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There are 78879 results for: content related to: Electronic structure and optical absorbance of doped amorphous silicon slabs

  1. Density functional theory on phase space

    International Journal of Quantum Chemistry

    Volume 112, Issue 4, 5 February 2012, Pages: 1134–1164, Philippe Blanchard, José M. Gracia-Bond7iacute;a and Joseph C. Várilly

    Version of Record online : 6 MAY 2011, DOI: 10.1002/qua.23101

  2. Ab initio effective rotational Hamiltonians: A comparative study

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2201–2220, P. Cassam-Chenaï, Y. Bouret, M. Rey, S. A. Tashkun, A. V. Nikitin and VL. G. Tyuterev

    Version of Record online : 19 JUL 2011, DOI: 10.1002/qua.23183

  3. Gauge function optimization 2: An accurately solvable model

    International Journal of Quantum Chemistry

    Volume 112, Issue 6, 15 March 2012, Pages: 1620–1641, Atsushi Kubo

    Version of Record online : 11 JUL 2011, DOI: 10.1002/qua.23176

  4. On the importance of orbital localization in QC-DMRG calculations

    International Journal of Quantum Chemistry

    Volume 112, Issue 6, 15 March 2012, Pages: 1606–1619, Alexander O. Mitrushchenkov, Guido Fano, Roberto Linguerri and Paolo Palmieri

    Version of Record online : 29 DEC 2011, DOI: 10.1002/qua.23173

  5. An algebraic approach to the collinear collision N2 + N2 in the semiclassical approximation

    International Journal of Quantum Chemistry

    Volume 112, Issue 1, January 2012, Pages: 16–27, R. D. Santiago, O. Álvarez-Bajo, J. M. Arias, J. Gómez-Camacho and R. Lemus

    Version of Record online : 31 MAY 2011, DOI: 10.1002/qua.23144

  6. The Importance of the DFT method on the computation of the second hyperpolarizability of semiconductor clusters of increasing size: A critical analysis on prolate aluminum phosphide clusters

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2115–2125, Panaghiotis Karamanis

    Version of Record online : 15 JUL 2011, DOI: 10.1002/qua.23184

  7. Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2098–2108, Y. Noël, M. De La Pierre, L. Maschio, M. Rérat, C. M. Zicovich-Wilson and R. Dovesi

    Version of Record online : 11 AUG 2011, DOI: 10.1002/qua.23195

  8. Electric and magnetic dipole shielding constants for the ground state of the relativistic hydrogen-like atom: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function

    International Journal of Quantum Chemistry

    Volume 112, Issue 5, 5 March 2012, Pages: 1363–1372, Patrycja Stefańska and Radosław Szmytkowski

    Version of Record online : 11 MAY 2011, DOI: 10.1002/qua.23108

  9. Toward anharmonic computations of vibrational spectra for large molecular systems

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2185–2200, Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Monika Borkowska-Panek, Ivan Carnimeo and Pawel Panek

    Version of Record online : 30 AUG 2011, DOI: 10.1002/qua.23224

  10. DFT and Ab Initio calculations of spectroscopic properties of tetramethyltin and of its cation

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2032–2042, A. Dhouib, M. Abderrabba, K. Essalah, V. Brites and M. Hochlaf

    Version of Record online : 16 MAR 2011, DOI: 10.1002/qua.23011

  11. Analytical potential energy surface for the reaction with intermediate complexes NH3 + Cl [RIGHTWARDS ARROW] NH2 + HCl: Application to the kinetics study

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 1887–1903, M. MONGE-PALACIOS, C. RANGEL, J. C. CORCHADO and J. Espinosa-GarcÍA

    Version of Record online : 20 JUN 2011, DOI: 10.1002/qua.23165

  12. Potential energy surfaces for van der waals complexes of rare gases with H2S and H2S2: Extension to xenon interactions and hyperspherical harmonics representation

    International Journal of Quantum Chemistry

    Volume 112, Issue 3, 5 February 2012, Pages: 834–847, Patrícia R. P. Barreto, Alessandra F. Albernaz and Federico Palazzetti

    Version of Record online : 25 APR 2011, DOI: 10.1002/qua.23073

  13. Computational modeling of wet TiO2 (001) anatase surfaces functionalized by transition metal doping

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3867–3873, Yuchi Zhang and Dmitri S. Kilin

    Version of Record online : 24 JUL 2012, DOI: 10.1002/qua.24289

  14. Interesting periodic variations in physical and chemical properties of homonuclear diatomic molecules

    International Journal of Quantum Chemistry

    Volume 112, Issue 4, 5 February 2012, Pages: 1097–1106, C. Kamal, Arup Banerjee, Tapan K. Ghanty and Aparna Chakrabarti

    Version of Record online : 25 APR 2011, DOI: 10.1002/qua.23088

  15. Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2160–2170, Matteo Ferrabone, Bernard Kirtman, Valentina Lacivita, Michel Rérat, Roberto Orlando and Roberto Dovesi

    Version of Record online : 11 JUL 2011, DOI: 10.1002/qua.23160

  16. Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2171–2184, E. Amzallag, D. Ehinon, H. Martinez, M. Rérat and I. Baraille

    Version of Record online : 21 NOV 2011, DOI: 10.1002/qua.23205

  17. Thermodynamic and kinetic analysis on the reaction of dimethyl sulfide radical with oxygen

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 1945–1958, Fei Jin, Rubik Asatryan and Joseph W. Bozzelli

    Version of Record online : 30 AUG 2011, DOI: 10.1002/qua.23171

  18. Computational simulation of the p-n doped silicon quantum dot

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3879–3888, Jiangchao Chen, Andrew Schmitz and Dmitri S. Kilin

    Version of Record online : 3 AUG 2012, DOI: 10.1002/qua.24291

  19. A benchmark quantum Monte Carlo study of the ground state chromium dimer

    International Journal of Quantum Chemistry

    Volume 112, Issue 5, 5 March 2012, Pages: 1243–1255, Kenta Hongo and Ryo Maezono

    Version of Record online : 31 MAY 2011, DOI: 10.1002/qua.23113

  20. Pyrrolidine-based dye-sensitized solar cells: A time-dependent density functional theory investigation of the excited state electronic properties

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2072–2084, Julien Preat, Catherine Michaux, Jean-Marie André and Eric A. Perpète

    Version of Record online : 11 JUL 2011, DOI: 10.1002/qua.23153