Search Results

The analog of Koopmans' theorem for virtual Kohn-Sham orbital energies

Authors: Gritsenko, Oleg; Baerends, Evert J.

Source: Canadian Journal of Chemistry, Volume 87, Number 10, 1 October 2009 , pp. 1383-1391(9)

Publisher: NRC Research Press

A time-dependent density functional theory (TDDFT) interpretation of the optical spectra of zinc phthalocyanine π-cation and π-anion radicals¹

Authors: Rosa, Angela; Ricciardi, Giampaolo

Source: Canadian Journal of Chemistry, Volume 87, Number 7, 1 July 2009 , pp. 994-1005(12)

Publisher: NRC Research Press

Nonlinear time-dependent density functional theory studies of the ionization of CO₂ by ultrashort intense laser pulses¹

Authors: Fowe, Emmanuel P.; Bandrauk, André D.i.e.t.e.r.

Source: Canadian Journal of Chemistry, Volume 87, Number 7, 1 July 2009 , pp. 1081-1089(9)

Publisher: NRC Research Press

Relativistic Density Functional Theory Study on the ¹³⁹La Chemical Shifts and Electronic Spectra of La₂ @ C₇₂

Authors: Jin, Peng; Mi, Weihong; Hao, Ce; Li, Shenmin; Gao, Zhanxian

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 2, February 2009 , pp. 434-438(5)

Publisher: American Scientific Publishers

The Computational Vibrational and Ultraviolet Spectra Study of Endohedral Dimetallofullerene La₂ @ C₈₀

Authors: Zhang, Junfeng; Ge, Mei; Miao, Xiangyang; Li, Shenmin; Hao, Ce; Jia, Xiangfu

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 2, February 2009 , pp. 459-463(5)

Publisher: American Scientific Publishers

TDDFT-Generalized kick perturbations and monitoring observables for calculation of excitation energies

Author: Hammerling, R.

Source: Philosophical Magazine, Volume 88, Numbers 18-20, June 2008 , pp. 2817-2827(11)

Publisher: Taylor and Francis Ltd

The effect of ligands on the first hyperpolarizabilities of rich d electron molecular system: iridium clusters, a TDDFT study

Authors: Li, Fujun; Sa, Rongjian; Wu, Kechen

Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2537-2544(8)

Publisher: Taylor and Francis Ltd

Dinitrogen Activation in [Cp₂TiL]₂ (μ-N₂) L = PMe₃, p-tolyl

Authors: Abdelghani, May; Nadia, Ouddai

Source: Journal of Computational and Theoretical Nanoscience, Volume 5, Number 11, November 2008 , pp. 2269-2274(6)

Publisher: American Scientific Publishers

TDDFT study of the nonlinear optical properties of the rich d-electron molecular system - iridium/rhodium cluster: the effect of phosphaferrocene

Authors: Li, Fujun; Wu, Kechen

Source: Molecular Physics, Volume 106, Number 15, August 2008 , pp. 1853-1866(14)

Publisher: Taylor and Francis Ltd

Electronic structure, absorption spectra, and hyperpolarisabilities of some novel push-pull zinc porphyrins. A DFT/TDDFT study

Authors: Liao, Meng-Sheng; Bonifassi, Pierre; Leszczynski, Jerzy; Huang, Ming-Ju

Source: Molecular Physics, Volume 106, Number 1, January 2008 , pp. 147-160(14)

Publisher: Taylor and Francis Ltd

What Silicon Nanocluster is Most Likely Formed in Etching Experiments? Theoretical DFT Study

Authors: Zhanpeisov, Nurbosyn U.; Fukumura, Hiroshi

Source: Journal of Nanoscience and Nanotechnology, Volume 8, Number 7, July 2008 , pp. 3478-3482(5)

Publisher: American Scientific Publishers

QM/MM theoretical study of the pentacoordinate Mn(III) and resting states of manganese-reconstituted cytochrome P450_cam

Authors: Hirao, Hajime; Cho, Kyung-Bin; Shaik, Sason

Source: JBIC Journal of Biological Inorganic Chemistry, Volume 13, Number 4, May 2008 , pp. 521-530(10)

Publisher: Springer

Time Dependent Density Functional Approach to Photo-Induced Dynamics in Carbon Nanotubes

Author: Miyamoto, Yoshiyuki

Source: Journal of Computational and Theoretical Nanoscience, Volume 5, Number 3, March 2008 , pp. 269-276(8)

Publisher: American Scientific Publishers

TDDFT study on electronic excitations and first hyperpolarizabilities of mixed-metal carbonyl clusters MonIr4-n(μ-CO)3(β5-Cp)n (n = 1,2,3)

Authors: Li, Fujun; Liu, Caiping; Liu, Chunwan; Wu, Kechen

Source: Molecular Physics, Volume 105, Numbers 17-18, September 2007 , pp. 2251-2257(7)

Publisher: Taylor and Francis Ltd

The first ruthenium(II) complex with benzotriazole and pyridylcarboxylato ligands

Authors: Małecki, J. G.; Kusz, J.

Source: Journal of Coordination Chemistry, Volume 60, Number 22, November 2007 , pp. 2461-2470(10)

Publisher: Taylor and Francis Ltd

Computation of Optical Rotation using Time-Dependent Density Functional Theory

Author: Autschbach, J.

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 131-150(20)

Publisher: VSP, an imprint of Brill

Origin of the Bulk Effect on the NLO Property of P-terphenyl Microcrystalline Structure - Computer Simulations

Author: Makowska-Janusik, M.

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 285-293(9)

Publisher: VSP, an imprint of Brill

Synthesis and characterisation of [RuCl2(PPh3)2(C16H11NO)] complex

Author: Małecki, J. G.

Source: Journal of Coordination Chemistry, Volume 60, Number 18, September 2007 , pp. 1949-1958(10)

Publisher: Taylor and Francis Ltd

Synthesis, molecular, crystal and electronic structure of [(C6H6)Ru(1,2,4-triazole)3](CF3SO3)2

Authors: Małecki, J. G.; Kruszynski, R.; Jaworska, M.; Lodowski, P.

Source: Journal of Coordination Chemistry, Volume 60, Number 7, 2007 , pp. 741-751(11)

Publisher: Taylor and Francis Ltd

Electronic structure and spectra of binuclear bridged nitrosyl ruthenium complexes

Authors: Sizova, O.; Ivanova, N.; Lyubimova, O.; Sizov, V.

Source: Russian Journal of Coordination Chemistry, Volume 33, Number 7, July 2007 , pp. 523-529(7)

Publisher: MAIK Nauka/Interperiodica