Publications from Theoretical Chemistry, KTH

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Three-branched dendritic NLOphores, more than three times a single-strand chromophore?
J. Holtmann, E. Walczuk, M. Dede, C. Wittenburg, J. Heck, G. Archetti, R. Wortmann, H.-G. Kuball, Y.-H. Wang, K. Liu and Y. Luo
J. Phys. Chem. B 112 (2008) 14751

Two-Photon Absorption of Hydrogen Bonded Octupolar Molecule Clusters
K. Liu, Y.-H. Wang, Y.Q. Tu, H. Ågren and Y. Luo
J. Phys. Chem. B, 112 (2008) 4387.

Aggregation Effect on Two-Photon Absorption Spectra of Octupolar Molecules
K. Liu, Y.-H. Wang, Y.Q. Tu, H. Ågren and Y. Luo
J. Chem.Phys. \bf 127, 026101 (2007)

Origin of Q-band splitting in the absorption spectra of aluminum phthalocyanine chloride
K. Liu, Y.-H. Wang, J.N. Yao and Y. Luo
Chem. Phys. Lett., 438 (2007) 36

Structure-Property Relationship in Organometallic Compounds Regarding SHG
J. Heck, M. H. Prosenc, T. Meyer-Friedrichsen, J. Holtmann, E. Walczuk, M. Dede, T. Farrell, A. R. Manning, H.-G. Kuball, G. Archetti, Y.-H. Wang, K. Liu and Y. Luo
Proc. SPIE, 6653, (2007) 66530R

Aggregation-enhanced luminescence and vibronic coupling of silole molecules from first principles
S.-W. Yin, Q. Peng, Z. Shuai, W.-H. Fan, Y.-H. Wang and Y. Luo
Phys. Rev. B, 73 (2006) 205409

Density Functional Theory Study of Vibronic Structure of the First Absorption Qx Band in Free-Base Porphin
B. Minaev, Y.-H. Wang, C.-K. Wang, Y. Luo and H. Ågren
Spectrochimica Acta A: Mol. Bio. Spectro. 65 (2006) 308

Vibrational contributions to nonlinear optical properties of methanol, ethanol and propanol
Y.-H. Wang, C.-K. Wang and Y. Luo
THEOCHEM, 717 (2005) 223

Solvent dependence of solvatochromic shifts and the first hyperpolarizability of para-nitroaniline: a non-monotonic behaviour
C.-K. Wang, Y.-H. Wang, Y. Su and Y. Luo
J. Chem. Phys. 119 (2003) 4409

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