Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 3

Results: 24

Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 513, doi. 10.1002/qua.21355

By:

Moreira, Rafael Y. O.;
Brasil, Davi S. B.;
Alves, Cláudio N.;
Guilhon, Giselle M. S. P.;
Santos, Lourivaldo S.;
Arruda, Mara S. P.;
Müller, Adolfo H.;
Barbosa, Patrícia S.;
Abreu, Alcicley S.;
Silva, Edilene O.;
Rumjanek, Victor M.;
Souza, Jaime;
da Silva, Albérico B. F.;
Santos, Regina H. de A.

Publication type:

Article

Solvation of excess electrons trapped in charge pockets on hydrated molecular surfaces.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 567, doi. 10.1002/qua.21377

By:

Jalbout, Abraham F.;
Contreras‐Torres, Flavio;
Castillo, R. Del

Publication type:

Article

Localized electron traps on extended molecular surfaces.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 584, doi. 10.1002/qua.21425

By:

Jalbout, Abraham F.

Publication type:

Article

Density functional computational studies on the glucose and glycine Maillard reaction: Formation of the Amadori rearrangement products.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 589, doi. 10.1002/qua.21438

By:

Jalbout, Abraham F.;
Roy, Amlan K.;
Shipar, Abul Haider;
Ahmed, M. Samsuddin

Publication type:

Article

Ammoniated solvation of excess electrons on molecular surfaces.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 532, doi. 10.1002/qua.21451

By:

Jalbout, Abraham F.

Publication type:

Article

Trapping excess electrons in charge pockets on molecular surfaces in an argon matrix.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 576, doi. 10.1002/qua.21452

By:

Jalbout, Abraham F.

Publication type:

Article

Decomposition of deformation density into orbital components.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 415, doi. 10.1002/qua.21453

By:

Pakiari, A. H.;
Fakhraee, S.;
Azami, S. M.

Publication type:

Article

Theoretical study of hydrogen-bonded complexes of benzene with hydrides of astrochemical interest.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 423, doi. 10.1002/qua.21534

By:

Nait Achour, M.;
Belmecheri, M. R.;
Berthier, G.;
Savinelli, R.

Publication type:

Article

Monte Carlo computation of ground-state energy derivatives.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 493, doi. 10.1002/qua.21536

By:

Vrbik, Jan

Publication type:

Article

Kirchhoff index of linear hexagonal chains.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 503, doi. 10.1002/qua.21537

By:

Yang, Yujun;
Zhang, Heping

Publication type:

Article

A molecular orbital explanation for the B&bond;N bond shortening in H<sub>3</sub>BNH<sub>3</sub> on going from the gaseous to the solid state.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 544, doi. 10.1002/qua.21538

By:

Mohri, Fumihito;
Granovsky, Alexander A.

Publication type:

Article

Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 472, doi. 10.1002/qua.21540

By:

Ishimoto, Takayoshi;
Tachikawa, Masanori;
Nagashima, Umpei

Publication type:

Article

The symmetry group of nonrigid tetramethylsilane.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 440, doi. 10.1002/qua.21509

By:

Reza Darafsheh, Mohammad;
Reza Ashrafi, Ali;
Darafsheh, Arash

Publication type:

Article

Improving the TDDFT calculation of low-lying excited states for polycyclic aromatic hydrocarbons using the Tamm–Dancoff approximation.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 430, doi. 10.1002/qua.21510

By:

Wang, Yi‐Lei;
Wu, Guo‐Shi

Publication type:

Article

A combined computational and experimental approach for investigating a hydrogen-bonded supermolecular compound comprising benzimidazole and malonic acid.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 521, doi. 10.1002/qua.21511

By:

Jian, Fang‐Fang;
Zhao, Pu‐Su;
Li, Yu‐Feng;
Wang, Xian;
Yu, Qing

Publication type:

Article

Characterization of the N&bond;H···O&dbond;N and N&bond;H···N&dbond;O H-bonds in nitrosamine dimers.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 462, doi. 10.1002/qua.21512

By:

Roohi, H.;
Gholipour, Y.

Publication type:

Article

Numerical calculation of overlap and kinetic integrals in prolate spheroidal coordinates. II.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 487, doi. 10.1002/qua.21515

By:

Romanowski, Zbigniew

Publication type:

Article

Kinetics of decomposition pathways of an energetic GZT molecule.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 482, doi. 10.1002/qua.21523

By:

Liu, Min‐Hsien;
Cheng, Sou‐Ro;
Cheng, Ken‐Fa;
Chen, Cheng

Publication type:

Article

Theoretical electronic structure of the molecule ScBr.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 456, doi. 10.1002/qua.21524

By:

Korek, M.;
Hamdan, A.

Publication type:

Article

Interactions of aminomethylphosphonic acid and sarcosine with montmorillonite interlayer surfaces.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 538, doi. 10.1002/qua.21525

By:

Rennig, Amanda;
Slutter, Annette;
Tribe, Lorena

Publication type:

Article

Stability, structural properties, and dissociation pathways of silylidyne-amines RSiN and silylidyne-phosphanes RSiP (R = F, Cl).

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 447, doi. 10.1002/qua.21528

By:

Bhattacharyya, I.;
Bera, N. C.;
Das, A. K.

Publication type:

Article

The effect of methyl group on the cooperativity between three types of hydrogen bond: O&bond;H···O, C&bond;H···O, and O&bond;H···π.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 558, doi. 10.1002/qua.21531

By:

Li, Qingzhong;
An, Xiulin;
Luan, Feng;
Li, Wenzou;
Gong, Baoan;
Cheng, Jianbo;
Sun, Jiazhong

Publication type:

Article

Periodicity in proton conduction along a H-bonded chain. Application to biomolecules.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 607, doi. 10.1002/qua.21532

By:

Isaev, Alexander;
Kar, Tapas;
Scheiner, Steve

Publication type:

Article

Formation of simple organic molecules in the interstellar medium.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 3, p. 598, doi. 10.1002/qua.21533

By:

Jalbout, Abraham F.;
Contreras‐Torres, Flavio F.;
De Leon, Aned

Publication type:

Article