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Modeling the doubly excited state with time-dependent Hartree-Fock and density functional theories.

Isborn CM, Li X
Modeling the doubly excited state with time-dependent Hartree-Fock and density functional theories. [Journal Article]
J Chem Phys 2008 Nov 28; 129(20):204107.
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Exploring the dynamics of reaction N+SiH(4) with crossed molecular-beam experiments and quantum-chemical calculations.

Lu IC, Chen WK, Chaudhuri C, et al.
Exploring the dynamics of reaction N+SiH(4) with crossed molecular-beam experiments and quantum-chemical calculations. [JOURNAL ARTICLE]
J Chem Phys 2008 Nov 7; 129(17):174304.
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Multimode quantum dynamics using Gaussian wavepackets: The Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH) method applied to the absorption spectrum of pyrazine.

Burghardt I, Giri K, Worth GA
Multimode quantum dynamics using Gaussian wavepackets: The Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH) method applied to the absorption spectrum of pyrazine. [Journal Article]
J Chem Phys 2008 Nov 7; 129(17):174104.
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Excess entropy scaling of transport properties of Lennard-Jones chains.

Goel T, Patra CN, Mukherjee T, et al.
Excess entropy scaling of transport properties of Lennard-Jones chains. [Journal Article]
J Chem Phys 2008 Oct 28; 129(16):164904.
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Some comments on the second virial coefficient of semiflexible polymers.

Ida D, Yoshizaki T
Some comments on the second virial coefficient of semiflexible polymers. [Journal Article]
J Chem Phys 2008 Oct 28; 129(16):164902.
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A quantum chemical study of H(2)S(2): Intramolecular torsional mode and intermolecular interactions with rare gases.

Maciel GS, Barreto PR, Palazzetti F, et al.
A quantum chemical study of H(2)S(2): Intramolecular torsional mode and intermolecular interactions with rare gases. [Journal Article]
J Chem Phys 2008 Oct 28; 129(16):164302.
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Magnetic properties of very-high-spin organic pi-conjugated polymers based on Green's function theory.

Fu HH, Yao KL, Liu ZL
Magnetic properties of very-high-spin organic pi-conjugated polymers based on Green's function theory. [JOURNAL ARTICLE]
J Chem Phys 2008 Oct 7; 129(13):134706.
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State-specific studies of internal mixing in a prototypical flexible bichromophore: Diphenylmethane.

Pillsbury NR, Stearns JA, Müller CW, et al.
State-specific studies of internal mixing in a prototypical flexible bichromophore: Diphenylmethane. [JOURNAL ARTICLE]
J Chem Phys 2008 Sep 21; 129(11):114301.
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S(1)<--S(0) transition of 2,3-benzofluorene at low temperatures in the gas phase.

Staicu A, Rouillé G, Henning T, et al.
S(1)<--S(0) transition of 2,3-benzofluorene at low temperatures in the gas phase. [JOURNAL ARTICLE]
J Chem Phys 2008 Aug 21; 129(7):074302.
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Design of a high temperature sensing system using luminescence lifetime measurement.

Kamma I, Kommidi P, Reddy BR
Design of a high temperature sensing system using luminescence lifetime measurement. [Journal Article]
Rev Sci Instrum 2008 Sep; 79(9):096104.
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