Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 9

Results: 26

Novel theoretical studies of the dehydrogenation of LiBH2NH3.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1358, doi. 10.1002/qua.24304

By:

Wang, Kun;
Zhang, Jian‐Guo;
Man, Tian‐Tian;
Wu, Man;
Zhang, Shao‐Wen;
Zhang, Tong‐Lai;
Yang, Li

Publication type:

Article

Reply to the comment by Vignale et al.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1424, doi. 10.1002/qua.24326

By:

Pan, Xiao‐Yin;
Sahni, Viraht

Publication type:

Article

Theoretical prediction for the structures of gas phase lithium oxide clusters: (Li2O) n ( n = 1-8).

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1264, doi. 10.1002/qua.24274

By:

Yuan, Yuan;
Cheng, Longjiu

Publication type:

Article

Computational studies of the corrosion-inhibition efficiency of iron by triazole surfactants.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1365, doi. 10.1002/qua.24310

By:

Touil, M'hamed;
Hajjaji, Najat;
Sundholm, Dage;
Rabaâ, Hassan

Publication type:

Article

An orbital localization criterion based on the topological analysis of the electron localization function.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1401, doi. 10.1002/qua.24332

By:

Oña, Ofelia B.;
Alcoba, Diego R.;
Tiznado, William;
Torre, Alicia;
Lain, Luis

Publication type:

Article

Cover Image, Volume 113, Issue 9.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. i, doi. 10.1002/qua.24439
Publication type:: Article

Recursion relations for the three-electron subsidiary integral W ( l, m, n; α, β, γ).

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1307, doi. 10.1002/qua.24284

By:

Li, Chun;
Wang, Liming;
Yan, Zong‐Chao

Publication type:

Article

Electronuclear multiconfiguration time-dependent hartree calculations on the confined H atom with mobile electron and nucleus.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1333, doi. 10.1002/qua.24295

By:

Skouteris, Dimitrios;
Laganà, Antonio

Publication type:

Article

Theoretical studies of the band structure and optoelectronic properties of ZnO xS1− x.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1285, doi. 10.1002/qua.24277

By:

Khan, Imad;
Ahmad, Iftikhar

Publication type:

Article

DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1384, doi. 10.1002/qua.24320

By:

Stanchev, Stancho;
Mitkov, Javor;
Georgieva, Maya;
Zlatkov, Alexander

Publication type:

Article

Electronic, spectra, and spin orbit interaction for FrAr van der Waals system.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1349, doi. 10.1002/qua.24302

By:

Berriche, Hamid

Publication type:

Article

Unified analytical treatment for calculation of the two-dimensional Franck-Condon factors using the duschinsky transformation.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1372, doi. 10.1002/qua.24313

By:

Mamedov, B. A.

Publication type:

Article

A density functional theory investigation on the formation mechanisms of DNA interstrand crosslinks induced by chloroethylnitrosoureas.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1299, doi. 10.1002/qua.24283

By:

Zhao, Li‐Jiao;
Ma, Xin‐Yan;
Zhong, Ru‐Gang

Publication type:

Article

Structure and cooperativity of the hydrogen bonds in sodium dihydrogen triacetate.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1394, doi. 10.1002/qua.24328

By:

Ahmed, Ashour A.;
Kühn, Oliver;
Hilal, Rifaat H.;
Shibl, Mohamed F.

Publication type:

Article

Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine···(H2O)2 complex: many body analysis of clusters and molecular electrostatic potential investigations.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1325, doi. 10.1002/qua.24287

By:

Kulkarni, Anant D.;
Rai, Dhurba;
Gejji, Shridhar P.;
Bartolotti, Libero J.;
Pathak, Rajeev K.

Publication type:

Article

Reconstructing interference fringes in slit experiments by complex quantum trajectories.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1253, doi. 10.1002/qua.24269

By:

Yang, Ciann‐Dong;
Su, Kuan‐Chang

Publication type:

Article

Inside Cover, Volume 113, Issue 9.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. iii, doi. 10.1002/qua.24440
Publication type:: Article

Theoretical computation of low-lying electronic states of HCNS: A CASPT2 study.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1416, doi. 10.1002/qua.24334

By:

Kong, Chui‐Peng;
Zhao, Zeng‐Xia;
Zhang, Hong‐Xing

Publication type:

Article

Theoretical study of novel porphyrins bearing electron donor-acceptor groups.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1376, doi. 10.1002/qua.24316

By:

Caicedo, Carolina;
Martínez, Ana;
Rivera, Ernesto

Publication type:

Article

Comment on 'density and physical current density functional theory' by Xiao-Yin Pan and Viraht Sahni.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1422, doi. 10.1002/qua.24327

By:

Vignale, Giovanni;
Ullrich, Carsten A.;
Capelle, Klaus

Publication type:

Article

A comparison of the effect of nanotube chirality and electronic properties on the π-π interaction of single-wall carbon nanotubes with pyrazinamide antitubercular drug.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1272, doi. 10.1002/qua.24275

By:

Saikia, Nabanita;
Deka, Ramesh C.

Publication type:

Article

Effect of metal cations [Li+, Na+, K+, Be2+, Mg2+, and Ca2+] on the structure of 2-(3′-hydroxy-2′-pyridyl)benzoxazole: A theoretical investigation.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1316, doi. 10.1002/qua.24286

By:

Yi, Pinggui;
Liu, Zhengjun;
Wang, Zhaoxu;
Yu, Xianyong;
Zhou, Jiming;
Hou, Bo;
Li, Qingzhong

Publication type:

Article

The role of benzoic acid in proline-catalyzed asymmetric michael addition: A density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1339, doi. 10.1002/qua.24297

By:

Shi, Hongwei;
Huang, Xiangui;
Liu, Guixia;
Yu, Kunqian;
Xu, Congying;
Li, Weihua;
Zeng, Bubing;
Tang, Yun

Publication type:

Article

Computational study of tautomerism and aromaticity in mono- and dithio-substituted tropolone.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1245, doi. 10.1002/qua.24268

By:

Paine, S. W.;
Salam, A.

Publication type:

Article

Is a MH (M = Be and Mg) radical a better electron donor in halogen-hydride interaction?: A theoretical comparison with HMH.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1293, doi. 10.1002/qua.24279

By:

Bai, Xiangbin;
Li, Qingzhong;
Li, Ran;
Cheng, Jianbo;
Li, Wenzuo

Publication type:

Article

Quantum chemistry studies of adenosine 2503 methylation by S-adenosylmethionine-dependent enzymes.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 9, p. 1409, doi. 10.1002/qua.24333

By:

Wang, Chunling;
Yang, Xiaoke;
Wang, Endong;
Li, Baiqing

Publication type:

Article

Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 9

Novel theoretical studies of the dehydrogenation of LiBH<sub>2</sub>NH<sub>3</sub>.

Reply to the comment by Vignale et al.

Theoretical prediction for the structures of gas phase lithium oxide clusters: (Li<sub>2</sub>O) <sub>n</sub> ( n = 1-8).

Computational studies of the corrosion-inhibition efficiency of iron by triazole surfactants.

An orbital localization criterion based on the topological analysis of the electron localization function.

Cover Image, Volume 113, Issue 9.

Recursion relations for the three-electron subsidiary integral W ( l, m, n; α, β, γ).

Electronuclear multiconfiguration time-dependent hartree calculations on the confined H atom with mobile electron and nucleus.

Theoretical studies of the band structure and optoelectronic properties of ZnO<sub> x</sub>S<sub>1− x</sub>.

DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines.

Electronic, spectra, and spin orbit interaction for FrAr van der Waals system.

Unified analytical treatment for calculation of the two-dimensional Franck-Condon factors using the duschinsky transformation.

A density functional theory investigation on the formation mechanisms of DNA interstrand crosslinks induced by chloroethylnitrosoureas.

Structure and cooperativity of the hydrogen bonds in sodium dihydrogen triacetate.

Structuring and destructuring effects along a pathway toward formation of zwitterionic glycine···(H<sub>2</sub>O)<sub>2</sub> complex: many body analysis of clusters and molecular electrostatic potential investigations.

Reconstructing interference fringes in slit experiments by complex quantum trajectories.

Inside Cover, Volume 113, Issue 9.

Theoretical computation of low-lying electronic states of HCNS: A CASPT2 study.

Theoretical study of novel porphyrins bearing electron donor-acceptor groups.

Comment on 'density and physical current density functional theory' by Xiao-Yin Pan and Viraht Sahni.

A comparison of the effect of nanotube chirality and electronic properties on the π-π interaction of single-wall carbon nanotubes with pyrazinamide antitubercular drug.

Effect of metal cations [Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Be<sup>2+</sup>, Mg<sup>2+</sup>, and Ca<sup>2+</sup>] on the structure of 2-(3′-hydroxy-2′-pyridyl)benzoxazole: A theoretical investigation.

The role of benzoic acid in proline-catalyzed asymmetric michael addition: A density functional theory study.

Computational study of tautomerism and aromaticity in mono- and dithio-substituted tropolone.

Is a MH (M = Be and Mg) radical a better electron donor in halogen-hydride interaction?: A theoretical comparison with HMH.

Quantum chemistry studies of adenosine 2503 methylation by S-adenosylmethionine-dependent enzymes.