Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 14

Results: 56

Theoretical investigation on the IR spectra of four-membered silicon oxide ring.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3755, doi. 10.1002/qua.22900

By:

Mhin, Byung Jin;
Seo, Hyun‐Il;
Kim, Seung‐Joon

Publication type:

Article

Zinc selenide nanoclusters: Static dipole polarizability and electronic properties.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3888, doi. 10.1002/qua.22933

By:

Mohajeri, Afshan;
Alipour, Mojtaba

Publication type:

Article

Charge-transfer transitions and optic spectra of chromites: A model computation.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3864, doi. 10.1002/qua.22904

By:

Zenkov, Andrei V.

Publication type:

Article

Calculation of dissociation constants and chemical hardness of some biologically important molecules: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3961, doi. 10.1002/qua.22870

By:

Vyas, Nidhi;
Ojha, Animesh K.

Publication type:

Article

Book review.

Published in:

2011

By:

Li, Xue

Publication type:

Book Review

Comparative study of XO···ClF and XS···ClF (X = H, CH3, and F) halogen-bonded complexes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3856, doi. 10.1002/qua.22841

By:

Li, Qingzhong;
Jing, Bo;
Liu, Zhenbo;
Li, Wenzuo;
Cheng, Jianbo;
Gong, Baoan;
Sun, Jiazhong

Publication type:

Article

Theoretical study on the smallest endohedral metallofullerenes: TM@C20 (TM = Ce and Gd).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3786, doi. 10.1002/qua.22908

By:

Wu, Julong;
Sun, Zhicheng;
Li, Xiaojun;
Ma, Bing;
Tian, Maosheng;
Li, Shirong

Publication type:

Article

Interplay of intramolecular hydrogen bonds, OH orientations, and symmetry factors in the stabilization of polyhydroxybenzenes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3701, doi. 10.1002/qua.22845

By:

Mammino, Liliana;
Kabanda, Mwadham M.

Publication type:

Article

On the optical, electronic, and structural properties of zinc sulfide nanoclusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3841, doi. 10.1002/qua.22771

By:

Mohajeri, Afshan;
Alipour, Mojtaba

Publication type:

Article

Substituent effect on structure, electron density, and intramolecular hydrogen bonding in nitroso-oxime methane.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3505, doi. 10.1002/qua.22793

By:

Yoosefian, Mehdi;
Raissi, Heidar;
Nadim, Emad Saleh;
Farzad, Farzaneh;
Fazli, Mustapha;
Karimzade, Elham;
Nowroozi, Alireza

Publication type:

Article

DFT and Ab initio computational study on the reactivity sites of the GABA and its agonists, such as CACA, TACA, DABA, and muscimol: In the gas phase and dielectric media.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3938, doi. 10.1002/qua.22809

By:

Serdaroğlu, Goncagül

Publication type:

Article

Fast generation of broken-symmetry states in a large system including multiple iron-sulfur assemblies: Investigation of QM/MM energies, clusters charges, and spin populations.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3949, doi. 10.1002/qua.22849

By:

Greco, Claudio;
Fantucci, Piercarlo;
Ryde, Ulf;
Gioia, Luca de

Publication type:

Article

Comparative semiempirical and DFT study of styrylnaphthalenes and styrylquinolines and their photocyclization products.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3673, doi. 10.1002/qua.22797

By:

Budyka, Mikhayl F.;
Oshkin, Ilia V.

Publication type:

Article

Possibility of proton passage through all metal aromatic Al42− ring in HAl4−.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3816, doi. 10.1002/qua.22932

By:

Satpati, Priyadarshi

Publication type:

Article

O-loss photodissociation of the OCS+ ion in the low-lying electronic states studied using multiconfiguration second-order perturbation theory.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3578, doi. 10.1002/qua.22903

By:

Dong, Hua;
Chen, Bo‐Zhen;
Huang, Ming‐Bao;
Chang, Hai‐Bo

Publication type:

Article

Near-exact supersymmetric partner potentials: Construction and exploitation.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3597, doi. 10.1002/qua.22925

By:

Mukherjee, Neetik;
Pathak, Ranjit K.;
Bhattacharyya, Kamal

Publication type:

Article

Toward the modeling of the NO2(2 A″) manifold.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3776, doi. 10.1002/qua.22907

By:

Mota, V. C.;
Caridade, P. J. S. B.;
Varandas, A. J. C.

Publication type:

Article

Theoretical study of solvent influence on the electronic absorption and emission spectra of kynurenine.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3799, doi. 10.1002/qua.22929

By:

Benassi, Enrico;
Sherin, Peter S.

Publication type:

Article

Electron pair density information measures in atomic systems.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3497, doi. 10.1002/qua.22792

By:

Sagar, Robin P.;
Laguna, Humberto G.;
Guevara, Nicolais L.

Publication type:

Article

Theoretical study on the solvent effect of the nitrosyl cation (NO+) generating reaction.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3571, doi. 10.1002/qua.22877

By:

Lian, Peng;
Lai, Wei‐Peng;
Cai, Hua‐Qiang;
Qiu, Shaojun;
Wang, Bo‐Zhou;
Lv, Jian;
Xue, Yong‐Qiang

Publication type:

Article

Kondo-like resonance in ZnO:Eu.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3831, doi. 10.1002/qua.22660

By:

Blanca‐Romero, A.;
Berrondo, M.;
Rivas‐Silva, J. F.

Publication type:

Article

Theoretical study of hydrogenated tetrahedral aluminum clusters.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3548, doi. 10.1002/qua.22848

By:

Ichikawa, Kazuhide;
Ikeda, Yuji;
Wagatsuma, Ayumu;
Watanabe, Kouhei;
Szarek, Paweł;
Tachibana, Akitomo

Publication type:

Article

Theoretical studies on the structural rearrangement of ligand binding pocket in human vitamin D receptor.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3928, doi. 10.1002/qua.22774

By:

Wang, Jinhu;
Tang, Ke;
Hou, Qianqian;
Cheng, Xueli;
Liu, Yongjun;
Liu, Chengbu

Publication type:

Article

Theoretical study of mechanism of cycloaddition reaction between dimethyl-silylene carbene [(CH3)2SiC:] and formaldehyde.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3664, doi. 10.1002/qua.22796

By:

Lu, Xiu Hui;
Xiang, Ping Ping;
Lian, Zhen Xia;
Li, Yong Qing

Publication type:

Article

Theoretical and experimental studies on electronic structure, cocrystallization, and intramolecular proton transfer of two tautomers: ( E)-2-{[2-(hydroxymethyl)phenylimino]methyl}-5-methoxyphenol and ( Z)-6-{[2-(hydroxymethyl)phenylamino] methylene}-3-methoxy-cyclohexa-2, 4-dienone

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3654, doi. 10.1002/qua.22789

By:

Koşar, Başak;
Albayrak, Çiǧdem;
Odabaşoǧlu, Mustafa;
Büyükgüngör, Orhan

Publication type:

Article

A density functional theory study on the Diels-Alder reactions with vinylallenes as dienes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3805, doi. 10.1002/qua.22931

By:

Li, Zhi‐Ming;
Wang, Quan‐Rui

Publication type:

Article

The effect of the iterative triple and quadruple cluster amplitudes on the adiabatic potential curve in the coupled cluster calculations of the ground electronic state of the Yb dimer.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3793, doi. 10.1002/qua.22913

By:

Mosyagin, N. S.;
Petrov, A. N.;
Titov, A. V.

Publication type:

Article

Analysis of the nitrile and methyl torsional vibrations of n-propyl cyanide in its S0 electronic state.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3681, doi. 10.1002/qua.22810

By:

Castro, M. E.;
Muñoz‐Caro, C.;
Niño, A.

Publication type:

Article

Bounds to electronic expectation values for atomic and molecular systems.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3588, doi. 10.1002/qua.22924

By:

Marmorino, M. G.;
Cassella, Kayleigh

Publication type:

Article

A new radial dependent electrostatic algorithm for the evaluation of the electrophilicity indices of the atoms.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3556, doi. 10.1002/qua.22861

By:

Islam, Nazmul;
Ghosh, Dulal C.

Publication type:

Article

Extension of the cumulant definition for low particle number systems.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3541, doi. 10.1002/qua.22832

By:

Kong, Liguo

Publication type:

Article

A novel way to numerically characterize DNA sequences and its application.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3971, doi. 10.1002/qua.22872

By:

Guo, Ying;
Wang, Yan‐fang;
Zhang, Sheng‐li

Publication type:

Article

Theoretical investigations on the weak nonbonded CS···CH2 interactions: Chalcogen-bonded complexes with singlet carbene as an electron donor.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3881, doi. 10.1002/qua.22928

By:

Zhao, Qiang;
Feng, Dacheng;
Sun, Youmin;
Hao, Jingcheng;
Cai, Zhengting

Publication type:

Article

What happens when translational energy levels are quantized?

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3475, doi. 10.1002/qua.22780

By:

Toutounji, Mohamad

Publication type:

Article

Theoretical studies on the conformational change of adenosine kinase induced by inhibitors.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3980, doi. 10.1002/qua.22939

By:

Dong, Lihua;
Shi, Junyou;
Wang, Jinhu;
Liu, Yongjun

Publication type:

Article

Magnetic excitation and thermodynamics of BaFe2As2.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3565, doi. 10.1002/qua.22865

By:

Wang, Y.;
Shang, S. L.;
Chen, L. Q.;
Liu, Z. K.

Publication type:

Article

Experimental and theoretical studies on the inhibition potentials of some derivatives of cyclopenta-1,3-diene for the corrosion of mild steel in HCl solutions.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3456, doi. 10.1002/qua.22762

By:

Eddy, Nnabuk O.;
Ita, Benedict I.

Publication type:

Article

Kinetic and thermodynamic study of inter- and intramolecular proton transfer in N′-acetyl formohydrazide tautomers.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3717, doi. 10.1002/qua.22847

By:

Tavakol, Hossein

Publication type:

Article

Theoretical study on the mechanisms of the nucleophilic substitution reactions of hydrosulfide ion and halomethanes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3643, doi. 10.1002/qua.22773

By:

He, Jianyong;
Long, Zhengwen;
Jing, Jian;
Zhang, Jin‐Sheng

Publication type:

Article

A computational study of aluminum phosphide nanotubes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3851, doi. 10.1002/qua.22795

By:

Mirzaei, Maryam;
Mirzaei, Mahmoud

Publication type:

Article

Steric and electronic effects on the heterolytic H2-splitting by phosphine-boranes R3B/PR′3 (R = C6F5, Ph; R′ = C6H2Me3, tBu, Ph, C6F5, Me, H): A computational study

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3761, doi. 10.1002/qua.22901

By:

Gao, Shulin;
Wu, Wei;
Mo, Yirong

Publication type:

Article

Excited state reactivity index theory application for small moieties.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3821, doi. 10.1002/qua.22941

By:

Chatterjee, Abhijit

Publication type:

Article

Noncovalent modification of carbon nanotubes by conjugated polymer: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3897, doi. 10.1002/qua.22934

By:

Wang, Y. J.

Publication type:

Article

Molecular dynamics simulation of ionic transport on molten Li-KCl interface.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3873, doi. 10.1002/qua.22905

By:

Duan, Xiao‐Hui;
Li, Jian‐Feng;
Zhu, Wen‐Jun

Publication type:

Article

Energy and density analysis on the H2 molecule from the united atom to dissociation: The Σ, Π, Δ, ϕ, and Γ manifolds.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3517, doi. 10.1002/qua.22831

By:

Corongiu, Giorgina;
Clementi, Enrico

Publication type:

Article

Ab initio and AIM studies on typical π-type and pseudo-π-type halogen bonds: Comparison with hydrogen bonds.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3725, doi. 10.1002/qua.22871

By:

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

Publication type:

Article

Encapsulation of the interstellar abundant H3+ in a C60 fullerene.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3695, doi. 10.1002/qua.22842

By:

Ramachandran, C. N.;
Ruckenstein, Eli

Publication type:

Article

Prediction of microscopic protonation constants of polybasic molecules via computational methods: A complete microequilibrium analysis of spermine.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3608, doi. 10.1002/qua.22927

By:

Salehzadeh, Sadegh;
Gholiee, Yasin;
Bayat, Mehdi

Publication type:

Article

A theoretical study on decomposition and rearrangement reaction mechanism of trichloroacetyl chloride (CCl3COCl).

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3482, doi. 10.1002/qua.22790

By:

Shankar, R.;
Kolandaivel, P.;
Senthilkumar, K.

Publication type:

Article

Density functional theory and topological analysis on the hydrogen bonding interactions in cysteine-thymine complexes.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3915, doi. 10.1002/qua.22772

By:

Huang, Zhengguo;
Yu, Lei;
Dai, Yumei

Publication type:

Article