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

By Liao Meng-Sheng   Bonifassi Pierre   Leszczynski Jerzy   Huang Ming-Ju  

Molecular Physics, Vol. 106, Iss. 1, 2008-01 ,pp. : 147-160

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DFT/TDDFT investigation of the electronic structures and optoelectronic properties of phosphorescent iridium (III) complexes with non-conjugated cyclometalated carbene ligands

By Xie Zai-Feng   Bai Fu-Quan   Wang Jian   Zhang Hong-Xing  

Molecular Physics, Vol. 109, Iss. 13, 2011-07 ,pp. : 1657-1675

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TD-DFT investigation of the electronic spectra of (DOEO)4HgBr4 · TCE salt

By Łapinski A.   Kotov A. I.  

Molecular Physics, Vol. 106, Iss. 1, 2008-01 ,pp. : 33-42

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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)

By Li Fujun   Liu Caiping   Liu Chunwan   Wu Kechen  

Molecular Physics, Vol. 105, Iss. 17-18, 2007-09 ,pp. : 2251-2257

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Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study

By Shukla Manoj   Leszczynski Jerzy  

Molecular Physics, Vol. 108, Iss. 21-23, 2010-11 ,pp. : 3131-3146

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