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There are 18566 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. Static hyperpolarizability of the van der Waals complex CH4[BOND]N2

    Journal of Computational Chemistry

    Volume 33, Issue 32, 15 December 2012, Pages: 2544–2553, Yulia N. Kalugina, Mikhail A. Buldakov and Victor N. Cherepanov

    Version of Record online : 20 AUG 2012, DOI: 10.1002/jcc.23093

  2. 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

    Version of Record online : 20 SEP 2012, DOI: 10.1002/jcc.23124

  3. 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

    Version of Record online : 16 FEB 2012, DOI: 10.1002/jcc.22938

  4. 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

  5. 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

    Version of Record online : 11 MAY 2007, DOI: 10.1002/qua.21399

  6. Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules

    Journal of Computational Chemistry

    Volume 31, Issue 3, February 2010, Pages: 552–560, Angelika Baranowska and Andrzej J. Sadlej

    Version of Record online : 15 JUN 2009, DOI: 10.1002/jcc.21348

  7. Efficient polarized basis sets for evaluation of static and dynamic molecular electric properties

    International Journal of Quantum Chemistry

    Volume 116, Issue 14, July 15, 2016, Pages: 1084–1089, Angelika Baranowska-Łączkowska

    Version of Record online : 7 APR 2016, DOI: 10.1002/qua.25139

  8. After the electronic field: Structure, bonding, and the first hyperpolarizability of HArF

    Journal of Computational Chemistry

    Volume 34, Issue 11, 30 April 2013, Pages: 952–957, Heng-Qing Wu, Rong-Lin Zhong, Yu-He Kan, Shi-Ling Sun, Min Zhang, Hong-Liang Xu and Zhong-Min Su

    Version of Record online : 3 JAN 2013, DOI: 10.1002/jcc.23220

  9. Three-dimensional visualization of the first hyperpolarizability tensor

    Journal of Computational Chemistry

    Volume 32, Issue 6, 30 April 2011, Pages: 1128–1134, Adam Tuer, Serguei Krouglov, Richard Cisek, Danielle Tokarz and Virginijus Barzda

    Version of Record online : 19 NOV 2010, DOI: 10.1002/jcc.21694

  10. How does hybrid bridging core modification enhance the nonlinear optical properties in donor-π-acceptor configuration? A case study of dinitrophenol derivatives

    Journal of Computational Chemistry

    Volume 36, Issue 2, January 15, 2015, Pages: 118–128, Shabbir Muhammad, Ahmad Irfan, Mohd Shkir, Aijaz R. Chaudhry, Abul Kalam, Salem AlFaify, Abdullah G. Al-Sehemi, A. E. Al-Salami, I. S. Yahia, Hong-Liang Xu and Zhong-Min Su

    Version of Record online : 10 NOV 2014, DOI: 10.1002/jcc.23777

  11. 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

    Version of Record online : 4 APR 2012, DOI: 10.1002/qua.24082

  12. Theoretical study on a series of push–pull molecules grafted on methacrylate copolymers serving for nonlinear optics

    International Journal of Quantum Chemistry

    Volume 112, Issue 15, 5 August 2012, Pages: 2735–2742, S. N. Derrar, M. Sekkal-Rahal, K. Guemra and P. Derreumaux

    Version of Record online : 23 FEB 2012, DOI: 10.1002/qua.23299

  13. 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

    Version of Record online : 14 OCT 2010, DOI: 10.1002/jcc.21674

  14. Influence of Spiral Framework on Nonlinear Optical Materials

    ChemPhysChem

    Volume 15, Issue 5, April 4, 2014, Pages: 929–934, Yang-Yang Hu, Dr. Shi-Ling Sun, Wen-Tao Tian, Prof. Wei Quan Tian, Dr. Hong-Liang Xu and Prof. Zhong-Min Su

    Version of Record online : 13 FEB 2014, DOI: 10.1002/cphc.201301149

  15. Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 689–695, Vladimir Rossikhin, Eugene Voronkov, Sergiy Okovytyy, Tetiana Sergeieva, Karina Kapusta and Jerzy Leszczynski

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24617

  16. 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

    Version of Record online : 31 MAY 2013, DOI: 10.1002/ejic.201300048

  17. Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline

    Journal of Computational Chemistry

    Volume 36, Issue 15, June 5, 2015, Pages: 1124–1131, Robert Zaleśny, Guangjun Tian, Christof Hättig, Wojciech Bartkowiak and Hans Ågren

    Version of Record online : 31 MAR 2015, DOI: 10.1002/jcc.23903

  18. Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study

    International Journal of Quantum Chemistry

    Volume 96, Issue 4, 2004, Pages: 333–342, Amar Saal and Ourida Ouamerali

    Version of Record online : 9 SEP 2003, DOI: 10.1002/qua.10727

  19. Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects

    International Journal of Quantum Chemistry

    Volume 102, Issue 2, 2005, Pages: 209–223, Miroslav Medveď, Jozef Noga, Denis Jacquemin and Eric A. Perpète

    Version of Record online : 23 NOV 2004, DOI: 10.1002/qua.20373

  20. The choice of appropriate density functional for the calculation of static first hyperpolarizability of azochromophores and stacking dimers

    International Journal of Quantum Chemistry

    Volume 116, Issue 2, January 15, 2016, Pages: 103–112, Olga D. Fominykh, Anastasiya V. Sharipova and Marina Yu. Balakina

    Version of Record online : 13 OCT 2015, DOI: 10.1002/qua.25029