Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 12

Results: 52

Theoretical study with vibration-rotation and dipole moment calculations of quartet states of the CrCl molecule.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2960, doi. 10.1002/qua.22602

By:

Hamdan, A.;
Korek, M.

Publication type:

Article

The gas-phase H-abstraction reactions of CCl3H with CX1X2•− (X1X2 = HF, HCl, HBr, HI, FF, ClCl, BrBr, and II), a DFT study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3048, doi. 10.1002/qua.22642

By:

Liang, Jun‐Xi;
Geng, Zhi‐Yuan;
Wang, Yong‐Cheng

Publication type:

Article

The complexant shape effect on first (hyper)polarizability of alkalides Li+(NH2CH3)4M− (M = Li, Na, and K).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3174, doi. 10.1002/qua.22613

By:

Xu, Hong‐Liang;
Wang, Fang‐Fang;
Chen, Wei;
Yu, Guang‐Tao

Publication type:

Article

Charge transfer associated with the physical process of hardness equalization and the chemical event of the molecule formation and the dipole moments.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2811, doi. 10.1002/qua.22653

By:

Ghosh, Dulal C.;
Islam, Nazmul

Publication type:

Article

Intrinsic minimal atomic basis representation of molecular electronic wavefunctions.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2851, doi. 10.1002/qua.22767

By:

Laikov, Dimitri N.

Publication type:

Article

Erratum: Ring signatures for benzenoids with up to seven rings, Part 1: Catacondensed systems.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3252, doi. 10.1002/qua.22550

By:

Randić, Milan;
Balaban, Alexandru T.

Publication type:

Article

Exploration of the (ethanol)4-water heteropentamers potential energy surface by simulated annealing and Ab initio molecular dynamics.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3080, doi. 10.1002/qua.22664

By:

Mejía, Sol M.;
Orrego, Juan F.;
Espinal, Juan F.;
Fuentealba, Patricio;
Mondragón, Fanor

Publication type:

Article

A novel 2D graphical representation of protein sequence based on individual amino acid.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2835, doi. 10.1002/qua.22709

By:

Yu, Jia‐Feng;
Sun, Xiao;
Wang, Ji‐Hua

Publication type:

Article

Reinvestigation of intramolecular hydrogen bond in malonaldehyde derivatives: An ab initio, AIM and NBO study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3040, doi. 10.1002/qua.22635

By:

Nowroozi, A.;
Raissi, H.;
Hajiabadi, H.;
Jahani, P. Mohammadzadeh

Publication type:

Article

Using neural networks to solve nonlinear differential equations in atomic and molecular physics.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2732, doi. 10.1002/qua.22572

By:

Caetano, C.;
Reis, J. L.;
Amorim, J.;
Lemes, M. Ruv;
Pino, A. Dal

Publication type:

Article

Theoretical analysis on the hydrogen bonding and reactivity that associated with the proton transfer reaction of carboxylic acid dimers and their monosulfur derivatives.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3017, doi. 10.1002/qua.22617

By:

Wu, Dongling;
Jia, Dianzeng

Publication type:

Article

Quantum-chemical, IR, NMR, and X-ray diffraction studies on 2-(4-chlorophenyl)-1-methyl- 1 H-benzo[ d]imidazole.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3112, doi. 10.1002/qua.22697

By:

Özdemi̇r, Namik;
Eren, Bi̇lge;
Di̇nçer, Muharrem;
Bekdemi̇r, Yunus

Publication type:

Article

Computational study on the characteristics of the interaction in linear urea clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3184, doi. 10.1002/qua.22628

By:

Esrafili, Mehdi D.;
Beheshtian, Javad;
Hadipour, Nasser L.

Publication type:

Article

Study of the orbital hardness and the Kohn-Sham radius on single monoatomic anions.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3097, doi. 10.1002/qua.22679

By:

Barrera, Mauricio

Publication type:

Article

Theoretical study of tetrahydrofuran: Comparative investigation of spectroscopic and structural properties between gas and liquid phases.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2914, doi. 10.1002/qua.22587

By:

Tunes da Silva, Larissa;
dos Santos Politi, José Roberto;
Gargano, Ricardo

Publication type:

Article

The hydrogen atom in a semi-infinite space with an elliptical cone boundary.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2882, doi. 10.1002/qua.22569

By:

Méndez‐Fragoso, R.;
Ley‐Koo, E.

Publication type:

Article

Theoretical investigation on the mechanism and kinetics of OH radical with ethylbenzene.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3125, doi. 10.1002/qua.22751

By:

Huang, Mingqiang;
Wang, Zhenya;
Hao, Liqing;
Zhang, Weijun

Publication type:

Article

Decay rates of select magnetic quadrupole transitions in helium.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2820, doi. 10.1002/qua.22670

By:

Alexander, S. A.;
Coldwell, R. L.

Publication type:

Article

Effective potential energy curves of H2 molecule evolving in a strong time-dependent magnetic field.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3135, doi. 10.1002/qua.22784

By:

Vikas

Publication type:

Article

Substituent and solvent effects on the structural bioactivity and anticancer characteristic of catechin as a bioactive constituent of green tea.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2771, doi. 10.1002/qua.22612

By:

Monajjemi, M.;
Khosravi, M.;
Honarparvar, B.;
Mollaamin, F.

Publication type:

Article

Glyoxal oligomers: A computational study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3057, doi. 10.1002/qua.22652

By:

Solimannejad, Mohammad;
Massahi, Shokofeh;
Alkorta, Ibon

Publication type:

Article

Theoretical study on two types of weak interactions between methylenecyclopropane and XY (X, Y = H, F, Cl, and Br).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3070, doi. 10.1002/qua.22663

By:

Li, Xiaoyan;
Meng, Lingpeng;
Zeng, Yanli;
Zhang, Xueying;
Zheng, Shijun

Publication type:

Article

Theoretical investigation of molecular interactions in dioxane and water using hydrogen bonding model and density functional method.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2972, doi. 10.1002/qua.22605

By:

Chaudhari, Ajay;
Naganathappa, Mahadevappa;
Shinde, M.N.;
Kumbharkhane, A. C.

Publication type:

Article

A new property of atom energies.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2727, doi. 10.1002/qua.22553

By:

Pearson, Ralph G.

Publication type:

Article

Determination of some descriptors of the real world working on the fundamental identity of the basic concept and the origin of the electronegativity and the global hardness of atoms. Part 2: Computation of the dipole moments of some heteronuclear diatomics

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2802, doi. 10.1002/qua.22651

By:

Ghosh, Dulal C.;
Islam, Nazmul

Publication type:

Article

Atomic term symbols via partitioning techniques.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2844, doi. 10.1002/qua.22765

By:

Olson, John A.

Publication type:

Article

Theoretical considerations on the hydrolysis of 2-dichloromethylbenzimidazole.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2868, doi. 10.1002/qua.22776

By:

Pop, Raluca;
Medeleanu, Mihai;
Csunderlik, Carol

Publication type:

Article

NH···S and SH···N intramolecular hydrogen bond in β-thioaminoacrolein: A quantum chemical study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3008, doi. 10.1002/qua.22615

By:

Nowroozi, A.;
Roohi, H.;
Poorsargol, M.;
Jahani, P. Mohammadzadeh;
Hajiabadi, H.;
Raissi, H.

Publication type:

Article

Calculating electron binding energies for quadratic fermion Hamiltonian by virtue of the IEO method.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2910, doi. 10.1002/qua.22581

By:

Fan, Hong‐Yi;
Yuan, Hong‐Chun;
Chen, Jun‐hua

Publication type:

Article

Hydrogen bond cooperativity in dimers of hydroxamic acids.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2931, doi. 10.1002/qua.22592

By:

Kaur, Damanjit;
Kohli, Ruchi

Publication type:

Article

Unconventional H-bonds: SH···N interaction.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3196, doi. 10.1002/qua.22637

By:

Solimannejad, Mohammad;
Scheiner, Steve

Publication type:

Article

Electronic quantum motions in hydrogen molecule ion.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2980, doi. 10.1002/qua.22608

By:

Yang, Ciann‐Dong;
Weng, Hung‐Jen

Publication type:

Article

Insight into Markovnikov regioselectivity rule via molecular face and ABEEM-σπ theory.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2778, doi. 10.1002/qua.22619

By:

Ding, Yan‐Li;
Mu, Ji‐Rong;
Wang, Chun‐Hui;
Yang, Zhong‐Zhi

Publication type:

Article

MRCI investigations on dissociation energy and molecular constants of BCl(X1Σ+) radical.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2825, doi. 10.1002/qua.22699

By:

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

Publication type:

Article

On Randić indices of trees, unicyclic graphs, and bicyclic graphs.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2760, doi. 10.1002/qua.22596

By:

Du, Zhibin;
Zhou, Bo

Publication type:

Article

Theoretical investigation on chiral cinchona alkaloid salts-catalyzed asymmetric epoxidation of cyclic enones.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2874, doi. 10.1002/qua.22567

By:

Lu, Nan;
Mi, Shizhen;
Chen, Dezhan;
Zhang, Guiqiu

Publication type:

Article

A 'classical' trajectory driven nuclear dynamics by a parallelized quantum-classical approach to a realistic model Hamiltonian of benzene radical cation.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2741, doi. 10.1002/qua.22578

By:

Sardar, Subhankar;
Paul, Amit Kumar;
Sharma, Rahul;
Adhikari, Satrajit

Publication type:

Article

The DFT study on mechanisms for NCO with C2H5 reaction.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2922, doi. 10.1002/qua.22589

By:

Pan, Ya‐Ru;
Tang, Yi‐Zhen;
Sun, Jing‐Yu;
Sun, Hao;
Wang, Rong‐Shun

Publication type:

Article

Book Review.

Published in:

2011

By:

Massa, Lou

Publication type:

Book Review

Structural properties and the effect of 2,6-diaminoanthraquinone on G-tetrad, non-G-tetrads, and mixed tetrads-A density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3239, doi. 10.1002/qua.22720

By:

Deepa, P.;
Kolandaivel, P.;
Senthilkumar, K.

Publication type:

Article

Computational chemistry and molecular simulations of phosphoric acid.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3212, doi. 10.1002/qua.22702

By:

Li, Shuo;
Fried, J. R.;
Sauer, Jeremy;
Colebrook, John;
Dudis, Douglas S.

Publication type:

Article

Theoretical study of mechanism of extraction reaction between germylene carbene and its derivatives and thiirane.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3024, doi. 10.1002/qua.22621

By:

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

Publication type:

Article

Direct dynamics study on mechanism and kinetics of the biradical self-reaction of HOO.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3029, doi. 10.1002/qua.22632

By:

Zhang, Yue;
Zhang, Tianlei;
Wang, Wenliang

Publication type:

Article

Electronic structure and stability of C86 fullerene Isolated-Pentagon-Rule isomers.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2966, doi. 10.1002/qua.22603

By:

Khamatgalimov, Ayrat R.;
Kovalenko, Valeri I.

Publication type:

Article

Transport properties of two-dimensionally fused zinc porphyrins from linear-response approach.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3230, doi. 10.1002/qua.22717

By:

Yamaguchi, Yoichi

Publication type:

Article

A density functional study of the interaction of dihydrogen with Mo N clusters ( N = 2-8). Adsorption and dissociation of H2 and cluster reconstruction after desorption.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3201, doi. 10.1002/qua.22683

By:

Granja, Faustino Aguilera;
Diez, Reinaldo Pis

Publication type:

Article

Semiempirical hyperfine structure and ab initio isotope shift predictions in Zr II.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3000, doi. 10.1002/qua.22614

By:

Bouazza, Safa

Publication type:

Article

Theoretical study on the reactions of Nb and Nb+ with CO2 in gas phase.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2898, doi. 10.1002/qua.22580

By:

Han, De‐Man;
Dai, Guo‐Liang;
Chen, Hao;
Wang, Yong;
Zhong, Ai‐Guo;
Lin, Cai‐Ping;
Chen, Dan

Publication type:

Article

Bonding characters of M-Cd4Te4 and M-Cd3Te3 (M = Cr, Cu, Ag, Al, Cd, and Zn) clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 3167, doi. 10.1002/qua.22573

By:

Xu, Shuhong;
Wang, Chunlei;
Cui, Yiping

Publication type:

Article

The quantum divided basins: A new class of quantum subsystems.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2788, doi. 10.1002/qua.22629

By:

Heidarzadeh, Farnaz;
Shahbazian, Shant

Publication type:

Article