Canuto, Sylvio : rechercher sur Z-Library

Eduardo Rissi, Eudes E. Fileti, Sylvio Canuto

Année:

2005

Langue:

english

Fichier:

PDF, 309 KB

english, 2005

Rayleigh and Raman light scattering in hydrogen-bonded acetonitrile–water

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2003

Langue:

english

Fichier:

PDF, 259 KB

english, 2003

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

Georg, Herbert C., Coutinho, Kaline, Canuto, Sylvio

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 962 KB

english, 2007

Efficient estimation of second virial coefficients of fused hard-sphere molecules by an artificial neural networkElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b105183k/

de Souza, LuÃs E. S., Canuto, Sylvio

Journal:

Physical Chemistry Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 146 KB

english, 2001

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

Canuto, Sylvio, Ferreira da Silva, A.

Journal:

Physical Review B

Année:

1993

Langue:

english

Fichier:

PDF, 116 KB

english, 1993

Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods

Cezar, Henrique M., Canuto, Sylvio, Coutinho, Kaline

Journal:

Ramos, Tárcius N., Silva, Daniel L., Cabral, Benedito J.C., Canuto, Sylvio

Année:

2018

Langue:

english

Fichier:

PDF, 1.75 MB

english, 2018

On the spectral line width broadening for simulation of the two-photon absorption cross-section of para-Nitroaniline in liquid environment

Journal:

Journal of Molecular Liquids

Année:

2020

Fichier:

PDF, 1.49 MB

2020

DICE: A Monte Carlo code for molecular simulation including Configurational Bias Monte Carlo method

Cezar, Henrique Musseli, Canuto, Sylvio, Coutinho, Kaline

Journal:

Journal of Chemical Information and Modeling

Année:

2020

Fichier:

PDF, 4.06 MB

2020

Theoretical analysis of the influence of CâH$$\cdots $$O bonds on the NMR constants of uracil in DMSO

Gester, Rodrigo, Carrano, Ramiro S. Galeano, Provasi, Patricio F., Bistafa, Carlos, Canuto, Sylvio

Journal:

Theoretica Chimica Acta

Année:

2020

Fichier:

PDF, 858 KB

2020

Electron correlation effects on the angular momentum anisotropies of the dipole polarizabilities of the first-row stable atomic anions

Sylvio Canuto

Journal:

Kaline Coutinho, Sylvio Canuto, M. C. Zerner

Année:

1997

Langue:

english

Fichier:

PDF, 134 KB

english, 1997

Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects

Journal:

Kaline Coutinho, M. J. De Oliveira, Sylvio Canuto

Année:

1997

Langue:

english

Fichier:

PDF, 207 KB

english, 1997

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

Journal:

Agostinho Serrano, Sylvio Canuto

Année:

1998

Langue:

english

Fichier:

PDF, 159 KB

english, 1998

Structure dependence of the low-lying excited states and the first dipole hyperpolarizability of phenol blue

Journal:

Sylvio Canuto, Kaline Coutinho

Année:

1998

Langue:

english

Fichier:

PDF, 295 KB

english, 1998

From hydrogen bond to bulk: Solvation analysis of the n-π* transition of formaldehyde in water

Journal:

Sergio Urahata, Sylvio Canuto

Année:

2000

Langue:

english

Fichier:

PDF, 429 KB

english, 2000

Monte Carlo–quantum mechanics study of the UV–visible spectrum of benzophenone in water

Journal:

Eduardo P. Abreu, Marcos A. Castro, Marcello F. Costa, Sylvio Canuto

Année:

2000

Langue:

english

Fichier:

PDF, 189 KB

english, 2000

Calculated Infrared, Raman, and Rayleigh Properties of the CO3 Molecule

Journal:

Journal of Molecular Spectroscopy

Année:

2000

Langue:

english

Fichier:

PDF, 106 KB

english, 2000

Theoretical studies of photodissociation and rydbergization in the first triplet state (3s3A″2) of ammonia

Jiri Müller, Sylvio Canuto

Journal:

Wayne P. Anderson, W.Daniel Edwards, Michael C. Zerner, Sylvio Canuto

Année:

1980

Langue:

english

Fichier:

PDF, 410 KB

english, 1980

A comparison of theoretical models for interpreting the photoelectron spectrum of borazine

Journal:

Sylvio Canuto, Luis M. Reyes

Année:

1982

Langue:

english

Fichier:

PDF, 535 KB

english, 1982

Vibrational excitation following the Sls core ionization of CS

Journal:

Monique R. Chacon, Sylvio Canuto

Année:

1983

Langue:

english

Fichier:

PDF, 357 KB

english, 1983

Vibrational linewidth of F1s core-hole states

Journal:

Eneida G. Lima, Sylvio Canuto

Année:

1985

Langue:

english

Fichier:

PDF, 478 KB

english, 1985

The structure of HSSi+ as determined by fourth-order many-body perturbation theory

Journal:

A Ferreira da Silva, Sylvio Canuto

Année:

1988

Langue:

english

Fichier:

PDF, 299 KB

english, 1988

Effect of three-donor cluster on infrared absorption of semiconductor systems

Journal:

Solid State Communications

Année:

1990

Langue:

english

Fichier:

PDF, 247 KB

english, 1990

Many-body perturbation theory and polarization propagator studies of the structure, energetics and excitation spectrum of CO3

Sylvio Canuto, Geerd H.F. Diercksen

Journal:

Chemical Physics

Année:

1988

Langue:

english

Fichier:

PDF, 659 KB

english, 1988

Another approach to the spherical Stark problem in hydrogen

Jose Reinaldo Silva, Sylvio Canuto

Journal:

JoséReinaldo Silva, Sylvio Canuto

Année:

1982

Langue:

english

Fichier:

PDF, 192 KB

english, 1982

The virial theorem and the factorized wavefunction approach to perturbation theory. Application to the spherical Stark and spherical quadratic Zeeman problems in hydrogen

Journal:

JoséReinaldo Silva, Sylvio Canuto

Année:

1984

Langue:

english

Fichier:

PDF, 215 KB

english, 1984

On the spherical quadratic Zeeman problem in hydrogen

Journal:

Marcos A. Castro, Sylvio Canuto

Année:

1984

Langue:

english

Fichier:

PDF, 294 KB

english, 1984

Coupled-cluster calculation of the static polarisabilities and hyperpolarisabilities of magnesium

Journal:

Sylvio Canuto, Marcos A. Castro

Année:

1993

Langue:

english

Fichier:

PDF, 335 KB

english, 1993

Infrared intensity and Raman scattering activity for the SiC molecule

Journal:

Tertius L. Fonseca, Kaline Coutinho, Sylvio Canuto

Année:

1994

Langue:

english

Fichier:

PDF, 270 KB

english, 1994

Polarization and solvatochromic shift of ortho-betaine in water

Journal:

Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 903 KB

english, 2008

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

Kaline Coutinho, B.J. Costa Cabral, Sylvio Canuto

Journal:

Eudes E. Fileti, Puspitapallab Chaudhuri, Sylvio Canuto

Année:

2004

Langue:

english

Fichier:

PDF, 373 KB

english, 2004

Relative strength of hydrogen bond interaction in alcohol–water complexes

Journal:

B.J. Costa Cabral, Sylvio Canuto

Année:

2004

Langue:

english

Fichier:

PDF, 348 KB

english, 2004

The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations

Journal:

Roberto Rivelino, B.J. Costa Cabral, Kaline Coutinho, Sylvio Canuto

Année:

2005

Langue:

english

Fichier:

PDF, 133 KB

english, 2005

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

Journal:

Leonardo T. Ueno, Orlando Roberto-Neto, Sylvio Canuto, Francisco B.C. Machado

Année:

2005

Langue:

english

Fichier:

PDF, 133 KB

english, 2005

The low-lying electronic states of the GaN molecule

Journal:

Thaciana Malaspina, Kaline Coutinho, Sylvio Canuto

Année:

2005

Langue:

english

Fichier:

PDF, 193 KB

english, 2005

The relative stability of the two isomers of AlP3

Journal:

B.J. Costa Cabral, Sylvio Canuto

Année:

2005

Langue:

english

Fichier:

PDF, 188 KB

english, 2005

Reply to comment on ‘The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations’

Journal:

Paulo Cabral do Couto, Benedito J. Costa Cabral, Sylvio Canuto

Année:

2006

Langue:

english

Fichier:

PDF, 89 KB

english, 2006

Electron binding energies of water clusters: Implications for the electronic properties of liquid water

Journal:

Herbert C. Georg, Kaline Coutinho, Sylvio Canuto

Année:

2006

Langue:

english

Fichier:

PDF, 253 KB

english, 2006

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

Journal:

Thaciana Malaspina, Sylvio Canuto

Année:

2006

Langue:

english

Fichier:

PDF, 287 KB

english, 2006

On the relative abundance and interconversion of the two lowest isomers of AlP3

Journal:

Eudes E. Fileti, Marcos A. Castro, Sylvio Canuto

Année:

2007

Langue:

english

Fichier:

PDF, 290 KB

english, 2007

Calculations of vibrational frequencies, Raman activities and degrees of depolarization for complexes involving water, methanol and ethanol

Journal:

Valdemir Ludwig, Marcos Serrou do Amaral, Zélia M. da Costa, Antonio Carlos Borin, Sylvio Canuto, Luis Serrano-Andrés

Année:

2008

Langue:

english

Fichier:

PDF, 149 KB

english, 2008

2-Aminopurine non-radiative decay and emission in aqueous solution: A theoretical study

Journal:

Tertius L. Fonseca, Marcos A. Castro, Benedito J.C. Cabral, Kaline Coutinho, Sylvio Canuto

Année:

2008

Langue:

english

Fichier:

PDF, 345 KB

english, 2008

Dipole polarizability and Rayleigh light scattering by the hydrated electron

Journal:

Puspitapallab Chaudhuri, Sylvio Canuto

Année:

2009

Langue:

english

Fichier:

PDF, 333 KB

english, 2009

Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase

Journal:

Benedito J. Costa Cabral, Kaline Coutinho, Sylvio Canuto

Année:

2010

Langue:

english

Fichier:

PDF, 455 KB

english, 2010

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

Journal:

Yoelvis Orozco-González, Kaline Coutinho, Sylvio Canuto

Année:

2010

Langue:

english

Fichier:

PDF, 392 KB

english, 2010

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

Journal:

Margarida P.S. Mateus, Nuno Galamba, Benedito J. Costa Cabral, Kaline Coutinho, Sylvio Canuto

Année:

2010

Langue:

english

Fichier:

PDF, 619 KB

english, 2010

Electronic properties of a methane–water solution

Journal:

Tapan Kumar Das, Anasuya Kundu, Sylvio Canuto, Barnali Chakrabarti

Année:

2011

Langue:

english

Fichier:

PDF, 606 KB

english, 2011

85Rb Bose–Einstein condensate with tunable interaction: A quantum many body approach

Journal: