Longo RL - Search Results

1

Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C₂H₂.

Aguiar EC, Longo RL, da Silva JB. Aguiar EC, et al. Among authors: longo rl. J Mol Model. 2017 Apr;23(4):144. doi: 10.1007/s00894-017-3319-7. Epub 2017 Mar 31. J Mol Model. 2017. PMID: 28364309

2

Chemometric study of liquid water simulations. I. The parameters of the TIP4P model potential.

Hernandes MZ, da Silva JB, Longo RL. Hernandes MZ, et al. Among authors: longo rl. J Comput Chem. 2003 Jun;24(8):973-81. doi: 10.1002/jcc.10273. J Comput Chem. 2003. PMID: 12720318

3

On the relative stabilities of the alkali cations 222 cryptates in the gas phase and in water-methanol solution.

Leite ES, Santana SR, Hünenberger PH, Freitas LC, Longo RL. Leite ES, et al. Among authors: longo rl. J Mol Model. 2007 Sep;13(9):1017-25. doi: 10.1007/s00894-007-0213-8. Epub 2007 Jul 14. J Mol Model. 2007. PMID: 17632741

4

PICVib: an accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels.

dos Santos MV, Aguiar EC, da Silva JB, Longo RL. dos Santos MV, et al. Among authors: longo rl. J Comput Chem. 2013 Mar 30;34(8):611-21. doi: 10.1002/jcc.23166. Epub 2012 Nov 23. J Comput Chem. 2013. PMID: 23175235

5

Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes.

de Oliveira PM, Silva JA, Longo RL. de Oliveira PM, et al. Among authors: longo rl. J Mol Model. 2017 Feb;23(2):56. doi: 10.1007/s00894-017-3235-x. Epub 2017 Feb 4. J Mol Model. 2017. PMID: 28161784

6

Overlap properties of chemical bonds in generic systems including unusual bonding situations.

Moura RT Jr, Carneiro Neto AN, Malta OL, Longo RL. Moura RT Jr, et al. Among authors: longo rl. J Mol Model. 2020 Oct 15;26(11):301. doi: 10.1007/s00894-020-04535-w. J Mol Model. 2020. PMID: 33057836

7

AIPAR: ab initio parametrization of intermolecular potentials for computer simulations.

Hernandes MZ, Longo RL. Hernandes MZ, et al. Among authors: longo rl. J Mol Model. 2005 Feb;11(1):61-8. doi: 10.1007/s00894-004-0222-9. Epub 2004 Dec 9. J Mol Model. 2005. PMID: 15592896

8

Simulation of the Adsorption and Release of Large Drugs by ZIF-8.

Proenza YG, Longo RL. Proenza YG, et al. Among authors: longo rl. J Chem Inf Model. 2020 Feb 24;60(2):644-652. doi: 10.1021/acs.jcim.9b00893. Epub 2019 Dec 13. J Chem Inf Model. 2020. PMID: 31790249

9

A combined experimental-molecular modeling study of crown ether europium complexes: Effects of the coordinated anion on structural and luminescence properties.

da Silva Filho ASN, de Souza JIR, Carolina Roma A, da Silva JAB, Longo RL, Alves S Jr, Belian MF. da Silva Filho ASN, et al. Among authors: longo rl. Spectrochim Acta A Mol Biomol Spectrosc. 2024 Mar 5;308:123704. doi: 10.1016/j.saa.2023.123704. Epub 2023 Dec 2. Spectrochim Acta A Mol Biomol Spectrosc. 2024. PMID: 38070311

10

Features of chemical bonds based on the overlap polarizabilities: diatomic and solid-state systems with the frozen-density embedding approach.

Moura RT Jr, Duarte GC, da Silva TE, Malta OL, Longo RL. Moura RT Jr, et al. Among authors: longo rl. Phys Chem Chem Phys. 2015 Mar 28;17(12):7731-42. doi: 10.1039/c4cp05283h. Phys Chem Chem Phys. 2015. PMID: 25712634

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