Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 1

Results: 19

Computational investigation of wave packet scattering in the complex plane: Numerical analytic continuation techniques.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 60, doi. 10.1002/qua.22412

By:

Rowland, Brad A.;
Wyatt, Robert E.

Publication type:

Article

Quantum molecular dynamics.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 1, doi. 10.1002/qua.22371

By:

Ritchie, Burke

Publication type:

Article

Effects of different basis sets and donor-acceptor groups on linear and second-order nonlinear optical properties and molecular frontier orbital energies.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 130, doi. 10.1002/qua.22416

By:

Avci, Davut;
Başoğlu, Adi̇l;
Atalay, Yusuf

Publication type:

Article

Theoretical study on influence of ligand and solvent to CdS clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 156, doi. 10.1002/qua.22427

By:

Xu, Shuhong;
Wang, Chunlei;
Cui, Yiping

Publication type:

Article

Density functional investigations of endohedral metallofullerenes TM@C (TM = Mn, Fe, Co, Ni, Cu, and Zn).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 96, doi. 10.1002/qua.22393

By:

Yue, Yun;
Li, Xiao‐Jun

Publication type:

Article

Spectroscopic investigations on HBr (XΠ) ion using CCSD(T) theory in combination with cc-pV5Z basis set.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 52, doi. 10.1002/qua.22409

By:

Shi, De‐Heng;
Liu, Hui;
Sun, Jin‐Feng;
Liu, Yu‐Fang;
Zhu, Zun‐Lue

Publication type:

Article

A theoretical analysis of topography and molecular parameters of the CFCl···O complex: Linear and bifurcate halogen-oxygen bonding interactions.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 111, doi. 10.1002/qua.22397

By:

de Oliveira, Boaz Galdino;
de Araújo, Regiane de Cássia Maritan Ugulino;
Leite, Elisa Soares;
Ramos, Mozart Neves

Publication type:

Article

A density functional investigation of the reaction mechanism of HO + HCNO.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 165, doi. 10.1002/qua.22745

By:

Mu, Dan;
Kong, Wei‐Xin;
Wang, Song

Publication type:

Article

An ONIOM and DFT study of water adsorption on rutile TiO (110) cluster.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 174, doi. 10.1002/qua.22400

By:

Erdogan, Rezan;
Fellah, Mehmet Ferdi;
Onal, Isik

Publication type:

Article

Whether electronegativity and hardness are manifest two different descriptors of the one and the same fundamental property of atoms-A quest.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 40, doi. 10.1002/qua.22415

By:

Ghosh, Dulal C.;
Islam, Nazmul

Publication type:

Article

Spin-free quantum electronic structure: Its second quantization and para-Fermionics.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 76, doi. 10.1002/qua.22426

By:

Klein, D. J.

Publication type:

Article

Bond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 8, doi. 10.1002/qua.22392

By:

Marrero‐Ponce, Yovani;
Martínez, Eugenio R.;
Casañola‐Martín, Gerardo M.;
Pérez‐Giménez, Facundo;
Díaz, Yunaimy Echevería;
Garcia‐Domenech, Ramon;
Rodriguez Brogues, José E.

Publication type:

Article

DFT performance for the hole transfer parameters in DNA π stacks.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 191, doi. 10.1002/qua.22419

By:

Félix, Martín;
Voityuk, Alexander A.

Publication type:

Article

Broder and Karlin's formula for hitting times and the Kirchhoff Index.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 35, doi. 10.1002/qua.22396

By:

Palacios, José Luis;
Renom, José M.

Publication type:

Article

CASPT2 study on low-lying states of HBN and HNB radicals.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 123, doi. 10.1002/qua.22410

By:

Li, Wen‐Zuo;
Cheng, Jian‐Bo;
Li, Qing‐Zhong;
Gong, Bao‐An;
Sun, Jia‐Zhong

Publication type:

Article

Nonlinear optical properties of the M @ C endohedrals (M = Cs, Li, and Na).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 148, doi. 10.1002/qua.22418

By:

Yaghobi, M.;
Koohi, A.

Publication type:

Article

A comparison of the stereodynamics between C(D) H and C(D) HD reactions.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 117, doi. 10.1002/qua.22399

By:

Kang, Lihua

Publication type:

Article

Density functional theory study of geometry and stability of small Zr ( n = 2-10) clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 182, doi. 10.1002/qua.22402

By:

Wang, Xiao‐Qing;
Jiang, Zhen‐Yi;
Li, Jun‐Qian;
He, Qing‐Li;
Chu, San‐Yan

Publication type:

Article

Comparative theoretical study of the electron affinities of the alkaline-earth clusters: Be, Mg, and Ca ( n = 2, 3).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 1, p. 103, doi. 10.1002/qua.22387

By:

Díaz‐Torrejón, C. C.;
Espinosa‐Magaña, F.;
Kaplan, Ilya G.

Publication type:

Article