Magnitude of Zero-Point Vibrational Corrections to Optical Rotation in Rigid Organic Molecules:  A Time-Dependent Density Functional Study

Brendan C. Mort; Jochen Autschbach

doi:10.1021/jp051685y

Magnitude of Zero-Point Vibrational Corrections to Optical Rotation in Rigid Organic Molecules: A Time-Dependent Density Functional Study

The Journal of Physical Chemistry A ◽

10.1021/jp051685y ◽

2005 ◽

Vol 109 (38) ◽

pp. 8617-8623 ◽

Cited By ~ 83

Author(s):

Brendan C. Mort ◽

Jochen Autschbach

Keyword(s):

Density Functional ◽

Organic Molecules ◽

Optical Rotation ◽

Zero Point ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Dependent Density

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Time-dependent density functional study of excimers and exciplexes of organic molecules

Chemical Physics ◽

10.1016/j.chemphys.2007.08.005 ◽

2008 ◽

Vol 343 (2-3) ◽

pp. 362-371 ◽

Cited By ~ 62

Author(s):

Robert Huenerbein ◽

Stefan Grimme

Keyword(s):

Density Functional ◽

Organic Molecules ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Dependent Density

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Time-dependent density functional study on the excitation spectrum of point defects in semiconductors

physica status solidi (b) ◽

10.1002/pssb.201046254 ◽

2010 ◽

Vol 248 (6) ◽

pp. 1337-1346 ◽

Cited By ~ 55

Author(s):

Adam Gali

Keyword(s):

Excitation Spectrum ◽

Point Defects ◽

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Defects In Semiconductors ◽

Dependent Density

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Optical absorption in Al2N2 cluster: A time dependent density functional study

10.1063/1.5113422 ◽

2019 ◽

Author(s):

Rakesh Kumar Sahoo ◽

Shakti Shankar Ray ◽

Sridhar Sahu

Keyword(s):

Optical Absorption ◽

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Cluster A ◽

Dependent Density

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Time-dependent density functional study of transport in molecular junctions

Physical Review B ◽

10.1103/physrevb.83.195130 ◽

2011 ◽

Vol 83 (19) ◽

Cited By ~ 34

Author(s):

Kálmán Varga

Keyword(s):

Density Functional ◽

Molecular Junctions ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Dependent Density

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Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C60

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00739-x ◽

2002 ◽

Vol 359 (5-6) ◽

pp. 524-529 ◽

Cited By ~ 19

Author(s):

Lasse Jensen ◽

Piet Th van Duijnen ◽

Jaap G Snijders ◽

Delano P Chong

Keyword(s):

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Second Hyperpolarizability ◽

Density Functional Study ◽

Dependent Density

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Comment on “Time-Dependent Density Functional Study of Electroluminescent Polymers”

The Journal of Physical Chemistry A ◽

10.1021/jp037746e ◽

2004 ◽

Vol 108 (42) ◽

pp. 9316-9317 ◽

Cited By ~ 3

Author(s):

Young-Kyu Han

Keyword(s):

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Electroluminescent Polymers ◽

Dependent Density

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Time dependent density functional study of the symmetry resolved N 1s photoionization in N2

Chemical Physics Letters ◽

10.1016/s0009-2614(01)01408-7 ◽

2002 ◽

Vol 351 (5-6) ◽

pp. 469-474 ◽

Cited By ~ 22

Author(s):

M. Stener ◽

G. Fronzoni ◽

P. Decleva

Keyword(s):

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Dependent Density

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Water solvent effect on the first hyperpolarizability of p-nitrophenol and p-nitrophenylphosphate: A time-dependent density functional study

The Journal of Chemical Physics ◽

10.1063/1.2187490 ◽

2006 ◽

Vol 124 (17) ◽

pp. 174502 ◽

Cited By ~ 7

Author(s):

J. Guthmuller ◽

D. Simon

Keyword(s):

Solvent Effect ◽

Density Functional ◽

Time Dependent ◽

Functional Study ◽

First Hyperpolarizability ◽

Density Functional Study ◽

Water Solvent ◽

Dependent Density

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Role of Ligand Bending in the Photodissociation of O2vs CO-heme: A Time-Dependent Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja037373v ◽

2003 ◽

Vol 125 (51) ◽

pp. 15710-15711 ◽

Cited By ~ 26

Author(s):

Filippo De Angelis ◽

Roberto Car ◽

Thomas G. Spiro

Keyword(s):

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Dependent Density

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Optical absorption in BnMg clusters: A time dependent density functional study

10.1063/1.5113452 ◽

2019 ◽

Author(s):

Shakti S. Ray ◽

Sridhar Sahu

Keyword(s):

Optical Absorption ◽

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Dependent Density

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