New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge

Thibaud Etienne; Xavier Assfeld; Antonio Monari

doi:10.1021/ct500400s

journal article Aug 08, 2014

New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge

Thibaud Etienne Xavier Assfeld

Antonio Monari

Journal of Chemical Theory and Computation Vol. 10 No. 9 pp. 3906-3914 · American Chemical Society (ACS)

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References

41

[1]

Labat F. Acc. Chem. Res. (2012) 10.1021/ar200327w

[2]

Le Bahers T. J. Phys. Chem. Lett. (2013) 10.1021/jz400046p

[3]

Hagfeldt A. Acc. Chem. Res. (2000) 10.1021/ar980112j

[4]

Preat J. Energy Environ. Sci. (2011) 10.1039/c1ee01638e

[5]

Etienne T. Dyes Pigm. (2014) 10.1016/j.dyepig.2013.10.004

[6]

Enhanced Efficiency of Organic Dye-Sensitized Solar Cells: Triphenylamine Derivatives

Julien Preat, Catherine Michaux, Denis Jacquemin et al.

The Journal of Physical Chemistry C 2009 10.1021/jp904946a

[7]

Tang J. Sol. Energy (2012) 10.1016/j.solener.2012.05.003

[8]

Guido C. A. J. Chem. Theory Comput. (2013) 10.1021/ct400337e

[9]

Guido C. A. J. Chem. Phys. (2014) 10.1063/1.4867007

[10]

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

Tangui Le Bahers, Carlo Adamo, Ilaria Ciofini

Journal of Chemical Theory and Computation 2011 10.1021/ct200308m

[11]

Garcia G. Phys. Chem. Chem. Phys. (2013) 10.1039/c3cp53740d

[12]

Jacquemin D. Phys. Chem. Chem. Phys. (2012) 10.1039/c2cp40261k

[13]

Céron-Carrasco J. P. Dyes Pigm. (2013) 10.1016/j.dyepig.2013.08.006

[14]

Monari A. J. Phys. Chem. A (2011) 10.1021/jp201058v

[15]

Dreuw A. Chem. Rev. (2005) 10.1021/cr0505627

[16]

10.1021/ct5003994

[17]

NAncy-EX.http://nancyex.sourceforge.net(accessed June 13, 2014) .

[18]

Luzanov A. V. Theor. Exp. Chem. (1976) 10.1007/bf00526670

[19]

Martin R. L. J. Chem. Phys. (2003) 10.1063/1.1558471

[20]

Batista, E. R.; Martin, R. L.Natural Transition Orbitals. InEncyclopedia of Computational Chemistry;John Wiley & Sons, Ltd.:New York, 2004. 10.1002/0470845015.cu0028

[21]

Mayer I. Chem. Phys. Lett. (2007) 10.1016/j.cplett.2007.02.038

[22]

Mayer I. Chem. Phys. Lett. (2007) 10.1016/j.cplett.2007.06.074

[23]

Very T. Phys. Chem. Chem. Phys. (2012) 10.1039/c2cp40935f

[24]

Chantzis A. Chem. Phys. Lett. (2013) 10.1016/j.cplett.2013.05.068

[25]

Lachaud F. Dalton Trans. (2012) 10.1039/c2dt31656k

[26]

Chantzis A. J. Chem. Theory Comput. (2012) 10.1021/ct300129c

[27]

Lachaud F. J. Phys. Chem. A (2012) 10.1021/jp307452d

[28]

Monari A. Comput. Theor. Chem. (2012) 10.1016/j.comptc.2011.11.026

[29]

Etienne T. Dyes Pigm. (2014) 10.1016/j.dyepig.2013.07.017

[30]

Ciofini I. J. Phys. Chem. C (2012) 10.1021/jp3030667

[31]

Ciofini I. J. Phys. Chem. C (2012) 10.1021/jp305679d

[32]

Frisch M. J. (2010)

[33]

Adamo C. J. Chem. Phys. (1999) 10.1063/1.478522

[34]

Adamo C. J. Chem. Phys. (1999) 10.1063/1.479571

[35]

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Michael J. Frisch, John A. Pople, J. Stephen Binkley

The Journal of Chemical Physics 1984 10.1063/1.447079

[36]

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke

The Journal of Chemical Physics 1993 10.1063/1.464913

[37]

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr

Physical Review B 1988 10.1103/physrevb.37.785

[38]

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P Tew, Nicholas C Handy

Chemical Physics Letters 2004 10.1016/j.cplett.2004.06.011

[39]

Quantum Mechanical Continuum Solvation Models

Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi

Chemical Reviews 2005 10.1021/cr9904009

[40]

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

E. Cancès, B. Mennucci, J. Tomasi

The Journal of Chemical Physics 1997 10.1063/1.474659

[41]

Mennucci B. J. Phys. Chem. B (1997) 10.1021/jp971959k

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Details

Published: Aug 08, 2014
Vol/Issue: 10(9)
Pages: 3906-3914

Authors

T

Thibaud Etienne

Université de Lorraine − Nancy, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France; CNRS, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France; Unité de Chimie Physique Théorique et Structurale, Université de Namur, Rue de Bruxelles 61, 5000 Namur, Belgium

X

Xavier Assfeld

Université de Lorraine − Nancy, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France; CNRS, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France

A

Antonio Monari

Université de Lorraine − Nancy, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France; CNRS, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France

Cite This Article

Thibaud Etienne, Xavier Assfeld, Antonio Monari (2014). New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge. Journal of Chemical Theory and Computation, 10(9), 3906-3914. https://doi.org/10.1021/ct500400s

New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge

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