162905 [TBL] [Abstract][Full Text] [Related]
8. First-principles study of the effects of doping B, N, and O on the photoelectric properties of Cr adsorbed GaS. Yang X; Liu G; He J; Wei R; Ma M; Xu J; Zhao B; Ru Y; Yang Z; Zhang G J Mol Model; 2024 Feb; 30(3):75. PubMed ID: 38376546 [TBL] [Abstract][Full Text] [Related]
9. 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]
10. Effect of shear strain on the electronic and optical properties of Al-doped stanane. Zhao J; Liu G; Wei L; Jiao G; Chen Y; Zhang G J Mol Model; 2023 Dec; 30(1):2. PubMed ID: 38060064 [TBL] [Abstract][Full Text] [Related]
11. 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]
12. DFT study of SF Yan Y; Zeng F; Wang L; Wang X; Zhu K; Yao Q; Tang J J Mol Model; 2023 Oct; 29(11):350. PubMed ID: 37880557 [TBL] [Abstract][Full Text] [Related]
13. Investigating the potential of monocyclic B Niamat Y; Yaqoob J; Khan MU; Hussain R; Gilani MA; Hassan AU; Ahamad T J Mol Model; 2024 Jul; 30(8):245. PubMed ID: 38960925 [TBL] [Abstract][Full Text] [Related]
14. A theoretical study of structural and electronic properties of pentacene/Al(100) interface. Saranya G; Nair S; Natarajan V; Kolandaivel P; Senthilkumar K J Mol Graph Model; 2012 Sep; 38():334-41. PubMed ID: 23085172 [TBL] [Abstract][Full Text] [Related]
15. Synthesis of a 2D copper(II)-carboxylate framework having ultrafast adsorption of organic dyes. Raza H; Yildiz I; Yasmeen F; Munawar KS; Ashfaq M; Abbas M; Ahmed M; Younus HA; Zhang S; Ahmad N J Colloid Interface Sci; 2021 Nov; 602():43-54. PubMed ID: 34118604 [TBL] [Abstract][Full Text] [Related]
16. Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis. Roufieda Guerroudj A; Ullah Mughal E; Naeem N; Sadiq A; Al-Fahemi JH; Asghar BH; Boukabcha N; Chouaih A; Ahmed SA Spectrochim Acta A Mol Biomol Spectrosc; 2024 May; 313():124093. PubMed ID: 38428162 [TBL] [Abstract][Full Text] [Related]
17. Molecular simulation for gas adsorption at NiO (100) surface. Wang B; Nisar J; Ahuja R ACS Appl Mater Interfaces; 2012 Oct; 4(10):5691-7. PubMed ID: 23027802 [TBL] [Abstract][Full Text] [Related]
18. Simulation study of the effect of OGs on the adsorption of formaldehyde on modified activated carbon. Hu F; Zhu R J Mol Model; 2024 Jan; 30(2):44. PubMed ID: 38240929 [TBL] [Abstract][Full Text] [Related]
19. The investigation of methane storage at the Ni-MOF-74 material: a periodic DFT calculation. Yeh CH; Khan AH; Miyazaki T; Jiang JC Phys Chem Chem Phys; 2021 Jun; 23(21):12270-12279. PubMed ID: 34013930 [TBL] [Abstract][Full Text] [Related]
20. Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory. Bolívar-Pineda LM; Mendoza-Domínguez CU; Basiuk VA J Mol Model; 2023 Apr; 29(5):158. PubMed ID: 37099146 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]