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Publications Influence

Métodos de química teórica e modelagem molecular

- N. H. Morgon, K. Coutinho
- Chemistry
- 2007

52 9

Solvent effects on the UV-visible absorption spectrum of benzophenone in water: a combined Monte Carlo quantum mechanics study including solute polarization.

- H. C. Georg, K. Coutinho, S. Canuto
- Chemistry, Medicine
- The Journal of chemical physics
- 18 January 2007

The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and compared with the same spectrum in gas phase. Five transitions are considered, and the corresponding… Expand

73 2- PDF

Electronic polarization of liquid water: converged Monte Carlo-quantum mechanics results for the multipole moments

- K. Coutinho, Rita C. Guedes, B. J. Cabral, S. Canuto
- Chemistry
- 17 February 2003

Sequential Monte Carlo/Quantum Mechanical (S-MC/QM) calculations of the dipole moment of liquid water using extensive and different quantum chemical methods and statistically converged results give… Expand

63 2- PDF

A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene

- K. Coutinho, S. Canuto, M. Zerner
- Chemistry
- 31 May 2000

We examine the spectroscopic red shifts that occur when benzene is dissolved in (liquid) benzene, in cyclohexane, in carbon tetrachloride, and in water. For this we develop a mixed classical/quantum… Expand

113 1- PDF

From hydrogen bond to bulk: Solvation analysis of then-?* transition of formaldehyde in water

- S. Canuto, K. Coutinho
- Chemistry
- 2000

Supermolecular calculations that treat both the solute and the solvent quantum mechanically are performed to analyze the n- transition of formaldehyde in water. The liquid structures are generated by… Expand

74 1- PDF

Converged electronic polarization of acetone in liquid water and the role in the n–π∗ transition

- H. C. Georg, K. Coutinho, S. Canuto
- Chemistry
- 29 September 2006

The electronic polarization of acetone in liquid water is obtained using an iterative procedure in the sequential Monte Carlo/quantum mechanics methodology. MP2/aug-cc-pVDZ calculations of the dipole… Expand

63 1- PDF

The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water

- K. Coutinho, S. Canuto
- Chemistry
- 15 August 2003

Abstract The sequential Monte Carlo quantum mechanics methodology is used to obtain the solvent effects on the Stokes shift of acetone in water. One of the great advantages of this methodology is… Expand

65 1- PDF

Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution

- S. Canuto, K. Coutinho, M. Zerner
- Chemistry
- 17 April 2000

In this paper we prove that a configuration interaction electronic structure calculation on a supermolecule that contains only single excitations includes dispersion interactions between the two… Expand

41 1- PDF

Sampling configurations in Monte Carlo simulations for quantum mechanical studies of solvent effects

- K. Coutinho, M. Oliveira, S. Canuto
- Chemistry
- 1998

Discrete models obtained from computer simulation are in increase use to study solvent effects. The approach consists of generating supermolecular structures for quantum mechanical calculations. The… Expand

46 1- PDF

Electronic polarization in liquid acetonitrile: A sequential Monte Carlo/quantum mechanics investigation

- R. Rivelino, B. J. Cabral, K. Coutinho, S. Canuto
- Chemistry
- 17 May 2005

The electronic polarization of liquid acetonitrile is investigated using the sequential Monte Carlo/quantum mechanics methodology. Second-order Moller–Plesset and density-functional theory… Expand

36 1- PDF