Time Dependent Density Functional Response Theory Calculation of Optical Rotation as a Method for the Assignment of Absolute Configuration of Camphor-Derived Furyl Hydroperoxide and Alcohol

Alessandra Lattanzi; Rosario G. Viglione; Arrigo Scettri; Riccardo Zanasi

doi:10.1021/jp047053d

Time Dependent Density Functional Response Theory Calculation of Optical Rotation as a Method for the Assignment of Absolute Configuration of Camphor-Derived Furyl Hydroperoxide and Alcohol

The Journal of Physical Chemistry A ◽

10.1021/jp047053d ◽

2004 ◽

Vol 108 (48) ◽

pp. 10749-10753 ◽

Cited By ~ 12

Author(s):

Alessandra Lattanzi ◽

Rosario G. Viglione ◽

Arrigo Scettri ◽

Riccardo Zanasi

Keyword(s):

Functional Response ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Time Dependent ◽

Response Theory ◽

Theory Calculation ◽

Dependent Density

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Absolute Configuration of Natural Cyclohexene Oxides by Time Dependent Density Functional Theory Calculation of the Optical Rotation: The Absolute Configuration of (−)-Sphaeropsidone and (−)-Episphaeropsidone Revised

The Journal of Organic Chemistry ◽

10.1021/jo070806i ◽

2007 ◽

Vol 72 (18) ◽

pp. 6680-6691 ◽

Cited By ~ 26

Author(s):

Benedetta Mennucci ◽

Michele Claps ◽

Antonio Evidente ◽

Carlo Rosini

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculation ◽

Time Dependent ◽

Functional Theory ◽

Cyclohexene Oxides ◽

Theory Calculation ◽

Dependent Density

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Tight-binding approach to time-dependent density-functional response theory

Physical Review B ◽

10.1103/physrevb.63.085108 ◽

2001 ◽

Vol 63 (8) ◽

Cited By ~ 256

Author(s):

T. A. Niehaus ◽

S. Suhai ◽

F. Della Sala ◽

P. Lugli ◽

M. Elstner ◽

...

Keyword(s):

Functional Response ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Response Theory ◽

Dependent Density

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Application of time-dependent density functional response theory to Raman scattering

Chemical Physics Letters ◽

10.1016/0009-2614(96)00858-5 ◽

1996 ◽

Vol 259 (5-6) ◽

pp. 599-604 ◽

Cited By ~ 47

Author(s):

S.J.A. van Gisbergen ◽

J.G. Snijders ◽

E.J. Baerends

Keyword(s):

Raman Scattering ◽

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Response Theory ◽

Dependent Density

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Determination of the Absolute Configuration of [32](1,4)Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism

Journal of the American Chemical Society ◽

10.1021/ja049185q ◽

2004 ◽

Vol 126 (24) ◽

pp. 7514-7521 ◽

Cited By ~ 89

Author(s):

P. J. Stephens ◽

D. M. McCann ◽

F. J. Devlin ◽

J. R. Cheeseman ◽

M. J. Frisch

Keyword(s):

Density Functional Theory ◽

Absolute Configuration ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Dependent Density

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Improved supermolecular second order Møller–Plesset intermolecular interaction energies using time-dependent density functional response theory

The Journal of Chemical Physics ◽

10.1063/1.2905808 ◽

2008 ◽

Vol 128 (14) ◽

pp. 144112 ◽

Cited By ~ 105

Author(s):

Andreas Heßelmann

Keyword(s):

Intermolecular Interaction ◽

Functional Response ◽

Density Functional ◽

Second Order ◽

Time Dependent ◽

Interaction Energies ◽

Response Theory ◽

Moller Plesset ◽

Dependent Density

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On the density matrix based approach to time-dependent density functional response theory

The Journal of Chemical Physics ◽

10.1063/1.1353585 ◽

2001 ◽

Vol 114 (14) ◽

pp. 5982-5992 ◽

Cited By ~ 294

Author(s):

Filipp Furche

Keyword(s):

Density Matrix ◽

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Response Theory ◽

Dependent Density

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Average excitation energies from time-dependent density functional response theory

The Journal of Chemical Physics ◽

10.1063/1.2436887 ◽

2007 ◽

Vol 126 (7) ◽

pp. 074112 ◽

Cited By ~ 19

Author(s):

Chunping Hu ◽

Osamu Sugino

Keyword(s):

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Response Theory ◽

Excitation Energies ◽

Dependent Density

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Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory

Journal of Computational Chemistry ◽

10.1002/1096-987x(200012)21:16<1511::aid-jcc8>3.0.co;2-c ◽

2000 ◽

Vol 21 (16) ◽

pp. 1511-1523 ◽

Cited By ~ 38

Author(s):

S. J. A. van Gisbergen ◽

C. Fonseca Guerra ◽

E. J. Baerends

Keyword(s):

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Linear Scaling ◽

Response Theory ◽

Excitation Energies ◽

Large Molecules ◽

Dependent Density

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Time-Dependent Density Functional Response Theory for Molecules

Recent Advances in Density Functional Methods - Recent Advances in Computational Chemistry ◽

10.1142/9789812830586_0005 ◽

1995 ◽

pp. 155-192 ◽

Cited By ~ 1173

Author(s):

MARK E. CASIDA

Keyword(s):

Functional Response ◽

Density Functional ◽

Time Dependent ◽

Response Theory ◽

Dependent Density

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Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01144-1 ◽

2000 ◽

Vol 330 (5-6) ◽

pp. 563-569 ◽

Cited By ~ 23

Author(s):

Nikos L. Doltsinis ◽

Michiel Sprik

Keyword(s):

Plane Wave ◽

Functional Response ◽

Density Functional ◽

Electronic Excitation ◽

Time Dependent ◽

Response Theory ◽

Excitation Spectra ◽

Wave Methods ◽

Dependent Density

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