Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 10

Results: 33

Molecular orientations at interfaces by extended polarizable continuum model.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2187, doi. 10.1002/qua.22507

By:

Wang, Jing‐Bo;
Ma, Jian‐Yi;
Li, Xiang‐Yuan

Publication type:

Article

The Fourier grid Hamiltonian method for calculating vibrational energy levels of triatomic molecules.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2268, doi. 10.1002/qua.22547

By:

Sarkar, Pranab;
Ahamed, Basir

Publication type:

Article

A model investigation of ab initio geometries for identity and nonidentity substitution with three-center four- and three-electron transition states.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2242, doi. 10.1002/qua.22529

By:

Buck, Henk M.

Publication type:

Article

The nature and magnitude of specific halogen bonds between iodo-perfluorobenzene and heterocyclic systems.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2352, doi. 10.1002/qua.22520

By:

Lu, Junming;
Zhang, Bo;
Deng, Qingming;
Wang, Jinan;
Lu, Yunxiang;
Zhu, Weiliang

Publication type:

Article

Characterization of acidity in [B], [Al], and [Ga] isomorphously substituted ZSM-5: Embedded DFT/UFF approach.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2275, doi. 10.1002/qua.22531

By:

Jungsuttiwong, Siriporn;
Lomratsiri, Jarun;
Limtrakul, Jumras

Publication type:

Article

Exploring concerted effects of base pairing and stacking on the excited-state nature of DNA oligonucleotides by DFT and TD-DFT studies.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2366, doi. 10.1002/qua.22524

By:

Ai, Yue‐Jie;
Cui, Gang‐Long;
Fang, Qiu;
Fang, Wei‐Hai;
Luo, Yi

Publication type:

Article

Density functional study of Ag.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2428, doi. 10.1002/qua.22535

By:

Zhao, Shuang;
Ren, Yunlai;
Ren, Yunli;
Wang, Jianji;
Yin, Weiping

Publication type:

Article

Ab initio and DFT study of the electronic structures and spectroscopic properties of pyrene ligands and their cyclometalated complexes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2258, doi. 10.1002/qua.22546

By:

Yang, Bao‐Zhu;
Zhou, Xin;
Liu, Tao;
Bai, Fu‐Quan;
Zhang, Hong‐Xing

Publication type:

Article

A density functional theory study on diazotization and nitration of 3,5-diamino-1,2,4-triazole.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2332, doi. 10.1002/qua.22517

By:

Lian, Peng;
Lai, Wei‐Peng;
Wang, Bo‐Zhou;
Ge, Zhong‐Xue;
Xue, Yong‐Qiang

Publication type:

Article

Theoretical study on the mechanism of the DNA repair protein Fpg.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2454, doi. 10.1002/qua.22447

By:

Zheng, Jun‐Hua;
Tan, Hong‐Wei;
Chen, Guang‐Ju

Publication type:

Article

A relationship between atomic correlation energy of neutral atoms and generalized entropy.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2390, doi. 10.1002/qua.22541

By:

Grassi, A.

Publication type:

Article

A DFT study of determination of the reactive sites of the acetylcholine and its agonists: In the gas phase and dielectric medium.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2464, doi. 10.1002/qua.22512

By:

Serdaroğlu, Goncagül

Publication type:

Article

Entropic functionals of Laguerre polynomials and complexity properties of the half-line Coulomb potential.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2283, doi. 10.1002/qua.22552

By:

Sánchez‐Moreno, P.;
Omiste, J. J.;
Dehesa, J. S.

Publication type:

Article

Gas-phase reaction mechanism of Pd.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2359, doi. 10.1002/qua.22523

By:

Ding, Ning;
Zhang, Shi‐Guo

Publication type:

Article

Density functional theory study of the structure and energetics of negatively charged oligopyrroles.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2295, doi. 10.1002/qua.22659

By:

Dai, Yafei;
Chowdhury, Sugata;
Blaisten‐Barojas, Estela

Publication type:

Article

Attosecond quantum fluid dynamics of H.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2324, doi. 10.1002/qua.22516

By:

Vikas

Publication type:

Article

Spectroscopic investigations on BH.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2171, doi. 10.1002/qua.22493

By:

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

Publication type:

Article

A new insight on the role of Mg in calcite.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2436, doi. 10.1002/qua.22538

By:

Stashans, Arvids;
Chamba, Gaston

Publication type:

Article

Theoretical study of mechanism of extraction reaction between silylene carbene and its derivatives and ethylene oxide.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2306, doi. 10.1002/qua.22439

By:

Lu, Xiu Hui;
Che, Xin;
Han, Jun Feng;
Shi, Le Yi;
Lian, Zhen Xia

Publication type:

Article

Multipole expansions of orbital products about an intermediate center.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2221, doi. 10.1002/qua.22511

By:

Talman, James D.

Publication type:

Article

Is fullerene C.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2398, doi. 10.1002/qua.22551

By:

Mazurek, Aleksander P.;
Sadlej‐Sosnowska, Nina

Publication type:

Article

Structural and solvent effects on the spectroscopic properties of 1, 8-naphthalimide derivatives: A density functional study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2234, doi. 10.1002/qua.22522

By:

Qi, Qi;
Ha, Yongquan;
Sun, Yueming

Publication type:

Article

Role of OH bonding in catalytic activity of Nb.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2251, doi. 10.1002/qua.22544

By:

Hirate, H.;
Sawai, H.;
Yukawa, H.;
Morinaga, M.

Publication type:

Article

Theoretical study on the interaction of neutral and charged Ti.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2416, doi. 10.1002/qua.22526

By:

Cao, Lu‐Jie;
Ai, Hong‐Qi;
Zheng, Li‐Ming;
Wang, Su‐Na;
Zhou, Mei‐Juan;
Liu, Ji‐Feng;
Zhang, Chong

Publication type:

Article

Electronic structures and spectra of symmetric meso-substituted porphyrin: DFT and TDDFT-PCM investigations.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2340, doi. 10.1002/qua.22519

By:

Venkataramanan, Natarajan Sathiyamoorthy;
Suvitha, Ambigapathy;
Nejo, Hitoshi;
Mizuseki, Hiroshi;
Kawazoe, Yoshiyuki

Publication type:

Article

A screened hybrid density functional study on energetic complexes: Metal carbohydrazide nitrates.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2311, doi. 10.1002/qua.22449

By:

Huang, Huisheng;
Zhang, Tonglai;
Zhang, Jianguo;
Wang, Liqiong

Publication type:

Article

Quantum fidelity for analyzing atoms and fragments in molecule: Application to similarity, chirality, and aromaticity.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2196, doi. 10.1002/qua.22510

By:

Luzanov, Anatoliy V.

Publication type:

Article

Generalized Foster's identities.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2228, doi. 10.1002/qua.22521

By:

Cinkir, Zubeyir

Publication type:

Article

A mechanism of the 1,3-dipolar cycloaddition between the hydrogen nitryl HNO.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2378, doi. 10.1002/qua.22532

By:

Berski, Slawomir;
Latajka, Zdzislaw

Publication type:

Article

Kernel energy method applied to an energetic nitrate ester.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2180, doi. 10.1002/qua.22503

By:

Huang, Lulu;
Massa, Lou

Publication type:

Article

Spin quenching of transition metals deposited on MgO insulator and CdO semiconductor density functional calculations.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2444, doi. 10.1002/qua.22543

By:

Shalabi, A. S.;
Aal, S. Abdel;
Abdel Halim, W. S.;
Ghonaim, M. S.

Publication type:

Article

Half rotations leading to retention of stereochemistry in epoxide ring opening by selenocyanate ion: Insights from DFT modeling.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2317, doi. 10.1002/qua.22514

By:

Kalaiselvan, Anbarasan;
Muthukumar, Kaliappan;
Senthilnathan, Dhurairajan;
Maldivi, Pascale;
Venuvanalingam, Ponnambalam

Publication type:

Article

The lithium-orientation effect on the hyperpolarizability in the short zigzag-edged monolithiated aza-Möbius graphene ribbon [2,7] isomers.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2406, doi. 10.1002/qua.22525

By:

Wang, Yin‐Feng;
Wang, Yi;
Li, Zhi‐Ru;
Li, Zhuo;
Xu, Hong‐Liang;
Sun, Chia‐Chung

Publication type:

Article