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Items: 1 to 20 of 99

1.

Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study.

Guo L, Safi ZS, Kaya S, Shi W, Tüzün B, Altunay N, Kaya C.

Front Chem. 2018 May 7;6:155. doi: 10.3389/fchem.2018.00155. eCollection 2018.

2.

Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation.

Guo L, Kaya S, Obot IB, Zheng X, Qiang Y.

J Colloid Interface Sci. 2017 Nov 15;506:478-485. doi: 10.1016/j.jcis.2017.07.082. Epub 2017 Jul 22.

PMID:
28755643
3.

DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors.

Wang H, Wang X, Wang H, Wang L, Liu A.

J Mol Model. 2007 Jan;13(1):147-53. Epub 2006 Sep 7.

PMID:
16957919
4.

DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe4 cluster.

Dao DQ, Hieu TD, Le Minh Pham T, Tuan D, Nam PC, Obot IB.

J Mol Model. 2017 Aug 11;23(9):260. doi: 10.1007/s00894-017-3432-7.

PMID:
28801757
5.

An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors.

Aboelnga MM, Awad MK, Gauld JW, Mustafa MR.

J Mol Model. 2014 Sep;20(9):2422. doi: 10.1007/s00894-014-2422-2. Epub 2014 Aug 28.

PMID:
25164372
6.

Understanding the Inhibition of Mild Steel Corrosion by Dianiline Schiff Bases: a DFT Investigation.

Hachani SE, Necira Z, Mazouzi DE, Nebbache N.

Acta Chim Slov. 2018 Mar;65(1):183-190.

PMID:
29562096
7.

Geometric description and electronic properties of the principal photosynthetic pigments of higher plants: a DFT study.

Torres-Rivas F, Flores-Hidalgo MA, Glossman-Mitnik D, Barraza-Jimenez D.

J Mol Model. 2015 Oct;21(10):256. doi: 10.1007/s00894-015-2796-9. Epub 2015 Sep 14.

PMID:
26369916
8.

Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors.

Dehdab M, Shahraki M, Habibi-Khorassani SM.

Amino Acids. 2016 Jan;48(1):291-306. doi: 10.1007/s00726-015-2090-2. Epub 2015 Sep 7.

PMID:
26347374
9.

Towards a better comprehension of interactions in the crystalline N-acetylbenzylamine and its sulphur analogue N-benzyl-ethanethioamide. IR, Raman, DFT studies and Hirshfeld surfaces analysis.

Śmiszek-Lindert WE, Chełmecka E, Lindert O, Dudzińska A, Kaczmarczyk-Sedlak I.

Spectrochim Acta A Mol Biomol Spectrosc. 2018 Aug 5;201:328-338. doi: 10.1016/j.saa.2018.05.021. Epub 2018 May 8.

PMID:
29763826
10.

Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals.

Frau J, Glossman-Mitnik D.

Front Chem. 2017 Mar 16;5:16. doi: 10.3389/fchem.2017.00016. eCollection 2017.

11.

Anti-tubercular drug development: computational strategies to identify potential compounds.

Rajkhowa S, Jha AN, Deka RC.

J Mol Graph Model. 2015 Nov;62:56-68. doi: 10.1016/j.jmgm.2015.09.007. Epub 2015 Sep 8.

PMID:
26386453
12.
13.

Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach.

Saha SK, Dutta A, Ghosh P, Sukul D, Banerjee P.

Phys Chem Chem Phys. 2016 Jul 21;18(27):17898-911. doi: 10.1039/c6cp01993e. Epub 2016 Jun 17.

PMID:
27315235
14.

Porphyrins as Corrosion Inhibitors for N80 Steel in 3.5% NaCl Solution: Electrochemical, Quantum Chemical, QSAR and Monte Carlo Simulations Studies.

Singh A, Lin Y, Quraishi MA, Olasunkanmi LO, Fayemi OE, Sasikumar Y, Ramaganthan B, Bahadur I, Obot IB, Adekunle AS, Kabanda MM, Ebenso EE.

Molecules. 2015 Aug 18;20(8):15122-46. doi: 10.3390/molecules200815122.

15.

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.

Saravanan S, Balachandran V.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Sep 15;130:604-20. doi: 10.1016/j.saa.2014.04.058. Epub 2014 Apr 20.

PMID:
24813291
16.

Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness.

Franco-Pérez M, Polanco-Ramírez CA, Gázquez JL, Ayers PW.

J Mol Model. 2018 Sep 20;24(10):285. doi: 10.1007/s00894-018-3823-4.

PMID:
30238252
17.

Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors.

Morales-Bayuelo A, Matute RA, Caballero J.

J Mol Model. 2015 Jun;21(6):156. doi: 10.1007/s00894-015-2690-5. Epub 2015 May 28.

PMID:
26016942
18.

Electrochemical and quantum chemical studies of N,N'-bis(4-hydroxybenzaldehyde)-2,2-dimethylpropandiimine Schiff base as corrosion inhibitor for low carbon steel in HCl solution.

Jafari H, Danaee I, Eskandari H, Rashvandavei M.

J Environ Sci Health A Tox Hazard Subst Environ Eng. 2013;48(13):1628-41. doi: 10.1080/10934529.2013.815094.

PMID:
23947700
19.
20.

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