Gester RM - Search Results

1

Study of the optical and magnetic properties of pyrimidine in water combining PCM and QM/MM methodologies.

Manzoni V, Lyra ML, Gester RM, Coutinho K, Canuto S. Manzoni V, et al. Among authors: gester rm. Phys Chem Chem Phys. 2010 Nov 14;12(42):14023-33. doi: 10.1039/c0cp00122h. Epub 2010 Sep 20. Phys Chem Chem Phys. 2010. PMID: 20856965

2

NMR chemical shielding and spin-spin coupling constants of liquid NH3: a systematic investigation using the sequential QM/MM method.

Gester RM, Georg HC, Canuto S, Caputo MC, Provasi PF. Gester RM, et al. J Phys Chem A. 2009 Dec 31;113(52):14936-42. doi: 10.1021/jp9050484. J Phys Chem A. 2009. PMID: 19746949

3

The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules.

Fonseca S, Dos Santos NSS, da Cunha AR, Canuto S, Provasi PF, Andrade-Filho T, Gester R. Fonseca S, et al. Chemphyschem. 2023 Jun 15;24(12):e202300060. doi: 10.1002/cphc.202300060. Epub 2023 Apr 20. Chemphyschem. 2023. PMID: 36929611

4

Role of the Solvent and Intramolecular Hydrogen Bonds in the Antioxidative Mechanism of Prenylisoflavone from Leaves of Vatairea guianensis.

Fonseca S, Dos Santos NSS, Torres A, Siqueira M, da Cunha A, Manzoni V, Provasi PF, Gester R, Canuto S. Fonseca S, et al. J Phys Chem A. 2023 Dec 28;127(51):10807-10816. doi: 10.1021/acs.jpca.3c05725. Epub 2023 Dec 18. J Phys Chem A. 2023. PMID: 38108191

5

The Importance of the Density Functional Theory Exchange-Correlation Hartree-Fock Term in Magnetic Resonance: Application to an Aqueous Environment.

Provasi PF, Modesto-Costa L, Sampaio F, Silva T, da Cunha AR, Andrade-Filho T, Gester R. Provasi PF, et al. J Phys Chem A. 2023 Jan 26;127(3):619-626. doi: 10.1021/acs.jpca.2c05623. Epub 2023 Jan 17. J Phys Chem A. 2023. PMID: 36648308

6

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections.

Fonseca S, Santos L, Pereira R, Modesto-Costa L, da Cunha AR, Siqueira MRS, Carvalho FAO, Andrade-Filho T, Gester R. Fonseca S, et al. J Mol Model. 2022 Mar 7;28(4):85. doi: 10.1007/s00894-022-05035-9. J Mol Model. 2022. PMID: 35377023 Review.

7

Biotransformation of 1-nitro-2-phenylethane [Formula: see text] 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis.

Dos Santos NSS, Fonseca S, Almeida FF, Belo E, Siqueira M, Dos Santos Niculau E, Silva S, Santos DA, Provasi PF, Andrade-Filho T, Gester R, Cunha AR. Dos Santos NSS, et al. J Mol Model. 2023 Jul 4;29(8):223. doi: 10.1007/s00894-023-05595-4. J Mol Model. 2023. PMID: 37402028

8

Single-molecular diodes based on opioid derivatives.

Siqueira MR, Corrêa SM, Gester RM, Del Nero J, Neto AM. Siqueira MR, et al. Among authors: gester rm. J Mol Model. 2015 Dec;21(12):317. doi: 10.1007/s00894-015-2860-5. Epub 2015 Nov 27. J Mol Model. 2015. PMID: 26613894

9

Isomeric effects tuning the electron transport in carotenoid derivatives: from ohmic to rectifier behavior.

Guedes AM, Corrêa SM, Ferreira DFS, Siqueira MRS, Gester RM, Neto AMJC, Del Nero J. Guedes AM, et al. Among authors: gester rm. J Mol Model. 2018 Aug 16;24(9):236. doi: 10.1007/s00894-018-3767-8. J Mol Model. 2018. PMID: 30116995

10

Electron scattering processes in steroid molecules via NEGF-DFT: The opening of conduction channels by central oxygen.

Ferreira DFS, Oliveira WD, Belo E, Gester R, Siqueira MRS, Neto AMJC, Del Nero J. Ferreira DFS, et al. J Mol Graph Model. 2020 Dec;101:107755. doi: 10.1016/j.jmgm.2020.107755. Epub 2020 Sep 15. J Mol Graph Model. 2020. PMID: 33007576

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