Works matching IS 00207608 AND DT 2010 AND VI 110 AND IP 15

Results: 43

Lamé spheroconal harmonics in atoms and molecules.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2765, doi. 10.1002/qua.22806

By:

Méndez‐Fragoso, R.;
Ley‐Koo, E.

Publication type:

Article

The magnetic moments and their long-range ordering for Fe atoms in a wide variety of metallic environments.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2725, doi. 10.1002/qua.22764

By:

Ayuela, A.;
March, N. H.

Publication type:

Article

Six decades of interacting electrons.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3136, doi. 10.1002/qua.22798

By:

Nesbet, R. K.

Publication type:

Article

Directional tendencies of halogen and hydrogen bonds.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2823, doi. 10.1002/qua.22787

By:

Shields, Zenaida P.;
Murray, Jane S.;
Politzer, Peter

Publication type:

Article

Relationships between complex core level spectra and materials properties.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2752, doi. 10.1002/qua.22807

By:

Nelin, C. J.;
Bagus, P. S.;
Ilton, E. S.;
Chambers, S. A.;
Kuhlenbeck, H.;
Freund, H.‐J.

Publication type:

Article

Quantum chemical study of the mechanism of action of vitamin K carboxylase in solvent.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2744, doi. 10.1002/qua.22740

By:

Wu, Sangwook;
Liu, Shubin;
Davis, Charles H.;
Stafford, Darrel W.;
Pedersen, Lee G.

Publication type:

Article

Effect of CH···O hydrogen bond length on the geometric and spectroscopic features of the peptide unit of proteins.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2775, doi. 10.1002/qua.22756

By:

Scheiner, Steve

Publication type:

Article

Multireference coupled-cluster methods for ground and low-lying excited states. A benchmark illustration on CH + potentials.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2734, doi. 10.1002/qua.22761

By:

Li, Xiangzhu;
Paldus, Josef

Publication type:

Article

Fourteen easy lessons in density functional theory.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2801, doi. 10.1002/qua.22829

By:

Perdew, John P.;
Ruzsinszky, Adrienn

Publication type:

Article

Composite-system models.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2784, doi. 10.1002/qua.22830

By:

Klein, D. J.;
Oliva, J. M.

Publication type:

Article

Density and physical current density functional theory.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2833, doi. 10.1002/qua.22862

By:

Pan, Xiao‐Yin;
Sahni, Viraht

Publication type:

Article

An efficient recursive algorithm to compute wave function optimization gradients for the graphically contracted function method.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2938, doi. 10.1002/qua.22867

By:

Shepard, Ron;
Gidofalvi, Gergely;
Hovland, Paul D.

Publication type:

Article

Guanine in water solution: Comprehensive study of hydration cage versus continuum solvation model.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3027, doi. 10.1002/qua.22873

By:

Shukla, Manoj K.;
Leszczynski, Jerzy

Publication type:

Article

Structural and electronic properties of cubic CeO2: Unpaired electrons in CeO2.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2949, doi. 10.1002/qua.22874

By:

Quintanar, Carlos;
Caballero, Reyna;
Barreto, Jorge;
Chavira, Elizabeth;
Marinero, Ernesto E.

Publication type:

Article

Free energy and structure of polyproline peptides: An ab initio and classical molecular dynamics investigation.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2865, doi. 10.1002/qua.22875

By:

Moradi, Mahmoud;
Lee, Jung‐Goo;
Babin, Volodymyr;
Roland, Christopher;
Sagui, Celeste

Publication type:

Article

Nonrelativistic CI calculations for B+, B, and B- ground states.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2982, doi. 10.1002/qua.22835

By:

Almora‐Díaz, César X.;
Bunge, Carlos F.

Publication type:

Article

Ab initio electron propagator methods: Applications to nucleic acids fragments and metallophthalocyanines.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2918, doi. 10.1002/qua.22836

By:

Zakrzewski, Viatcheslav G.;
Dolgounitcheva, Olga;
Zakjevskii, Alexander V.;
Ortiz, J. V.

Publication type:

Article

The effects of counter cation on oxide ion conductivity: In the case of Sr-doped LaAlO3 perovskite.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2912, doi. 10.1002/qua.22837

By:

Onishi, Taku

Publication type:

Article

DFT calculations for the heterojunction effect between metal clusters and the stabilizer molecules.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2903, doi. 10.1002/qua.22838

By:

Okumura, Mitsutaka;
Kitagawa, Yasutaka;
Kawakami, Takashi

Publication type:

Article

QR-SCMEH-MO calculations on inner-transition metal diatomic molecules having 12 valence electrons-Nd2 and U2.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2860, doi. 10.1002/qua.22839

By:

Boudreaux, Edward A.;
Baxter, Eric C.

Publication type:

Article

Ionic adsorbates on metal surfaces.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2844, doi. 10.1002/qua.22840

By:

Bagus, P. S.;
Wieckowski, A.;
Wöll, Ch.

Publication type:

Article

Kernel energy method: Drug-target interaction energies for drug design.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2886, doi. 10.1002/qua.22846

By:

Huang, Lulu;
Massa, Lou

Publication type:

Article

Microscopic model of cuprate superconductivity.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2808, doi. 10.1002/qua.22853

By:

Squire, Richard H.;
March, Norman H.

Publication type:

Article

Quantum chemical study of the energetics and directionality of acid-catalyzed aromatic epoxide ring openings.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2931, doi. 10.1002/qua.22857

By:

Korzan, Rory;
Upton, Brian;
Turnbull, Kenneth;
Seybold, Paul G.

Publication type:

Article

Development of approximately spin projected energy derivatives for biradical systems.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3053, doi. 10.1002/qua.22883

By:

Kitagawa, Y.;
Saito, T.;
Nakanishi, Y.;
Kataoka, Y.;
Matsui, T.;
Kawakami, T.;
Okumura, M.;
Yamaguchis, K.

Publication type:

Article

UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD approaches to diradical systems.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3015, doi. 10.1002/qua.22885

By:

Nishihara, Satomich;
Yamanaka, Shusuke;
Saito, Tohru;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Computational studies of the optical properties of silicon compounds bonding to silver atoms and with group III and V substituents.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3086, doi. 10.1002/qua.22915

By:

Arlund, David;
Micha, David A.;
Kilin, Dmitri S.

Publication type:

Article

Theoretical study of NMR chemical shift induced by H/D isotope effect.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2989, doi. 10.1002/qua.22917

By:

Sugimori, Kimikazu;
Kawabe, Hiroyuki

Publication type:

Article

Coupled-cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled-cluster method.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3040, doi. 10.1002/qua.22884

By:

Cammi, R.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2721, doi. 10.1002/qua.22919

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2722, doi. 10.1002/qua.22920
Publication type:: Article

Theory of chemical bonds in metalloenzymes. XIV. Correspondence between magnetic coupling mode and radical coupling mechanism in hydroxylations with methane monooxygenase and related species.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2955, doi. 10.1002/qua.22918

By:

Saito, Toru;
Shoji, Mitsuo;
Isobe, Hiroshi;
Yamanaka, Shusuke;
Kitagawa, Yasutaka;
Yamada, Satoru;
Kawakami, Takashi;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Spectroscopic and photophysical properties of dicopper(I) metallocyclophanes.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3061, doi. 10.1002/qua.22894

By:

Burke, Luke A.;
Heirtzler, Fenton

Publication type:

Article

On the simple constrained-search reformulation of the Hohenberg-Kohn theorem to include degeneracies and more (1964-1979).

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3140, doi. 10.1002/qua.22895

By:

Levy, Mel

Publication type:

Article

Internal state cooling with a femtosecond optical frequency comb.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3080, doi. 10.1002/qua.22896

By:

Malinovskaya, S.;
Patel, V.;
Collins, T.

Publication type:

Article

Exactly solvable effective mass Schrödinger equation with coulomb-like potential.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2880, doi. 10.1002/qua.22898

By:

Pacheco‐García, C.;
García‐Ravelo, J.;
Morales, J.;
Peña, J. J.

Publication type:

Article

The role of inequalities in the analysis of many-body systems.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2996, doi. 10.1002/qua.22902

By:

Percus, J. K.

Publication type:

Article

Optical properties of amorphous and crystalline silicon surfaces functionalized with Agn adsorbates.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3005, doi. 10.1002/qua.22906

By:

Lajoie, Travis W.;
Ramirez, Jessica J.;
Kilin, Dmitri S.;
Micha, David A.

Publication type:

Article

Dissociation of water on a palladium nanoparticle.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3072, doi. 10.1002/qua.22909

By:

Papas, Brian N.;
Whitten, Jerry L.

Publication type:

Article

Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3101, doi. 10.1002/qua.22914

By:

Yamaguchi, Kizashi;
Shoji, Mitsuo;
Saito, Toru;
Isobe, Hiroshi;
Nishihara, Satomichi;
Koizumi, Kenichi;
Yamada, Satoru;
Kawakami, Takashi;
Kitagawa, Yasutaka;
Yamanaka, Shusuke;
Okumura, Mitsutaka

Publication type:

Article

Legendre expansion of the Debye interaction.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3129, doi. 10.1002/qua.22921

By:

Winkler, Peter

Publication type:

Article

Theoretical spectroscopy of carbocyanine dyes made accurate by frozen density correction to excitation energies obtained by TD-DFT.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 3095, doi. 10.1002/qua.22923

By:

Masunov, Artëm E.

Publication type:

Article

Dimerization free energy of vancomycin-group antibiotics and the cooperative effect: A density functional approach.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 15, p. 2894, doi. 10.1002/qua.22926

By:

Lee, Jung‐Goo;
Sagui, Celeste;
Roland, Christopher

Publication type:

Article