Caetano EWS - Search Results

1

Vibrational Properties of Bulk Boric Acid 2A and 3T Polymorphs and Their Two-Dimensional Layers: Measurements and Density Functional Theory Calculations.

Bezerra da Silva M, Santos RCR, Freire PTC, Caetano EWS, Freire VN. Bezerra da Silva M, et al. Among authors: caetano ews. J Phys Chem A. 2018 Feb 8;122(5):1312-1325. doi: 10.1021/acs.jpca.7b10083. Epub 2018 Jan 30. J Phys Chem A. 2018. PMID: 29328646

2

DFT Calculations with van der Waals Interactions of Hydrated Calcium Carbonate Crystals CaCO3·(H2O, 6H2O): Structural, Electronic, Optical, and Vibrational Properties.

Costa SN, Freire VN, Caetano EW, Maia FF Jr, Barboza CA, Fulco UL, Albuquerque EL. Costa SN, et al. J Phys Chem A. 2016 Jul 21;120(28):5752-65. doi: 10.1021/acs.jpca.6b05436. Epub 2016 Jul 13. J Phys Chem A. 2016. PMID: 27409458

3

Vibrational Spectroscopy and Phonon-Related Properties of the L-Aspartic Acid Anhydrous Monoclinic Crystal.

Silva AM, Costa SN, Sales FA, Freire VN, Bezerra EM, Santos RP, Fulco UL, Albuquerque EL, Caetano EW. Silva AM, et al. J Phys Chem A. 2015 Dec 10;119(49):11791-803. doi: 10.1021/acs.jpca.5b08784. Epub 2015 Dec 1. J Phys Chem A. 2015. PMID: 26623495

4

Vibrational Modes and Phonon and Thermodynamic Properties of the Metaboric Acid Polymorphs α-, β-, and γ-(BOH)₃O₃ within a Density Functional Theory Framework.

da Silva MB, Santos RCR, Rodríguez Hernández JS, Caetano EWS, Freire VN. da Silva MB, et al. Among authors: caetano ews. J Phys Chem A. 2018 Sep 27;122(38):7628-7645. doi: 10.1021/acs.jpca.8b05238. Epub 2018 Sep 18. J Phys Chem A. 2018. PMID: 30226385

5

Explaining statin inhibition effectiveness of HMG-CoA reductase by quantum biochemistry computations.

da Costa RF, Freire VN, Bezerra EM, Cavada BS, Caetano EW, de Lima Filho JL, Albuquerque EL. da Costa RF, et al. Phys Chem Chem Phys. 2012 Jan 28;14(4):1389-98. doi: 10.1039/c1cp22824b. Epub 2011 Dec 9. Phys Chem Chem Phys. 2012. PMID: 22159045

6

Inactivation of ovine cyclooxygenase-1 by bromoaspirin and aspirin: a quantum chemistry description.

Barroso-Neto IL, Marques JP, da Costa RF, Caetano EW, Cavada BS, Gottfried C, Freire VN. Barroso-Neto IL, et al. J Phys Chem B. 2012 Mar 15;116(10):3270-9. doi: 10.1021/jp206397z. Epub 2012 Mar 6. J Phys Chem B. 2012. PMID: 22320344

7

The vibrational properties of the bee-killer imidacloprid insecticide: A molecular description.

Moreira AAG, De Lima-Neto P, Caetano EWS, Barroso-Neto IL, Freire VN. Moreira AAG, et al. Among authors: caetano ews. Spectrochim Acta A Mol Biomol Spectrosc. 2017 Oct 5;185:245-255. doi: 10.1016/j.saa.2017.05.051. Epub 2017 May 29. Spectrochim Acta A Mol Biomol Spectrosc. 2017. PMID: 28582726

8

Adsorption of ascorbic acid on the C60 fullerene.

Santos SG, Santana JV, Maia FF Jr, Lemos V, Freire VN, Caetano EW, Cavada BS, Albuquerque EL. Santos SG, et al. J Phys Chem B. 2008 Nov 13;112(45):14267-72. doi: 10.1021/jp8048263. Epub 2008 Oct 22. J Phys Chem B. 2008. PMID: 18939786

9

L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.

Zanatta G, Gottfried C, Silva AM, Caetano EW, Sales FA, Freire VN. Zanatta G, et al. J Chem Phys. 2014 Mar 28;140(12):124511. doi: 10.1063/1.4869179. J Chem Phys. 2014. PMID: 24697463

10

Computational structural, electronic and optical properties of the palmitic acid in its C form.

Santos JGS, Macedo-Filho A, Silva AM, de Sousa FF, Caetano EWS, da Silva MB, Freire VN. Santos JGS, et al. Among authors: caetano ews. J Mol Model. 2021 May 1;27(5):145. doi: 10.1007/s00894-021-04752-x. J Mol Model. 2021. PMID: 33932166

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

27 results

Search Page

Filters