#### Filter Results:

- Full text PDF available (37)

#### Publication Year

1999

2018

- This year (2)
- Last 5 years (27)
- Last 10 years (54)

#### Publication Type

#### Co-author

#### Journals and Conferences

Learn More

- Paula Jaramillo, Patricia PÃ©rez, Patricio Fuentealba, Sylvio Canuto, Kaline Coutinho
- The journal of physical chemistry. B
- 2009

The energy of the frontier molecular orbitals and reactivity indices such as chemical potential, hardness, and electrophilicity of neutral and charged molecules have been investigated in aqueousâ€¦ (More)

Hydrogen binding energies are calculated for the different isomers of 1:1 complexes of methanol, ethanol and water using ab initio methods from MP2 to CCSD(T). Zero-point energy vibration andâ€¦ (More)

- Eudes Eterno Fileti, Kaline Coutinho, Thaciana Malaspina, Sylvio Canuto
- Physical review. E, Statistical, nonlinear, andâ€¦
- 2003

Combined Metropolis Monte Carlo computer simulation and first-principles quantum mechanical calculations of pyridine in water are performed to analyze the role of thermal disorder in the electronicâ€¦ (More)

- Marcelo GonÃ§alves Vivas, Daniel Lins da Silva, +8 authors Cleber Renato MendonÃ§a
- Scientific reports
- 2014

This article reports on a comprehensive study of the two-photon absorption (2PA) properties of six novel push-pull octupolar triarylamine compounds as a function of the nature of theâ€¦ (More)

- Marcelo GonÃ§alves Vivas, Daniel Lins da Silva, +8 authors Cleber Renato MendonÃ§a
- The journal of physical chemistry letters
- 2013

In this Letter, we explored the use of polarized two-photon absorption (2PA) spectroscopy, which brings additional information when compared to methods that do not use polarization control, toâ€¦ (More)

Raman activities and degrees of depolarization are reported for 14 complexes involving methanol, ethanol and water using the MP2/ aug-cc-pVDZ model. For ethanol both trans and gauche isomers areâ€¦ (More)

Ab initio calculations at the B3LYP/aug-cc-pVDZ, B3PW91/aug-ccpVDZ, MP2/aug-cc-pVDZ, B3LYP/6-311 G(2d,2p), B3PW91/6-311 G(2d,2p), and MP2/6-311 G(2d,2p) levels are performed for the IR spectra ofâ€¦ (More)

Sequential Monte Carlo and quantum mechanical calculations of the electronic polarization of the ground and first vertical excited states of 1H-benzotriazole in water are made. Using statisticallyâ€¦ (More)

- Herbert C. Georg, Kaline Coutinho, Sylvio Canuto
- The Journal of chemical physics
- 2005

The sequential Monte Carlo (MC) quantum mechanics (QM) methodology, using time-dependent density-functional theory (TD-DFT), is used to study the solvatochromic shift of the n-pi* transition ofâ€¦ (More)

- Yoelvis Orozco-Gonzalez, Madushanka Manathunga, +8 authors Massimo Olivucci
- Journal of chemical theory and computation
- 2017

A novel atomistic methodology to perform free energy geometry optimization of a retinal chromophore covalently bound to any rhodopsin-like protein cavity is presented and benchmarked by computing theâ€¦ (More)