Works matching IS 00207608 AND DT 2005 AND VI 105 AND IP 4

Results: 16

Relative energies of conformations and sulfinyl oxygen-induced pentacoordination at silicon in 4-bromo- and 4,4-dibromo-4-silathiacyclohexane 1-oxide: A computational study.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 313, doi. 10.1002/qua.20707

By:

Freeman, Fillmore;
Shainyan, Bagrat A.

Publication type:

Article

Theoretical study of adsorption of methyl tert-butyl ether on broken clay minerals surfaces.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 325, doi. 10.1002/qua.20708

By:

Michalkova, A.;
Johnson, L. D.;
Gorb, L.;
Zhikol, O. A.;
Shishkin, O. V.;
Leszczynski, J.

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 301, doi. 10.1002/qua.20705

By:

Leszczynski, Jerzy

Publication type:

Article

Hydrogen bonding in peptide secondary structures.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 302, doi. 10.1002/qua.20706

By:

Varga, Zoltán;
Kovács, Attila

Publication type:

Article

Computational prediction of standard gas, liquid, and solid-phase heats of formation and heats of vaporization and sublimation.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 341, doi. 10.1002/qua.20709

By:

Politzer, Peter;
Ma, Yuguang;
Lane, Pat;
Concha, Monica C.

Publication type:

Article

Nonlinear optical properties of ionic NLO chromophores: An attempt to bridge the gap between computation and experiment.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 348, doi. 10.1002/qua.20710

By:

Sainudeen, Zuhail;
Ray, Paresh Chandra

Publication type:

Article

Adsorption of 1-propanol on the Si(100) surface.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 359, doi. 10.1002/qua.20711

By:

Zhou, Jian‐Ge;
Hagelberg, Frank

Publication type:

Article

Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [X&dbond;Si, Ge, Sn], C59X- [X&dbond;B, Al, Ga, In], and C59X [X&dbond;N, P, As, Sb].

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 429, doi. 10.1002/qua.20718

By:

Simeon, Tomekia M.;
Yanov, Ilya;
Leszczynski, Jerzy

Publication type:

Article

Density functional theory study of vibrational properties of the 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) molecule: IR, Raman, and UV-vis spectra.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 368, doi. 10.1002/qua.20712

By:

Zhanpeisov, N. U.;
Nishio, S.;
Fukumura, H.

Publication type:

Article

Time-dependent density functional theory (TD-DFT) study of the excited state proton transfer in hypoxanthine.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 387, doi. 10.1002/qua.20714

By:

Shukla, M. K.;
Leszczynski, Jerzy

Publication type:

Article

Nuclear magnetic resonance spectral analysis and molecular properties of berberine.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 396, doi. 10.1002/qua.20715

By:

Huang, Ming‐Ju;
Lee, Ken S.;
Hurley, Sharon J.

Publication type:

Article

Density functional theory study of the relative energies and structures of the chair, twist, and boat conformations of stannacyclohexane, 1-methylstannacyclohexane, and 1,1-dimethylstannacyclohexane.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 416, doi. 10.1002/qua.20717

By:

Freeman, Fillmore;
Fang, Christine;
Hoang, David V.;
Trinh, Khue M.

Publication type:

Article

Density functional theory study of the origin of IR and Raman band shifts in H-bond complexes of triethylamine with water.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 376, doi. 10.1002/qua.20713

By:

Zhanpeisov, N. U.;
Ohta, K.;
Kajimoto, S.;
Hobley, J.;
Hatanaka, K.;
Fukumura, H.

Publication type:

Article

Discrimination between diastereoisomeric dipeptides by IR–UV double resonance spectroscopy and ab initio calculations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 437, doi. 10.1002/qua.20719

By:

Abo‐Riziq, Ali G.;
Bushnell, John E.;
Crews, Bridgit;
Callahan, Michael P.;
Grace, Louis;
De Vries, Mattanjah S.

Publication type:

Article

Structure and nonlinear optical properties of the HMT–CDA 1:1 adduct: Experimental and DFT approach.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 446, doi. 10.1002/qua.20720

By:

Venkatraman, Ramaiyer;
Ray, Paresh Chandra;
Fronczek, Frank R.;
Singh, Jagdish P.

Publication type:

Article

Molecular modeling study of binding to the catalytic site of PDE4 enzymes by a novel class of inhibitors.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 4, p. 410, doi. 10.1002/qua.20716

By:

Lawrenz, Morgan E.;
Salter, E. A.;
Wierzbicki, Andrzej;
Thompson, W. J.

Publication type:

Article