Orenha RP - Search Results

1

The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations.

Orenha RP, Nagurniak GR, Colaço MC, Caramori GF, Piotrowski MJ, de Araújo Batista KE, Muñoz-Castro A, de Almeida Silva B, Esteves BJ, Parreira RLT. Orenha RP, et al. Phys Chem Chem Phys. 2020 Nov 7;22(41):23795-23803. doi: 10.1039/d0cp04291a. Epub 2020 Oct 16. Phys Chem Chem Phys. 2020. PMID: 33063797

2

Shedding light on the electronic structure of [Ru(η⁶-C₁₆H₁₆)(NH₃)₃]²⁺ complex: a computational insight.

Orenha RP, Caramori GF, Misturini A, Galembeck SE. Orenha RP, et al. J Mol Model. 2019 Jan 3;25(1):11. doi: 10.1007/s00894-018-3882-6. J Mol Model. 2019. PMID: 30607601

3

(±)-Licarin A and its semi-synthetic derivatives: In vitro and in silico evaluation of trypanocidal and schistosomicidal activities.

Meleti VR, Esperandim VR, Flauzino LGB, Prizantelli AH, Paula LAL, Magalhães LG, Cunha WR, Laurentiz RDS, Pissurno APDR, Nanayakkara NPD, Pereira AC, Bastos JK, Parreira RLT, Orenha RP, E Silva MLA. Meleti VR, et al. Among authors: orenha rp. Acta Trop. 2020 Feb;202:105248. doi: 10.1016/j.actatropica.2019.105248. Epub 2019 Oct 30. Acta Trop. 2020. PMID: 31676458 Free article.

4

A theoretical indicator of transition-metal nanoclusters applied in the carbon nanotube nucleation process: a DFT study.

Peraça CST , Nagurniak GR , Orenha RP , Parreira RLT , Piotrowski MJ . Peraça CST , et al. Among authors: orenha rp. Dalton Trans. 2020 Jan 2;49(2):492-503. doi: 10.1039/c9dt04272e. Dalton Trans. 2020. PMID: 31834332

5

CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation.

de Amorim RV, Batista KEA, Nagurniak GR, Orenha RP, Parreira RLT, Piotrowski MJ. de Amorim RV, et al. Among authors: orenha rp. Dalton Trans. 2020 May 19;49(19):6407-6417. doi: 10.1039/d0dt00288g. Dalton Trans. 2020. PMID: 32352455

6

Are DFT Methods Able to Predict Reduction Potentials of Ruthenium Nitrosyl Complexes Accurately?

Coimbra DF, Cintra CH, Lourenço LCL, Parreira RLT, Orenha RP, Caramori GF. Coimbra DF, et al. Among authors: orenha rp. J Phys Chem A. 2020 Jul 30;124(30):6186-6192. doi: 10.1021/acs.jpca.0c03718. Epub 2020 Jul 21. J Phys Chem A. 2020. PMID: 32640791

7

The bonding situation in heteromultimetallic carbonyl complexes.

Ortolan AO , Caramori GF , Parreira RLT , Orenha RP , Muñoz-Castro A , Frenking G . Ortolan AO , et al. Among authors: orenha rp. Dalton Trans. 2020 Dec 8;49(46):16762-16771. doi: 10.1039/d0dt02916e. Dalton Trans. 2020. PMID: 33166376

8

The usefulness of energy decomposition schemes to rationalize host-guest interactions.

Caramori GF , Østrøm I , Ortolan AO , Nagurniak GR , Besen VM , Muñoz-Castro A , Orenha RP , Parreira RLT , Galembeck SE . Caramori GF , et al. Among authors: orenha rp. Dalton Trans. 2020 Dec 22;49(48):17457-17471. doi: 10.1039/d0dt03518a. Dalton Trans. 2020. PMID: 33216076

9

The design of anion-π interactions and hydrogen bonds for the recognition of chloride, bromide and nitrate anions.

Orenha RP, da Silva VB, Caramori GF, Piotrowski MJ, Nagurniak GR, Parreira RLT. Orenha RP, et al. Phys Chem Chem Phys. 2021 May 19;23(19):11455-11465. doi: 10.1039/d1cp00113b. Phys Chem Chem Phys. 2021. PMID: 33956017

10

Stability Changes in Iridium Nanoclusters via Monoxide Adsorption: A DFT Study within the van der Waals Corrections.

Yonezawa AF, Nagurniak GR, Orenha RP, Silva EHD, Parreira RLT, Piotrowski MJ. Yonezawa AF, et al. Among authors: orenha rp. J Phys Chem A. 2021 Jun 10;125(22):4805-4818. doi: 10.1021/acs.jpca.1c02694. Epub 2021 May 28. J Phys Chem A. 2021. PMID: 34048257

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