Works matching IS 00207608 AND DT 2014 AND VI 114 AND IP 4

Results: 12

Theoretical determination of the differential polarizability and anisotropy of alkaline earth oxide nanoclusters (BeO) n [ n = 2-9]: The basis set and electron correlation effects.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 255, doi. 10.1002/qua.24552

By:

Alipour, Mojtaba

Publication type:

Article

Total scattering cross sections for ethylene by electron impact for incident electron energies from 1 to 2000 eV.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 271, doi. 10.1002/qua.24556

By:

Naghma, Rahla;
Antony, Bobby

Publication type:

Article

Inside Cover, Volume 114, Issue 4.

Published in:: International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. iii, doi. 10.1002/qua.24603
Publication type:: Article

A density functional theory study on the catalytic mechanism of hydroxycinnamoyl-CoA hydratase-lyase.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 249, doi. 10.1002/qua.24551

By:

Ma, Guangcai;
Li, Yulin;
Wei, Lixin;
Liu, Yongjun;
Liu, Chengbu

Publication type:

Article

Comment on 'electronic states of mixed base pairs systems of DNA and the effect of base composition and sequences on the band structures using screw axis translational symmetry'.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 302, doi. 10.1002/qua.24544

By:

Ladik, János J.

Publication type:

Article

Cover Image, Volume 114, Issue 4.

Published in:: International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. i, doi. 10.1002/qua.24602
Publication type:: Article

Reply to the comment of J. Ladik on 'electronic states of mixed base pairs systems of DNA and the effect of base composition and sequences on the band structures using screw axis translational symmetry'.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 303, doi. 10.1002/qua.24543

By:

Xie, Peng;
Teramae, Hiroyuki;
Liu, Kai;
Aoki, Yuriko

Publication type:

Article

Multiple-pathways of carbon dioxide binding by a Lewis acid [B(C6F5)3] and a lewis base [P( tBu)3]: The energy landscape perspective.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 289, doi. 10.1002/qua.24558

By:

Pu, Maoping;
Privalov, Timofei

Publication type:

Article

Substituent effects on cooperativity between lithium bonds.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 295, doi. 10.1002/qua.24560

By:

Esrafili, Mehdi D.;
Esmailpour, Parvin;
Mohammadian ‐ Sabet, Fariba;
Solimannejad, Mohammad

Publication type:

Article

Effect of molecular vibrations on the MD/QC-simulated absorption spectra.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 261, doi. 10.1002/qua.24553

By:

Eilmes, Andrzej

Publication type:

Article

Intermediate carbene formation in the reaction of thioamides with phosphorus (III) derivatives: Quantum chemical investigation.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 241, doi. 10.1002/qua.24546

By:

Rozhenko, Alexander B.;
Mykhaylychenko, Sergiy S.;
Pikun, Nadiya V.;
Shermolovich, Yuriy G.;
Leszczynski, Jerzy

Publication type:

Article

Ab initio chemical kinetics for the unimolecular decomposition of Si2H5 radical and related reverse bimolecular reactions.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 4, p. 278, doi. 10.1002/qua.24557

By:

Wu, Shang ‐ Ying;
Lee, Yun ‐ Min;
Wu, Jong ‐ Shinn;
Lin, Ming ‐ Chang

Publication type:

Article

Works matching IS 00207608 AND DT 2014 AND VI 114 AND IP 4

Theoretical determination of the differential polarizability and anisotropy of alkaline earth oxide nanoclusters (BeO)<sub> n</sub> [ n = 2-9]: The basis set and electron correlation effects.

Total scattering cross sections for ethylene by electron impact for incident electron energies from 1 to 2000 eV.

Inside Cover, Volume 114, Issue 4.

A density functional theory study on the catalytic mechanism of hydroxycinnamoyl-CoA hydratase-lyase.

Comment on 'electronic states of mixed base pairs systems of DNA and the effect of base composition and sequences on the band structures using screw axis translational symmetry'.

Cover Image, Volume 114, Issue 4.

Reply to the comment of J. Ladik on 'electronic states of mixed base pairs systems of DNA and the effect of base composition and sequences on the band structures using screw axis translational symmetry'.

Multiple-pathways of carbon dioxide binding by a Lewis acid [B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>] and a lewis base [P( tBu)<sub>3</sub>]: The energy landscape perspective.

Substituent effects on cooperativity between lithium bonds.

Effect of molecular vibrations on the MD/QC-simulated absorption spectra.

Intermediate carbene formation in the reaction of thioamides with phosphorus (III) derivatives: Quantum chemical investigation.

Ab initio chemical kinetics for the unimolecular decomposition of Si<sub>2</sub>H<sub>5</sub> radical and related reverse bimolecular reactions.