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There are 4730 results for: content related to: On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules

  1. Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions

    Journal of Computational Chemistry

    Volume 33, Issue 10, 15 April 2012, Pages: 1068–1079, Emmanuel N. Koukaras, Aristides D. Zdetsis, Panaghiotis Karamanis, Claude Pouchan, Aggelos Avramopoulos and Manthos G. Papadopoulos

    Article first published online : 16 FEB 2012, DOI: 10.1002/jcc.22938

  2. 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

    Article first published online : 15 JUL 2011, DOI: 10.1002/qua.23184

  3. Benzo[c]thiophene Chromophores Linked to Cationic Fe and Ru Derivatives for NLO Materials: Synthesis Characterization and Quadratic Hyperpolarizabilities

    European Journal of Inorganic Chemistry

    Volume 2013, Issue 20, July 2013, Pages: 3506–3517, Tiago J. L. Silva, Paulo J. Mendes, M. Helena Garcia, M. Paula Robalo, J. P. Prates Ramalho, A. J. Palace Carvalho, Marina Büchert, Christian Wittenburg and Jürgen Heck

    Article first published online : 31 MAY 2013, DOI: 10.1002/ejic.201300048

  4. On the shape dependence of cluster (hyper)polarizabilities. A combined ab initio and DFT study on large fullerene–like gallium arsenide semiconductor clusters

    International Journal of Quantum Chemistry

    Volume 111, Issue 4, 15 March 2011, Pages: 788–796, Panaghiotis Karamanis and Claude Pouchan

    Article first published online : 31 AUG 2010, DOI: 10.1002/qua.22854

  5. Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3461–3471, Javier Carmona-Espíndola, Roberto Flores-Moreno and Andreas M. Köster

    Article first published online : 4 APR 2012, DOI: 10.1002/qua.24082

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    David M. Bishop

    International Journal of Quantum Chemistry

    Volume 111, Issue 4, 15 March 2011, Pages: 726–735,

    Article first published online : 8 SEP 2010, DOI: 10.1002/qua.22827

  7. Long-range correction for density functional theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 4, July/August 2014, Pages: 375–390, Takao Tsuneda and Kimihiko Hirao

    Article first published online : 9 OCT 2013, DOI: 10.1002/wcms.1178

  8. A new hybrid DFT approach to electronic excitation and first hyperpolarizabilities of transition metal complexes

    Journal of Computational Chemistry

    Volume 30, Issue 13, October 2009, Pages: 2056–2063, Jian Lin, Kechen Wu and Mingxin Zhang

    Article first published online : 12 JAN 2009, DOI: 10.1002/jcc.21200

  9. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

    Journal of Computational Chemistry

    Volume 34, Issue 20, 30 July 2013, Pages: 1775–1784, Ireneusz W. Bulik, Robert Zaleśny, Wojciech Bartkowiak, Josep M. Luis, Bernard Kirtman, Gustavo E. Scuseria, Aggelos Avramopoulos, Heribert Reis and Manthos G. Papadopoulos

    Article first published online : 16 MAY 2013, DOI: 10.1002/jcc.23316

  10. Ab Initio Computations of Polarizabilities and Hyperpolarizabilities of Atoms and Molecules

    Advances in Chemical Physics: Modern Nonlinear Optics. Part 2, Volume 85

    Myron Evans, Stanisław Kielich, Pages: 415–488, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141441.ch6

  11. Quantum Mechanical Methods for Predicting Nonlinear Optical Properties

    Reviews in Computational Chemistry, Volume 12

    Henry A. Kurtz, Douglas S. Dudis, Pages: 241–279, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125892.ch5

  12. 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

    Article first published online : 11 JUL 2011, DOI: 10.1002/qua.23160

  13. New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

    Journal of Computational Chemistry

    Volume 34, Issue 4, 5 February 2013, Pages: 275–283, Angelika Baranowska-Łączkowska, Berta Fernández and Robert Zaleśny

    Article first published online : 20 SEP 2012, DOI: 10.1002/jcc.23124

  14. Theoretical study of static (Hyper)polarizabilities of twisted intramolecular charge transfer chromophores

    International Journal of Quantum Chemistry

    Volume 112, Issue 4, 5 February 2012, Pages: 1086–1096, Liuxia Liu, Ying Xue, Xin Wang, Xiang Chu and Mingli Yang

    Article first published online : 11 APR 2011, DOI: 10.1002/qua.23087

  15. 2,2′-Bipyridine-Based Dendritic Structured Compounds for Second Harmonic Generation

    Chemistry - A European Journal

    Volume 20, Issue 44, October 27, 2014, Pages: 14351–14361, Dr. Marina Büchert, Torben Steenbock, Christian Lukaschek, Marie C. Wolff, Prof. Dr. Carmen Herrmann and Prof. Dr. Jürgen Heck

    Article first published online : 22 SEP 2014, DOI: 10.1002/chem.201404001

  16. Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

    Journal of Computational Chemistry

    Volume 32, Issue 5, 15 April 2011, Pages: 908–914, H. Reis, O. Loboda, A. Avramopoulos, M. G. Papadopoulos, B. Kirtman, J. M. Luis and R. Zaleśny

    Article first published online : 14 OCT 2010, DOI: 10.1002/jcc.21674

  17. Electron correlation effects upon the static (hyper)polarizabilities of push-pull conjugated polyenes and polyynes

    International Journal of Quantum Chemistry

    Volume 65, Issue 5, 1997, Pages: 679–688, Denis Jacquemin, Benoît Champagne and Jean-Marie André

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)65:5<679::AID-QUA34>3.0.CO;2-V

  18. Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes

    International Journal of Quantum Chemistry

    Volume 113, Issue 4, 15 February 2013, Pages: 605–611, Kyohei Yoneda, Shu Minamide, Taishi Yamada, Soichi Ito, Takuya Minami, Ryohei Kishi, Yasuteru Shigeta and Masayoshi Nakano

    Article first published online : 7 APR 2012, DOI: 10.1002/qua.24089

  19. Substituent Effects on the Structural Features and Nonlinear Optical Properties of the Organic Alkalide Li+(calix[4]pyrrole)Li

    ChemPhysChem

    Volume 14, Issue 2, February 4, 2013, Pages: 408–416, Dr. Wei-Ming Sun, Prof. Di Wu, Prof. Ying Li and Prof. Zhi-Ru Li

    Article first published online : 4 JAN 2013, DOI: 10.1002/cphc.201200805

  20. Electric properties of formaldehyde, thioformaldehyde, urea, formamide, and thioformamide—Post-HF and DFT study

    International Journal of Quantum Chemistry

    Volume 107, Issue 11, 2007, Pages: 2133–2152, Zuzana Benková, Ivan Černušák and Pavol Zahradník

    Article first published online : 11 MAY 2007, DOI: 10.1002/qua.21399