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List of works by Sylvio Roberto Accioly Canuto

A Monte Carlo-Quantum Mechanics Study of the Solvent-Induced Spectral Shift and the Specific Role of Hydrogen Bonds in the Conformational Equilibrium of Furfural in Water

scholarly article by Roberto Rivelino et al published November 2002 in Journal of Physical Chemistry

A Monte Carlo-quantum mechanics study of the lowest n-pi* and pi-pi* states of uracil in water

scientific article published on 17 July 2007

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

scholarly article by Kaline Coutinho et al published 8 June 2000 in Journal of Chemical Physics

A Monte Carlo–quantum mechanical study of the solvatochromism of pyrimidine in water and in carbon tetrachloride

A Monte Carlo–quantum mechanics study of the spectroscopic properties of molecules in solution

scholarly article by Kaline Coutinho et al published April 2001 in Computational and Theoretical Chemistry

A look inside the cavity of hydrated α-cyclodextrin: A computer simulation study

A new interpretation of the absorption and the dual fluorescence of Prodan in solution

scientific article published on 01 December 2020

A sequential MC/TD-DFT study of the solvatochromic shift of the pyridinium-N-phenoxide betaine dye in water using standard and long-range corrected functionals

Ab initio study of the isomeric equilibrium of the HCN...H2O and H2O...HCN hydrogen-bonded clusters

scientific article published on 01 August 2006

Ab initiocalculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water

scholarly article by Thaciana Malaspina et al published 22 July 2002 in Journal of Chemical Physics

An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid water

An efficient statistically converged average configuration for solvent effects

CASPT2 study of the potential energy surface of the HSO2 system

scientific article

CLUSTER CALCULATION OF THE ELECTRONIC STRUCTURE OF K3C60

Calculated Infrared, Raman, and Rayleigh Properties of the CO(3) Molecule

scientific article published on 01 August 2000

Can larger dipoles solvate less? solute–solvent hydrogen bond and the differential solvation of phenol and phenoxy

article by Kaline Coutinho et al published December 2004 in Chemical Physics Letters

Combined Monte Carlo and quantum mechanics study of the hydration of the guanine-cytosine base pair

scientific article published in June 2004

Combined Monte Carlo and quantum mechanics study of the solvatochromism of phenol in water. The origin of the blue shift of the lowest pi-pi* transition

scientific article published on 15 January 2009

Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na2in liquid helium

article by Lucas Modesto-Costa et al published 25 April 2011 in Physical Review A

Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: Study of the optical and magnetic properties of diazines in water

scientific article published on 01 October 2011

Conformational stability of furfural in aqueous solution: the role of hydrogen bonding

Continuum, discrete, and explicit solvation models for describing the low-lying absorption spectrum of the pterin acid in aqueous environment

article by Paula Jaramillo et al published 2010 in International Journal of Quantum Chemistry

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

article published in 2006

Delocalized water and fluoride contributions to Dyson orbitals for electron detachment from the hydrated fluoride anion

scientific article published on 01 June 2010

Differential Hydration of Phenol and Phenoxy Radical and the Energetics of the Phenol O−H Bond in Solution

Dipole moment, polarizability, and their derivatives for the SiC molecule

scientific article published on 01 July 1993

Dipole polarizability and Rayleigh light scattering by the hydrated electron

Dynamic polarizabilities and Rydberg states of the argon isoelectronic sequence

scientific article published on 01 October 1993

Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: a sequential molecular dynamics/quantum mechanical approach.

scientific article published in January 2009

Electronic and structural trends in small GaAs clusters

Electronic changes due to thermal disorder of hydrogen bonds in liquids: pyridine in an aqueous environment

scientific article published on 18 June 2003

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

scholarly article by Roberto Rivelino et al published May 2005 in Chemical Physics Letters

Electronic polarization of 1H-benzotriazole in water: Ground and first excited-state dipole moments

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

scholarly article by Kaline Coutinho et al published February 2003 in Chemical Physics Letters

Electronic properties of a methane–water solution

Electronic properties of liquid ammonia: A sequential molecular dynamics/quantum mechanics approach

scientific article published on 01 January 2008

Electronic properties of liquid hydrogen fluoride: A sequential quantum mechanical/Born–Oppenheimer molecular dynamics approach

Electronic spectroscopy of biomolecules in solution: fluorescein dianion in water

Electronic structure and absorption spectra of fluorescent nucleoside analogues.

scientific article published on 27 October 2017

Excited state electronic polarization and reappraisal of the n←π∗ emission of acetone in water

Experimental and theoretical study of two-photon absorption in nitrofuran derivatives: Promising compounds for photochemotherapy

scientific article published in January 2011

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol

scholarly article by Paula Jaramillo et al published November 2011 in Chemical Physics Letters

Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems

scientific article published on 11 August 2021

Hydrogen bond interactions between acetone and supercritical water

scientific article published on 21 April 2010

Hydrophobic interaction and solvatochromic shift of benzene in water

Hyperpolarizabilities of the methanol molecule: A CCSD calculation including vibrational corrections

scientific article

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

Influence of donor-triad molecules on the optical properties of semiconductors

scientific article published on 01 December 1993

Intra-d excitations: Comparison between approaches for impurities in semiconductors

scientific article published on 01 March 1988

Isotropic and anisotropic NMR chemical shifts in liquid water: a sequential QM/MM study

Isotropic and anisotropic static dipole polarizabilities of the first-row stable atomic anions

scientific article published on 01 May 1994

Many-body-perturbation-theory calculations of the microwave and vibrational constants of CaC

scientific article published on 01 October 1992

Many-electron treatment of the off-center substitutional O in Si

scientific article published on 01 March 1986

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

scientific article published on 01 December 2009

New developments in Monte Carlo/quantum mechanics methodology. The solvatochromism of β-carotene in different solvents

scholarly article by Sylvio Roberto Accioly Canuto et al published 2002 in Advances in Quantum Chemistry

Polarization and solvatochromic shift of ortho-betaine in water

Polarization and spectral shift of benzophenone in supercritical water

scientific article

Probing supercritical water with the n-π* transition of acetone: A Monte Carlo/quantum mechanics study

scientific article published on 01 January 2007

Reaction Mechanism and Tautomeric Equilibrium of 2-Mercaptopyrimidine in the Gas Phase and in Aqueous Solution: A Combined Monte Carlo and Quantum Mechanics Study

scientific article published on 01 June 2006

Role played by N and N-N impurities in type-IV semiconductors

scientific article published on 01 December 1993

Sequential classical-quantum description of the absorption spectrum of the hydrated electron

scholarly article in Physical Review B, vol. 70 no. 21, December 2004

Solute relaxation on the solvatochromism of ortho-betaine dyes. A sequential Monte Carlo/quantum mechanics study

scholarly article by Marcelo Zaldini Hernandes et al published 2004 in Physical Chemistry Chemical Physics

Solvent Effects from a Sequential Monte Carlo - Quantum Mechanical Approach

article published in 1997

Solvent Effects on Global Reactivity Properties for Neutral and Charged Systems Using the Sequential Monte Carlo Quantum Mechanics Model

scientific article published on 01 April 2009

Solvent Effects on the Energetics of the Phenol O−H Bond: Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile

Solvent effects in chemical processes. water-assisted proton transfer reaction of pterin in aqueous environment

scientific article published in November 2009

Solvent effects in emission spectroscopy: A Monte Carlo quantum mechanics study of the n←π* shift of formaldehyde in water

scholarly article by Kaline Coutinho & Sylvio Roberto Accioly Canuto published 22 November 2000 in Journal of Chemical Physics

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

scientific article published on 01 January 2007

Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches

Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach

Spectral shift of sodium in a liquid-helium environment: A sequential Monte Carlo time-dependent density-functional-theory study

Spectroscopy of Atoms in Liquid Helium Environment: A Theoretical Perspective

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

scientific article published on 20 September 2010

The Dipole Polarizability of F− in Aqueous Solution. A Sequential Monte Carlo/Quantum Mechanics Study

scholarly article by Sylvio Roberto Accioly Canuto et al published 2005 in Advances in Quantum Chemistry

The dipole polarizability of Li−

The electronic spectrum of N-methylacetamide in aqueous solution: a sequential Monte Carlo/quantum mechanical study

The isotropic nuclear magnetic shielding constants of acetone in supercritical water: a sequential Monte Carlo/quantum mechanics study including solute polarization

scientific article published in July 2008

The relative stability of the two isomers of AlP3

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

scholarly article by Kaline Coutinho & Sylvio Roberto Accioly Canuto published August 2003 in Computational and Theoretical Chemistry

Theoretical determination of the spectroscopic constants of CaH+

scientific article published on 01 September 1993

Theoretical electronic spectra of 2-aminopurine in vapor and in water

Theoretical study of the hydrogen bond interaction between methylene blue and water and possible role on energy transfer for photodynamics

Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments

scientific article published in July 2010

Use of correlated potential harmonic basis functions for the description of the 4He trimer and small clusters

scientific article published on 01 April 2011

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