Volume 108; Issue 13

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International Journal of Quantum Chemistry
Volume 108; Issue 13

International Journal of Quantum Chemistry

Volume 108; Issue 13

1

Quantum Monte Carlo and genetic algorithm study of the potential energy surface of the H molecule

Geraldo M. e Silva, Ricardo Gargano, Washington B. da Silva, Luiz F. Roncaratti, Paulo H. Acioli

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 141 KB

english, 2008

2

Inductive and resonance effects based on core-electron binding energy shift

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 273 KB

english, 2008

3

A comparative study on low-energy elastic electron-NHx (x = 1,2,3) collisions

L. M. Brescansin, M.-T. Lee, L. E. Machado

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 261 KB

english, 2008

4

Inner-shell photoabsorption spectroscopy of push–pull nitroanilines—Theoretical and experimental studies at N 1s region

Antonio C. O. Guerra, Glaucio B. Ferreira, Sérgio P. Machado, Cássia C. Turci

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 519 KB

english, 2008

5

Quantum reactive study of a potential energy surface obtained via genetic algorithm

Lucas R. Salviano, Geraldo M. E Silva, João B. L. Martins, Ricardo Gargano

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 340 KB

english, 2008

6

Structures and energies of ArnH2O (n = 1–26) clusters using a nonrigid potential surface: A molecular dynamics simulation

E. Borges, G. G. Ferreira, J. P. Braga

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 251 KB

english, 2008

7

Application of CCSD(T)/(ECP + GCM) for studying gas-phase electron and proton affinities

Nelson H. Morgon

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 83 KB

english, 2008

8

Insertion and carbonylation reactions of styrene promoted by [HRh(CO)x- (PMe3)3−x] (x = 1, 2) compounds: A theoretical investigation

Roberta P. Dias, Willian R. Rocha

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 459 KB

english, 2008

9

Chain length effects on nonlinear excitation transitions in trans-polyacetylene

Pedro Henrique de Oliveira Neto, Wiliam Ferreira da Cunha, Ricardo Gargano, Geraldo Magela e Silva

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 851 KB

english, 2008

10

Dynamics of photoexcitations with interchain coupling in conjugated polymers

Pedro Henrique de Oliveira Neto, Wiliam Ferreira da Cunha, Ricardo Gargano, Geraldo Magela e Silva

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 1.36 MB

english, 2008

11

Molecular modeling of the inhibition of enzyme PLA2 from snake venom by dipyrone and 1-phenyl-3-methyl-5-pyrazolone

S. L. Da Silva, M. Comar Jr., K. M. T. Oliveira, J. S. Chaar, E. R. M. Bezerra, A. K. Calgarotto, P. A. Baldasso, C. L. Veber, J. A. F. P. Villar, A. R. M. Oliveira, S. Marangoni

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 369 KB

english, 2008

12

DFT study for the reactions of H atoms with CH3OH and C2H5OH

Edson F. V. Carvalho, Alessandra N. Barauna, Francisco B. C. Machado, Orlando Roberto-Neto

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 150 KB

english, 2008

13

Effects of wave function modifications on calculated HC and CC stretching frequencies

Kelson C. Lopes, Wallace D. Fragoso, Mozart N. Ramos, Arquimedes M. Pereira, Regiane C. M. U. Araújo

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 248 KB

english, 2008

14

Atomic basis sets optimization using the generalized simulated annealing approach: New basis sets for the first row elements

M. D. De Andrade, M. A. C. Nascimento, K. C. Mundim, A. M. C. Sobrinho, L. A. C. Malbouisson

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 567 KB

english, 2008

15

Koopmans' approximation applied in atoms and diatomic molecules using the diffusion quantum Monte Carlo method

Wagner Fernando Delfino Angelotti, Lívia Streit, André Luiz Da Fonseca, Rogério Custodio

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 97 KB

english, 2008

16

Conformations and charge distributions of diazocyclopropanes

Itamar Borges Jr.

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 545 KB

english, 2008

17

Molecular one-electron properties using the multireference Hartree–Fock CI method

A. M. C. Sobrinho, M. A. C. Nascimento, M. D. de Andrade, L. A. C. Malbouisson

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 109 KB

english, 2008

18

Crystal structure and theoretical study of IR and 1H and 13C NMR spectra of cordatin, a natural product with antiulcerogenic activity

Davi S. B. Brasil, Cláudio N. Alves, Giselle M. S. P. Guilhon, Adolfo H. Muller, Ricardo de S. Secco, Gabriel Peris, Rosa Llusar

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 277 KB

english, 2008

19

Solvation of 5-fluorouracil in supercritical CO2

Ana C. Furlan, Munir S. Skaf

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 237 KB

english, 2008

20

Empirical analysis of the Lieb–Oxford bound in ions and molecules

Mariana M. Odashima, K. Capelle

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 163 KB

english, 2008

21

Computational study of the solvation of protoporphyrin IX and its Fe2+ complex

Teobaldo Cuya Guizado, Samuel da Rocha Pita, Sonia R. Wanderley Louro, Pedro Geraldo Pascutti

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 232 KB

english, 2008

22

Study of the structure-activity relationship for theoretical molecular descriptors using density functional theory and chemometric methods in cannabinoid metabolites

Tânia B. e Silva, Mariano A. Pereira, Valéria S. Malta, Edson S. Bento, Miguel A. San-Miguel, Roberta L. Ziolli, João B. L. Martins, Andre Sih, Carlton A. Taft

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 385 KB

english, 2008

23

Combined 13C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A

Sergio de Lazaro, Francinete Ramos Campos, Edson Rodrigues-Fo, Andersson Barison, Cristina Daolio, Antonio G. Ferreira, Victor Polo, Elson Longo, Juan Andrés

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 225 KB

english, 2008

24

Time-dependent DFT-PCM investigation of the photophysics of ESIPT-exhibiting benzazole dyes

Rodrigo Sebastian Iglesias, Leandra Franciscato Campo, Fabiano Severo Rodembusch, Valter Stefani

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 187 KB

english, 2008

25

Potential energy function from differential cross-section data: An inverse quantum scattering theory approach

N. H. T. Lemes, E. Borges, R. V. Sousa, J. P. Braga

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 149 KB

english, 2008

26

Molecular properties calculations using the q-integral method

Heibbe C. B. de Oliveira, Cristiano S. Esteves, Ricardo Gargano, Marco A. Chaer Do Nascimento, Luiz A. C. Malbouisson, Kleber C. Mundim

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 279 KB

english, 2008

27

DFT/PCM investigation of the Mn(II) chemical speciation in aqueous solution

Heitor Avelino de Abreu, Luciana Guimarães, Hélio Anderson Duarte

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 252 KB

english, 2008

28

Studies of molecular docking between fibroblast growth factor and heparin using generalized simulated annealing

Samuel Silva da Rocha Pita, Tácio Vinício Amorim Fernandes, Ernesto Raul Caffarena, Pedro Geraldo Pascutti

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 267 KB

english, 2008

29

Theoretical evidence of the Ni(III) participation in the chlorophenol oxidation on tetrasulphonated nickel phthalocyanine

Gloria I. Cárdenas-Jirón, Cristhian Berríos

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 528 KB

english, 2008

30

Electronic structure of CuXy (X = B, C, N, O, F; y = 0, +1, −1)

Luiz Fernando A. Ferrão, Orlando Roberto-Neto, Francisco B. C. Machado

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 199 KB

english, 2008

31

Rovibrational energies and spectroscopic constants of the H system in the electronic states 1Sσ, 7iσ, 5fπ, 5gπ, 6iπ, and 6iϕ

Alessandra S. Kiametis, Fábio M. Vieira, A. L. A. Fonseca, Geraldo M. e Silva, Ricardo Gargano

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 95 KB

english, 2008

32

Convergence of the generalized simulated annealing method with independent parameters for the acceptance probability, visitation distribution, and temperature functions

M. D. de Andrade, K. C. Mundim, L. A. C. Malbouisson

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 94 KB

english, 2008

33

Electrostatic properties of small molecules by means of atomic multipoles from the quantum theory of atoms in molecules

Eduardo F. F. Rodrigues, Eduardo L. de Sá, Roberto L. A. Haiduke

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 143 KB

english, 2008

34

Distribution of neutral prilocaine in a phospholipid bilayer: Insights from molecular dynamics simulations

Mónica Pickholz, Leonardo Fernandes Fraceto, Eneida de Paula

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 222 KB

english, 2008

35

Searching the global minimum of a peptide/bilayer potential energy surface by fast heating and cooling cycles of simulated annealing

C. A. Fuzo, J. R. M. Castro, L. Degrève

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 201 KB

english, 2008

36

Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory

J. M. Morbec, K. Capelle

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 114 KB

english, 2008

37

Temperature effects on polaron stability in polyacetylene

Wiliam Ferreira da Cunha, Pedro Henrique de Oliveira Neto, Ricardo Gargano, Geraldo Magela e Silva

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 754 KB

english, 2008

38

Torsional profile of 2,2,2-trifluoroethanol: A theoretical analysis with basis set extrapolation

Mauro B. de Amorim

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 132 KB

english, 2008

39

The electronic and optical properties of oligo(trans-1,2-di(2-thienyl)-1,3-butadiene): A theoretical study

Nei Marçal, Bernardo Laks

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 261 KB

english, 2008

40

Preface: Proceedings of the XIV Brazilian Symposium of Theoretical Cchemistry

Sylvio Canuto, Carlos E. Bielchowsky

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 36 KB

english, 2008

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