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. Depicted simulation model for removal of second-generation antipsychotic drugs adsorbed on Zn-MOF: adsorption locator assessment. Issa AA; Kamel MD; El-Sayed DS J Mol Model; 2024 Mar; 30(4):106. PubMed ID: 38491151 [TBL] [Abstract][Full Text] [Related]
3. 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]
4. Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be Chen Y; Liu G; Wei L; Zhao J; Zhang G J Mol Model; 2024 Apr; 30(5):129. PubMed ID: 38598099 [TBL] [Abstract][Full Text] [Related]
5. 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]
6. Structural and Electronic Properties of Bulk ZnX (X = O, S, Se, Te), ZnF Flores EM; Moreira ML; Piotrowski MJ J Phys Chem A; 2020 May; 124(19):3778-3785. PubMed ID: 32329619 [TBL] [Abstract][Full Text] [Related]
7. 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]
8. 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]
9. 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]
10. 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]
11. 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]
12. Theoretical study of adsorption of gas (CO, CO Zhao D; Wen Y; Li Z; Cui Y; Zhao Y; Lu TF; He M; Song B; Zhang Z J Mol Model; 2024 Sep; 30(10):322. PubMed ID: 39225909 [TBL] [Abstract][Full Text] [Related]
13. 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]
14. 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]
15. Strain-induced effects on the optoelectronic properties of ZrSe Wei X; Yang L; Sun S; Zhao Y; Liu H J Mol Model; 2023 Dec; 30(1):3. PubMed ID: 38082191 [TBL] [Abstract][Full Text] [Related]
16. Effect of strain on the electronic structure and optical properties of Cr-doped monolayer MoS Wei R; Liu G; Gao X; He J; Zhao J; Chen Y; Zhang G J Mol Model; 2023 Oct; 29(11):331. PubMed ID: 37787828 [TBL] [Abstract][Full Text] [Related]
17. Bending deformation modulation of the optoelectronic properties of molybdenum ditelluride doped with nonmetallic atoms X (X = B, C, N, O): a first-principles study. Dai Y; Liu G; He J; Yang Z; Zhang G J Mol Model; 2024 Mar; 30(4):94. PubMed ID: 38443609 [TBL] [Abstract][Full Text] [Related]
18. 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]
19. Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs. Bouzineb Y; Fitri A; Benjelloun AT; Benzakour M; Mcharfi M; Bouachrine M J Mol Model; 2023 Nov; 29(12):365. PubMed ID: 37946060 [TBL] [Abstract][Full Text] [Related]
20. On the structural, electronic, and optical properties of L-histidine crystal: a DFT study. Pereira FAR; Macedo-Filho A; Silva AM; Frazão NF; Sarmento RG; Lima KAL; Melo JJS; Pereira Junior ML; Ribeiro Junior LA; Freire VN J Mol Model; 2023 Jun; 29(7):205. PubMed ID: 37294345 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]