UB Paderborn / Katalog / Suche / in CDI

Why silicon nanotubes stably exist in armchair structure?

Chemical physics letters, 2003-09, Vol.379 (1), p.81-86

2003

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Electronic structures and chemical bonding in 4d transition metal monohalides

Journal of computational chemistry, 2007-10, Vol.28 (13), p.2190-2202

2007

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Theoretical study on photophysical properties of novel bis(BF2)-2,2′-bidipyrrins dyes: Effect of variation in monomer structure

International journal of quantum chemistry, 2012-01, Vol.112 (2), p.440-452

2012

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TD-DFT investigation on the low-lying excited states of spiro-bithiophene

Chemical physics letters, 2006-09, Vol.429 (1), p.180-184

2006

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Erratum to ‘A first-principles study of oxidation pattern in magic Si 7 cluster’ [Chem. Phys. Lett. 430 (2006) 1]

Chemical physics letters, 2007, Vol.440 (1), p.169-169

2007

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Theoretical study on the electronic structures and optical properties of oxadisilole-substituted acenes

Chemical physics letters, 2008-11, Vol.466 (1), p.37-43

2008

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A first-principles study of oxidation pattern in magic Si 7 cluster

Chemical physics letters, 2006-10, Vol.430 (1), p.1-7

2006

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A first-principles study of oxidation pattern in magic Si7 cluster

Chemical physics letters, 2006-10, Vol.430 (1-3), p.1-7

2006

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Theoretical study on characteristics of structure and vibrational frequency of spiro-linked complex Zn(PyIm) 2 (PyIm = 2(2′-pyridine)-imidazole) in excited state

Chemical physics letters, 2006-02, Vol.418 (4), p.302-306

2006

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Erratum to ‘A first-principles study of oxidation pattern in magic Si7 cluster’ [Chem. Phys. Lett. 430 (2006) 1]

Chemical physics letters, 2007-05, Vol.440 (1-3), p.169

2007

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The modulation of electronic and optical properties of OXD-X through introduction of the electron-withdrawing groups: A DFT study

Journal of molecular graphics & modelling, 2010, Vol.28 (5), p.427-434

2010

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Theoretical study on the mechanism of the gas-phase radical–radical reaction of CH 3O with NO 2

Chemical physics letters, 2005, Vol.409 (1), p.98-104

2005

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DFT/FF study on electronic structure and second-order NLO property of dinuclear gold complex [Au(SeC 2B 10H 11)(PPh 3)] 2

Synthetic metals, 2005-09, Vol.152 (1), p.273-276

2005

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Theoretical studies of the relative stabilities and electronic properties on B endohedral and exohedral fullerenes

Synthetic metals, 2005-09, Vol.152 (1), p.325-328

2005

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Calculated UV-Visible spectra and third-order nonlinear optical properties of heteroaromatic derivatives of stilbene inserted with 1,3-squaraine

Synthetic metals, 2003-04, Vol.137 (1), p.1525-1526

2003

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Theoretical study on excited state structures and charge transfer characteristics of 2,2′-bipyridine

Synthetic metals, 2003-04, Vol.137 (1), p.1095-1096

2003

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TD-DFT study on electronic spectrum property for Bepp2 and its related complexes

Synthetic metals, 2003-04, Vol.137 (1-3), p.1093-1094

2003

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TD-DFT study on electronic spectrum property for Bepp 2 and its related complexes

Synthetic metals, 2003, Vol.137 (1), p.1093-1094

2003

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Theoretical study on C60-doped polyacenic semiconductor(PAS) interacting with lithium

Synthetic metals, 2003-04, Vol.135-136, p.227-228

2003

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Theoretical investigation of electronic structure and spectroscopic properties of functionalized bis-silicon-bridged stilbene homologue

Synthetic metals, 2005-09, Vol.152 (1), p.269-272

2005

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Ab initio research on third-order nonlinear optical properties of linear complexes [M(I)(PH 3) 2] +(M=Cu, Ag, Au)

Synthetic metals, 2003-04, Vol.137 (1), p.1523-1524

2003

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Theoretical study on C60-doped polyacenic semiconductor (PAS) through phosphorylation

Synthetic metals, 2003-04, Vol.135-136, p.223-224

2003

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Crystal and Electronic Structure of a Protonated Imidazole Diphosphopentamolybdenum(VI) Polyoxometalate: (C4H7N2)4[HP2Mo5O23]EH3OE4.5H2O

Journal of coordination chemistry, 2004-01, Vol.57 (2), p.123-132

2004

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Crystal and Electronic Structure of a Protonated Imidazole Diphosphopentamolybdenum(VI) Polyoxometalate: (C 4 H 7 N 2 ) 4 [HP 2 Mo 5 O 23 ] E H 3 O E 4.5H 2 O

Journal of coordination chemistry, 2004-01, Vol.57 (2), p.123-132

2004

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Nonlinear optical properties for pyridines and stilbazoles adducted by borane

Synthetic metals, 2001-03, Vol.119 (1-3), p.583-584

2001

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Why silicon nanotubes stably exist in armchair structure?

Electronic structures and chemical bonding in 4d transition metal monohalides

Theoretical study on photophysical properties of novel bis(BF2)-2,2′-bidipyrrins dyes: Effect of variation in monomer structure

TD-DFT investigation on the low-lying excited states of spiro-bithiophene

Erratum to ‘A first-principles study of oxidation pattern in magic Si 7 cluster’ [Chem. Phys. Lett. 430 (2006) 1]

Theoretical study on the electronic structures and optical properties of oxadisilole-substituted acenes

A first-principles study of oxidation pattern in magic Si 7 cluster

A first-principles study of oxidation pattern in magic Si7 cluster

Theoretical study on characteristics of structure and vibrational frequency of spiro-linked complex Zn(PyIm) 2 (PyIm = 2(2′-pyridine)-imidazole) in excited state

Erratum to ‘A first-principles study of oxidation pattern in magic Si7 cluster’ [Chem. Phys. Lett. 430 (2006) 1]

The modulation of electronic and optical properties of OXD-X through introduction of the electron-withdrawing groups: A DFT study

Theoretical study on the mechanism of the gas-phase radical–radical reaction of CH 3O with NO 2

DFT/FF study on electronic structure and second-order NLO property of dinuclear gold complex [Au(SeC 2B 10H 11)(PPh 3)] 2

Theoretical studies of the relative stabilities and electronic properties on B endohedral and exohedral fullerenes

Calculated UV-Visible spectra and third-order nonlinear optical properties of heteroaromatic derivatives of stilbene inserted with 1,3-squaraine

Theoretical study on excited state structures and charge transfer characteristics of 2,2′-bipyridine

TD-DFT study on electronic spectrum property for Bepp2 and its related complexes

TD-DFT study on electronic spectrum property for Bepp 2 and its related complexes

Theoretical study on C60-doped polyacenic semiconductor(PAS) interacting with lithium

Theoretical investigation of electronic structure and spectroscopic properties of functionalized bis-silicon-bridged stilbene homologue

Ab initio research on third-order nonlinear optical properties of linear complexes [M(I)(PH 3) 2] +(M=Cu, Ag, Au)

Theoretical study on C60-doped polyacenic semiconductor (PAS) through phosphorylation

Crystal and Electronic Structure of a Protonated Imidazole Diphosphopentamolybdenum(VI) Polyoxometalate: (C4H7N2)4[HP2Mo5O23]EH3OE4.5H2O

Crystal and Electronic Structure of a Protonated Imidazole Diphosphopentamolybdenum(VI) Polyoxometalate: (C 4 H 7 N 2 ) 4 [HP 2 Mo 5 O 23 ] E H 3 O E 4.5H 2 O

Nonlinear optical properties for pyridines and stilbazoles adducted by borane

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