Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 2

Results: 26

Ab initio and semiempirical computational studies on 1-{(2E)-2-[(aminocarbonothioyl)hydrazono]-2-(3-mesityl-3-methylcyclobutyl)ethyl}-pyrrolidine-2,5-dione.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 394, doi. 10.1002/qua.23032

By:

Karakurt, Tuncay;
Dinçer, Muharrem;
Çukurovali, Alaaddin

Publication type:

Article

A comparative study of the dimers of selected hydroxybenzenes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 519, doi. 10.1002/qua.23025

By:

Kabanda, Mwadham M.;
Mammino, Liliana

Publication type:

Article

Quantum chemical modeling of 1,1-proton transfer reaction catalyzed by a cofactor-independent α-methylacyl-CoA racemase.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 619, doi. 10.1002/qua.23007

By:

Li, Xue;
Zheng, Qing‐Chuan;
Zhang, Hong‐Xing

Publication type:

Article

Theoretical spectroscopic studies of InI and InI+.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 453, doi. 10.1002/qua.22930

By:

Banerjee, Amartya;
Das, Kalyan Kumar

Publication type:

Article

PCM study of the solvent and substituent effects on bond dissociation energies of the ONO Bond-A DFT study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 603, doi. 10.1002/qua.22912

By:

Xiaohong, Li;
Xianzhou, Zhang

Publication type:

Article

Investigations of hyperfine structure and isotope shift predictions in Hf II.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 470, doi. 10.1002/qua.22974

By:

Bouazza, Safa

Publication type:

Article

Understanding hydrogenation of the adenine-thymine base pairs and their anions: A density functional study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 609, doi. 10.1002/qua.22945

By:

Xie, Hujun;
Sun, Tingting;
Lei, Qunfang;
Fang, Wenjun

Publication type:

Article

Relative stabilities of transition states determine diastereocontrol in sulfur ylide additions onto chiral N-sulfinyl imines.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 509, doi. 10.1002/qua.23020

By:

Salter, E. Alan;
Forbes, David C.;
Wierzbicki, Andrzej

Publication type:

Article

On stability and protonation of multielectron systems: The concept of proton affinity. II. Dissociative proton attachment and protonation-Deprotonation mapping.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 382, doi. 10.1002/qua.23031

By:

Kryachko, Eugene S.

Publication type:

Article

Theoretical study on photophysical properties of novel bis(BF2)-2,2′-bidipyrrins dyes: Effect of variation in monomer structure.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 440, doi. 10.1002/qua.22893

By:

Jin, J. L.;
Wu, S. X.;
Geng, Y.;
Yang, S. Y.;
Yang, G. C.;
Wu, J.;
Muhammad, S.;
Liao, Y.;
Su, Z.M.;
Hao, L. Z.

Publication type:

Article

Generating function for rotation matrix elements.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 367, doi. 10.1002/qua.23024

By:

Akdemir, S. Ö.;
Öztekin, E.

Publication type:

Article

Definition of an isodesmicity index from G3B3 energy components.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 540, doi. 10.1002/qua.23035

By:

Lories, Xavier;
Vandooren, Jacques;
Peeters, Daniel

Publication type:

Article

Combined experimental and computational modeling studies on 3,5-dimethyl-pyrazole-1-carbodithioic acid benzyl ester.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 373, doi. 10.1002/qua.23028

By:

Shi, Zhiqiang;
Ji, Ningning;
Zhao, Rengao;
Li, Zhifeng

Publication type:

Article

Isatin-Schiff base copper(II) complexes-A DFT study of the metal-ligand bonding situation.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 625, doi. 10.1002/qua.23030

By:

Caramori, Giovanni F.;
Parreira, Renato L. T.;
Ferreira, Ana Maria Da Costa

Publication type:

Article

A computational study on the ring stretching modes of halogen-substituted pyridine involved in H-bonding.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 498, doi. 10.1002/qua.23012

By:

Cao, Li Juan;
Li, An Yong;
Xu, Li;
Zhang, Ying

Publication type:

Article

Interpretation of the hydrogen anomaly in neutron and electron compton scattering.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 587, doi. 10.1002/qua.23023

By:

Karlsson, Erik B.

Publication type:

Article

The vibrational spectra of the boron halides and their molecular complexes. Part 13. Ab initio studies of the complexes of boron trifluoride with formaldehyde and some of its analogs.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 478, doi. 10.1002/qua.22999

By:

Ford, Thomas A.

Publication type:

Article

MRCI study on spectroscopic parameters and molecular constants of the ground state of AsP(X1Σ+) molecule.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 532, doi. 10.1002/qua.23034

By:

Liu, Yu‐Fang;
Jia, Yi;
Shi, De‐Heng;
Sun, Jin‐Feng

Publication type:

Article

A theoretical study of HH σ bond activation catalyzed by VO2+ in gas phase.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 359, doi. 10.1002/qua.23005

By:

Chen, Xiao‐Xia

Publication type:

Article

Investigation of ethynylpyridines using the electron propagator theory.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 426, doi. 10.1002/qua.22537

By:

Singh, Raman K.;
Mishra, Manoj K.

Publication type:

Article

Evaluation of the origin of conformational and tautomeric preferences in N-formylformamide - A quantum chemical study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 489, doi. 10.1002/qua.23000

By:

Nowroozi, A.;
Mohammadzadeh Jahani, P.;
Asli, N.;
Hajiabadi, H.;
Dahmardeh, S.;
Raissi, H.

Publication type:

Article

Density functional studies of Li N and Li N+ ( N = 2-30) clusters: Structure, binding and charge distribution.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 575, doi. 10.1002/qua.23022

By:

Goel, Neetu;
Gautam, Seema;
Dharamvir, Keya

Publication type:

Article

Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 414, doi. 10.1002/qua.23033

By:

Yükçü, N.;
Şenlik, İ.;
Öztekin, E.

Publication type:

Article

Electron pairing in one-dimensional anharmonic crystal lattices.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 551, doi. 10.1002/qua.23008

By:

Velarde, M. G.;
Brizhik, L.;
Chetverikov, A. P.;
Cruzeiro, L.;
Ebeling, W.;
Röpke, G.

Publication type:

Article

Density functional theoretical study of p K a of RCOOH (RH, CH3, and C2H5) using the combination of the extended clusters-continuum model.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 351, doi. 10.1002/qua.22850

By:

Du, Dongmei;
Qin, Mei;
Zhou, Zhengyu;
Fu, Aiping

Publication type:

Article

Boundary effect on the adsorption properties of H2 on charged MgC aH b complex.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 566, doi. 10.1002/qua.23021

By:

Lei, Hong‐Wen;
Zhang, Hong

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 2

Ab initio and semiempirical computational studies on 1-{(2E)-2-[(aminocarbonothioyl)hydrazono]-2-(3-mesityl-3-methylcyclobutyl)ethyl}-pyrrolidine-2,5-dione.

A comparative study of the dimers of selected hydroxybenzenes.

Quantum chemical modeling of 1,1-proton transfer reaction catalyzed by a cofactor-independent α-methylacyl-CoA racemase.

Theoretical spectroscopic studies of InI and InI<sup>+</sup>.

PCM study of the solvent and substituent effects on bond dissociation energies of the ONO Bond-A DFT study.

Investigations of hyperfine structure and isotope shift predictions in Hf II.

Understanding hydrogenation of the adenine-thymine base pairs and their anions: A density functional study.

Relative stabilities of transition states determine diastereocontrol in sulfur ylide additions onto chiral N-sulfinyl imines.

On stability and protonation of multielectron systems: The concept of proton affinity. II. Dissociative proton attachment and protonation-Deprotonation mapping.

Theoretical study on photophysical properties of novel bis(BF<sub>2</sub>)-2,2′-bidipyrrins dyes: Effect of variation in monomer structure.

Generating function for rotation matrix elements.

Definition of an isodesmicity index from G3B3 energy components.

Combined experimental and computational modeling studies on 3,5-dimethyl-pyrazole-1-carbodithioic acid benzyl ester.

Isatin-Schiff base copper(II) complexes-A DFT study of the metal-ligand bonding situation.

A computational study on the ring stretching modes of halogen-substituted pyridine involved in H-bonding.

Interpretation of the hydrogen anomaly in neutron and electron compton scattering.

The vibrational spectra of the boron halides and their molecular complexes. Part 13. Ab initio studies of the complexes of boron trifluoride with formaldehyde and some of its analogs.

MRCI study on spectroscopic parameters and molecular constants of the ground state of AsP(X<sup>1</sup>Σ<sup>+</sup>) molecule.

A theoretical study of HH σ bond activation catalyzed by VO<sub>2</sub><sup>+</sup> in gas phase.

Investigation of ethynylpyridines using the electron propagator theory.

Evaluation of the origin of conformational and tautomeric preferences in N-formylformamide - A quantum chemical study.

Density functional studies of Li <sub>N</sub> and Li <sub>N</sub><sup>+</sup> ( N = 2-30) clusters: Structure, binding and charge distribution.

Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method.

Electron pairing in one-dimensional anharmonic crystal lattices.

Density functional theoretical study of p K<sub> a</sub> of RCOOH (RH, CH<sub>3</sub>, and C<sub>2</sub>H<sub>5</sub>) using the combination of the extended clusters-continuum model.

Boundary effect on the adsorption properties of H<sub>2</sub> on charged MgC <sub>a</sub>H <sub>b</sub> complex.