Esrafili MD - Search Results

1

Hollow nano-CaCO3's VOC sensing properties: A DFT calculation and experimental assessments.

Bayram A, Farzaneh A, Esrafili MD, Okur S, Ozdemir E. Bayram A, et al. Among authors: esrafili md. Chemosphere. 2023 Feb;313:137334. doi: 10.1016/j.chemosphere.2022.137334. Epub 2022 Nov 23. Chemosphere. 2023. PMID: 36427584

2

An ab initio study on the concerted interaction between chalcogen and pnicogen bonds.

Asiabar BM, Esrafili MD, Mohammadian-Sabet F, Sobhi HR, Javaheri M. Asiabar BM, et al. Among authors: esrafili md. J Mol Model. 2014 Dec;20(12):2545. doi: 10.1007/s00894-014-2545-5. Epub 2014 Dec 11. J Mol Model. 2014. PMID: 25503702

3

Synergic effects between boron and nitrogen atoms in BN-codoped C_59-n BN _n fullerenes (n = 1-3) for metal-free reduction of greenhouse N₂O gas.

Esrafili MD, Khan AA, Mousavian P. Esrafili MD, et al. RSC Adv. 2021 Jun 28;11(37):22598-22610. doi: 10.1039/d1ra04046d. eCollection 2021 Jun 25. RSC Adv. 2021. PMID: 35480474 Free PMC article.

4

Influence of N-H...O and O-H...O hydrogen bonds on the (17)O, (15)N and (13)C chemical shielding tensors in crystalline acetaminophen: a density functional theory study.

Esrafili MD, Behzadi H, Hadipour NL. Esrafili MD, et al. Biophys Chem. 2007 Jun;128(1):38-45. doi: 10.1016/j.bpc.2007.03.002. Epub 2007 Mar 12. Biophys Chem. 2007. PMID: 17418477

5

Density functional theory investigation of hydrogen bonding effects on the oxygen, nitrogen and hydrogen electric field gradient and chemical shielding tensors of anhydrous chitosan crystalline structure.

Esrafili MD, Elmi F, Hadipour NL. Esrafili MD, et al. J Phys Chem A. 2007 Feb 8;111(5):963-70. doi: 10.1021/jp066761r. J Phys Chem A. 2007. PMID: 17266238

6

Catalytic hydrogenation of CO₂ over Pt- and Ni-doped graphene: A comparative DFT study.

Esrafili MD, Sharifi F, Dinparast L. Esrafili MD, et al. J Mol Graph Model. 2017 Oct;77:143-152. doi: 10.1016/j.jmgm.2017.08.016. Epub 2017 Aug 31. J Mol Graph Model. 2017. PMID: 28858642

7

The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study.

Esrafili MD, Dinparast L. Esrafili MD, et al. J Mol Graph Model. 2018 Mar;80:25-31. doi: 10.1016/j.jmgm.2017.12.025. Epub 2018 Jan 2. J Mol Graph Model. 2018. PMID: 29306744

8

Adsorptive mercaptan removal of liquid phase using nanoporous graphene: Equilibrium, kinetic study and DFT calculations.

Meshkat SS, Tavakoli O, Rashidi A, Esrafili MD. Meshkat SS, et al. Among authors: esrafili md. Ecotoxicol Environ Saf. 2018 Dec 15;165:533-539. doi: 10.1016/j.ecoenv.2018.08.110. Epub 2018 Sep 14. Ecotoxicol Environ Saf. 2018. PMID: 30223166

9

A comparative DFT study on single-atom catalysis of CO oxidation over Al- and P-embedded hexagonal boron-nitride nanosheets.

Esrafili MD, Asadollahi S. Esrafili MD, et al. J Mol Graph Model. 2018 Oct;85:323-330. doi: 10.1016/j.jmgm.2018.09.012. Epub 2018 Sep 25. J Mol Graph Model. 2018. PMID: 30286393

10

Efficient DBT removal from diesel oil by CVD synthesized N-doped graphene as a nanoadsorbent: Equilibrium, kinetic and DFT study.

Meshkat SS, Rashidi A, Dastgerdi ZH, Esrafili MD. Meshkat SS, et al. Among authors: esrafili md. Ecotoxicol Environ Saf. 2019 May 15;172:89-96. doi: 10.1016/j.ecoenv.2019.01.042. Epub 2019 Jan 23. Ecotoxicol Environ Saf. 2019. PMID: 30684756

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