Investigation of the Electronic Excited States of Small Gold Clusters in Rare Gas Matrices: Spin–Orbit Time-Dependent Density Functional Theory Calculation

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b03151 ◽

2015 ◽

Vol 119 (32) ◽

pp. 8579-8587 ◽

Author(s):

Zahra Jamshidi ◽

Elham Kaveei ◽

Mozhdeh Mohammadpour

Keyword(s):

Excited States ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Gold Clusters ◽

Time Dependent ◽

Rare Gas ◽

Functional Theory ◽

Electronic Excited States ◽

Theory Calculation

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Time-Dependent Density Functional Theory Calculation of Van der Waals Coefficient of Metal Clusters

10.1063/1.3117119 ◽

2009 ◽

Author(s):

Arup Banerjee ◽

Manoj K. Harbola ◽

Aparna Chakrabarti ◽

Tapan K. Ghanty ◽

George Maroulis ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Metal Clusters ◽

Density Functional Theory Calculation ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Theory Calculation ◽

Dependent Density

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Time-dependent density functional theory calculation of van der Waals coefficient of potassium clusters

International Journal of Quantum Chemistry ◽

10.1002/qua.21933 ◽

2009 ◽

Vol 109 (6) ◽

pp. 1376-1384 ◽

Author(s):

Arup Banerjee ◽

Aparna Chakrabarti ◽

Tapan K. Ghanty

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Theory Calculation ◽

Dependent Density

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Electronic excited states of mixed sandwich complexes, (η7-C7H7)(η5-C5H5)M (M = V, Cr): Investigation with time-dependent density functional theory

Inorganica Chimica Acta ◽

10.1016/j.ica.2018.12.015 ◽

2019 ◽

Vol 487 ◽

pp. 281-286 ◽

Author(s):

Sergey Ketkov ◽

Elena Rychagova

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Sandwich Complexes ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-dependent density-functional-theory calculation of the van der Waals coefficientC6of alkali-metal atoms Li, Na, K; alkali-metal dimersLi2,Na2,K2; sodium clustersNan; and fullereneC60

Physical Review A ◽

10.1103/physreva.78.032704 ◽

2008 ◽

Vol 78 (3) ◽

Author(s):

Arup Banerjee ◽

Jochen Autschbach ◽

Aparna Chakrabarti

Keyword(s):

Density Functional Theory ◽

Alkali Metal ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Metal Atoms ◽

Theory Calculation ◽

Dependent Density

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Time-dependent density-functional-theory calculation of strong-field ionization rates ofH2

Physical Review A ◽

10.1103/physreva.82.023407 ◽

2010 ◽

Vol 82 (2) ◽

Author(s):

Xi Chu

Keyword(s):

Density Functional ◽

Strong Field ◽

Density Functional Theory Calculation ◽

Time Dependent ◽

Field Ionization ◽

Functional Theory ◽

Strong Field Ionization ◽

Theory Calculation ◽

Dependent Density ◽

Ionization Rates

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Time-Dependent Density Functional Theory Study of Fe2(CO)9Low-Lying Electronic Excited States

The Journal of Physical Chemistry A ◽

10.1021/jp0646022 ◽

2006 ◽

Vol 110 (47) ◽

pp. 12900-12907 ◽

Author(s):

Luca Bertini ◽

Claudio Greco ◽

Luca De Gioia ◽

Piercarlo Fantucci

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute–solvent phenol–(H2O)n (n=3–5) clusters

Journal of Luminescence ◽

10.1016/j.jlumin.2011.06.006 ◽

2011 ◽

Vol 131 (11) ◽

pp. 2279-2285 ◽

Author(s):

Se Wang ◽

Ce Hao ◽

Zhanxian Gao ◽

Jingwen Chen ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density ◽

Hydrogen Bonded

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Time-dependent density functional theory study on the coexistent intermolecular hydrogen-bonding and dihydrogen-bonding of the phenol-H2O-diethylmethylsilane complex in electronic excited states

Physical Chemistry Chemical Physics ◽

10.1039/b927049c ◽

2010 ◽

Vol 12 (32) ◽

pp. 9445 ◽

Author(s):

Ning-Ning Wei ◽

Ce Hao ◽

Zhilong Xiu ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Intermolecular Hydrogen Bonding ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic Excited States ◽

Dihydrogen Bonding ◽

Dependent Density

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Time-dependent density-functional-theory calculation of high-order-harmonic generation of H2

Physical Review A ◽

10.1103/physreva.85.053402 ◽

2012 ◽

Vol 85 (5) ◽

Author(s):

Xi Chu ◽

Gerrit C. Groenenboom

Keyword(s):

Density Functional Theory ◽

Harmonic Generation ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Time Dependent ◽

High Order Harmonic Generation ◽

Functional Theory ◽

High Order Harmonic ◽

Theory Calculation ◽

Dependent Density

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Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.3605504 ◽

2011 ◽

Vol 135 (1) ◽

pp. 014113 ◽

Author(s):

Jie Liu ◽

WanZhen Liang

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Excited States ◽

Dependent Density

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