-
1
-
-
84865339877
-
First-principles modeling of dye-sensitized solar cells: Challenges and perspectives
-
Labat, F.; Le Bahers, T.; Ciofini, I.; Adamo, C. First-principles modeling of dye-sensitized solar cells: Challenges and perspectives Acc. Chem. Res. 2012, 45, 1268-1277
-
(2012)
Acc. Chem. Res.
, vol.45
, pp. 1268-1277
-
-
Labat, F.1
Le Bahers, T.2
Ciofini, I.3
Adamo, C.4
-
2
-
-
84875528095
-
Modeling dye-sensitized solar cells: From theory to experiment
-
Le Bahers, T.; Pauporté, T.; Lainé, P. P.; Labat, F.; Adamo, C.; Ciofini, I. Modeling dye-sensitized solar cells: From theory to experiment J. Phys. Chem. Lett. 2013, 4, 1044-1050
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 1044-1050
-
-
Le Bahers, T.1
Pauporté, T.2
Lainé, P.P.3
Labat, F.4
Adamo, C.5
Ciofini, I.6
-
4
-
-
80055052197
-
Investigation of the photoinduced electron injection processes for p-type triphenylamine-sensitized solar cells
-
Preat, J.; Hagfeldt, A.; Perpète, E. A. Investigation of the photoinduced electron injection processes for p-type triphenylamine-sensitized solar cells Energy Environ. Sci. 2011, 4, 4537-4549
-
(2011)
Energy Environ. Sci.
, vol.4
, pp. 4537-4549
-
-
Preat, J.1
Hagfeldt, A.2
Perpète, E.A.3
-
5
-
-
84886035875
-
All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation
-
Etienne, T.; Chbibi, L.; Michaux, C.; Perpète, E. A.; Assfeld, X.; Monari, A. All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation Dyes Pigm. 2014, 101, 203-211
-
(2014)
Dyes Pigm.
, vol.101
, pp. 203-211
-
-
Etienne, T.1
Chbibi, L.2
Michaux, C.3
Perpète, E.A.4
Assfeld, X.5
Monari, A.6
-
6
-
-
70349866147
-
Enhanced efficiency of organic dye-sensitized solar cells: Triphenylamine derivatives
-
Preat, J.; Michaux, C.; Jacquemin, D.; Perpète, E. A. Enhanced efficiency of organic dye-sensitized solar cells: Triphenylamine derivatives J. Phys. Chem. C 2009, 113, 16821-16833
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 16821-16833
-
-
Preat, J.1
Michaux, C.2
Jacquemin, D.3
Perpète, E.A.4
-
7
-
-
84865610508
-
A new organic dye bearing aldehyde electron-withdrawing group for dye-sensitized solar cell
-
Tang, J.; Qu, S.; Hu, J.; Wu, W.; Hua, J. A new organic dye bearing aldehyde electron-withdrawing group for dye-sensitized solar cell Sol. Energy 2012, 86, 2306-2311
-
(2012)
Sol. Energy
, vol.86
, pp. 2306-2311
-
-
Tang, J.1
Qu, S.2
Hu, J.3
Wu, W.4
Hua, J.5
-
8
-
-
84880032691
-
On the metric of charge transfer molecular excitations: A simple chemical descriptor
-
Guido, C. A.; Cortona, P.; Mennucci, B.; Adamo, C. On the metric of charge transfer molecular excitations: A simple chemical descriptor J. Chem. Theory Comput. 2013, 9, 3118-3126
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 3118-3126
-
-
Guido, C.A.1
Cortona, P.2
Mennucci, B.3
Adamo, C.4
-
9
-
-
84896336339
-
Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy
-
Guido, C. A.; Cortona, P.; Adamo, C. Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy J. Chem. Phys. 2014, 140, 104101
-
(2014)
J. Chem. Phys.
, vol.140
, pp. 104101
-
-
Guido, C.A.1
Cortona, P.2
Adamo, C.3
-
10
-
-
84962439394
-
A qualitative index of spatial extent in charge-transfer excitations
-
Le Bahers, T.; Adamo, C.; Ciofini, I. A qualitative index of spatial extent in charge-transfer excitations J. Chem. Theory Comput. 2011, 7, 2498-2506
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 2498-2506
-
-
Le Bahers, T.1
Adamo, C.2
Ciofini, I.3
-
11
-
-
84888364796
-
Evaluating push-pull dye efficiency using TD-DFT and charge transfer indices
-
Garcia, G.; Adamo, C.; Ciofini, I. Evaluating push-pull dye efficiency using TD-DFT and charge transfer indices Phys. Chem. Chem. Phys. 2013, 15, 20210-20219
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 20210-20219
-
-
Garcia, G.1
Adamo, C.2
Ciofini, I.3
-
12
-
-
84859369750
-
What is the "best" atomic charge model to describe through-space charge-transfer excitations?
-
Jacquemin, D.; Le Bahers, T.; Adamo, C.; Ciofini, I. What is the "best" atomic charge model to describe through-space charge-transfer excitations? Phys. Chem. Chem. Phys. 2012, 14, 5383-5388
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 5383-5388
-
-
Jacquemin, D.1
Le Bahers, T.2
Adamo, C.3
Ciofini, I.4
-
13
-
-
84883146665
-
Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures
-
Céron-Carrasco, J. P.; Siard, A.; Jacquemin, D. Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures Dyes Pigm. 2013, 99, 972-978
-
(2013)
Dyes Pigm.
, vol.99
, pp. 972-978
-
-
Céron-Carrasco, J.P.1
Siard, A.2
Jacquemin, D.3
-
14
-
-
79954619590
-
Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells
-
Monari, A.; Assfeld, X.; Beley, M.; Gros, P. C. Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells J. Phys. Chem. A 2011, 115, 3596-3603
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 3596-3603
-
-
Monari, A.1
Assfeld, X.2
Beley, M.3
Gros, P.C.4
-
15
-
-
28544448728
-
Single-reference ab initio methods for the calculation of excited states of large molecules
-
Dreuw, A.; Head-Gordon, M. Single-reference ab initio methods for the calculation of excited states of large molecules Chem. Rev. 2005, 105, 4009-4037
-
(2005)
Chem. Rev.
, vol.105
, pp. 4009-4037
-
-
Dreuw, A.1
Head-Gordon, M.2
-
16
-
-
84907200726
-
Toward a quantitative assessment of electronic transitions' charge-transfer character
-
Etienne, T.; Assfeld, X.; Monari, A. Toward a quantitative assessment of electronic transitions' charge-transfer character J. Chem. Theory Comput. 2014, 10.1021/ct5003994
-
(2014)
J. Chem. Theory Comput.
-
-
Etienne, T.1
Assfeld, X.2
Monari, A.3
-
17
-
-
84922311827
-
-
NAncy-EX. (accessed June 13)
-
NAncy-EX. http://nancyex.sourceforge.net (accessed June 13, 2014).
-
(2014)
-
-
-
18
-
-
34250397948
-
Application of transition density matrix for analysis of excited states
-
Luzanov, A. V.; Sukhorukov, A. A.; Umanskii, V. é. Application of transition density matrix for analysis of excited states Theor. Exp. Chem. 1976, 10, 354-361
-
(1976)
Theor. Exp. Chem.
, vol.10
, pp. 354-361
-
-
Luzanov, A.V.1
Sukhorukov, A.A.2
Umanskii V.É.3
-
19
-
-
0037444696
-
Natural transition orbitals
-
Martin, R. L. Natural transition orbitals J. Chem. Phys. 2003, 118, 4775-4777
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 4775-4777
-
-
Martin, R.L.1
-
21
-
-
33947209013
-
Using singular value decomposition for a compact presentation and improved interpretation of the CIS wave functions
-
Mayer, I. Using singular value decomposition for a compact presentation and improved interpretation of the CIS wave functions Chem. Phys. Lett. 2007, 437, 284-286
-
(2007)
Chem. Phys. Lett.
, vol.437
, pp. 284-286
-
-
Mayer, I.1
-
22
-
-
34447642509
-
Identifying a pair of interacting chromophores by using SVD transformed CIS wave functions
-
Mayer, I. Identifying a pair of interacting chromophores by using SVD transformed CIS wave functions Chem. Phys. Lett. 2007, 443, 420-425
-
(2007)
Chem. Phys. Lett.
, vol.443
, pp. 420-425
-
-
Mayer, I.1
-
23
-
-
84865463557
-
Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: Theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+
-
Very, T.; Despax, S.; Hébraud, P.; Monari, A.; Assfeld, X. Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: Theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+ Phys. Chem. Chem. Phys. 2012, 14, 12496-12504
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 12496-12504
-
-
Very, T.1
Despax, S.2
Hébraud, P.3
Monari, A.4
Assfeld, X.5
-
24
-
-
84879905811
-
Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes
-
Chantzis, A.; Very, T.; Daniel, C.; Monari, A.; Assfeld, X. Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes Chem. Phys. Lett. 2013, 578, 133-137
-
(2013)
Chem. Phys. Lett.
, vol.578
, pp. 133-137
-
-
Chantzis, A.1
Very, T.2
Daniel, C.3
Monari, A.4
Assfeld, X.5
-
25
-
-
84867295768
-
New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties
-
Lachaud, F.; Jeandon, C.; Monari, A.; Assfeld, X.; Beley, M.; Ruppert, R.; Gros, P. C. New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties Dalton Trans. 2012, 41, 12865-12871
-
(2012)
Dalton Trans.
, vol.41
, pp. 12865-12871
-
-
Lachaud, F.1
Jeandon, C.2
Monari, A.3
Assfeld, X.4
Beley, M.5
Ruppert, R.6
Gros, P.C.7
-
26
-
-
84860754371
-
Improved treatment of surrounding effects: UV/vis absorption properties of a solvated Ru(II) complex
-
Chantzis, A.; Very, T.; Monari, A.; Assfeld, X. Improved treatment of surrounding effects: UV/vis absorption properties of a solvated Ru(II) complex J. Chem. Theory Comput. 2012, 8, 1536-1541
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1536-1541
-
-
Chantzis, A.1
Very, T.2
Monari, A.3
Assfeld, X.4
-
27
-
-
84868577579
-
Ground and excited state properties of new porphyrin based dyads: A combined theoretical and experimental study
-
Lachaud, F.; Jeandon, C.; Beley, M.; Ruppert, R.; Gros, P. C.; Monari, A.; Assfeld, X. Ground and excited state properties of new porphyrin based dyads: A combined theoretical and experimental study J. Phys. Chem. A 2012, 116, 10736-10744
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 10736-10744
-
-
Lachaud, F.1
Jeandon, C.2
Beley, M.3
Ruppert, R.4
Gros, P.C.5
Monari, A.6
Assfeld, X.7
-
28
-
-
84862100043
-
A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra
-
Monari, A.; Very, T.; Rivail, J.-L.; Assfeld, X. A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra Comput. Theor. Chem. 2012, 990, 119-125
-
(2012)
Comput. Theor. Chem.
, vol.990
, pp. 119-125
-
-
Monari, A.1
Very, T.2
Rivail, J.-L.3
Assfeld, X.4
-
29
-
-
84881155214
-
Theoretical computation of Betain B30 solvatochromism using a polarizable continuum model
-
Etienne, T.; Michaux, C.; Monari, A.; Assfeld, X.; Perpète, E. A. Theoretical computation of Betain B30 solvatochromism using a polarizable continuum model Dyes Pigm. 2014, 100, 24-31
-
(2014)
Dyes Pigm.
, vol.100
, pp. 24-31
-
-
Etienne, T.1
Michaux, C.2
Monari, A.3
Assfeld, X.4
Perpète, E.A.5
-
30
-
-
84861945043
-
Through-space charge transfer in rod-like molecules: Lessons from theory
-
Ciofini, I.; Le Bahers, T.; Adamo, C.; Odobel, F.; Jacquemin, D. Through-space charge transfer in rod-like molecules: Lessons from theory J. Phys. Chem. C 2012, 116, 11946-11955
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 11946-11955
-
-
Ciofini, I.1
Le Bahers, T.2
Adamo, C.3
Odobel, F.4
Jacquemin, D.5
-
31
-
-
84863830223
-
Correction to "through-space charge transfer in rod-like molecules: Lessons from theory
-
Ciofini, I.; Le Bahers, T.; Adamo, C.; Odobel, F.; Jacquemin, D. Correction to "Through-space charge transfer in rod-like molecules: Lessons from theory J. Phys. Chem. C 2012, 116, 14736-14736
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 14736-14736
-
-
Ciofini, I.1
Le Bahers, T.2
Adamo, C.3
Odobel, F.4
Jacquemin, D.5
-
32
-
-
70450206724
-
-
revision B.01, Gaussian, Inc. Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.;, Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.;; Fox, D. J. Gaussian 09, revision B.01, Gaussian, Inc.: Wallingford, CT, 2010.
-
(2010)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Keith, T.38
Kobayashi, R.39
Normand, J.40
Raghavachari, K.41
Rendell, A.42
Burant, J.C.43
Iyengar, S.S.44
Tomasi, J.45
Cossi, M.46
Rega, N.47
Millam, J.M.48
Klene, M.49
Knox, J.E.50
Cross, J.B.51
Bakken, V.52
Adamo, C.53
Jaramillo, J.54
Gomperts, R.55
Stratmann, R.E.56
Yazyev, O.57
Austin, A.J.58
Cammi, R.59
Pomelli, C.60
Ochterski, J.W.61
Martin, R.L.62
Morokuma, K.63
Zakrzewski, V.G.64
Voth, G.A.65
Salvador, P.66
Dannenberg, J.J.67
Dapprich, S.68
Daniels, A.D.69
Farkas, O.70
Foresman, J.B.71
Ortiz, J.V.72
Cioslowski, J.73
Fox, D.J.74
more..
-
33
-
-
0001475454
-
Toward reliable density functional methods without adjustable parameters: The PBE0 model
-
Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model J. Chem. Phys. 1999, 110, 6158-6170
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
34
-
-
21444444464
-
Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model
-
Adamo, C.; Scuseria, G. E.; Barone, V. Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model J. Chem. Phys. 1999, 111, 2889-2899
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 2889-2899
-
-
Adamo, C.1
Scuseria, G.E.2
Barone, V.3
-
35
-
-
36549091139
-
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
-
Frisch, M. J.; Pople, J. A.; Binkley, J. S. Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets J. Chem. Phys. 1984, 80, 3265-3269
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
36
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648-5652
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
37
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 1988, 37, 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
38
-
-
3142771297
-
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
-
Yanai, T.; Tew, D. P.; Handy, N. C. A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Chem. Phys. Lett. 2004, 393, 51-57
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 51-57
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
-
39
-
-
84961980477
-
Quantum mechanical continuum solvation models
-
Tomasi, J.; Mennucci, B.; Cammi, R. Quantum mechanical continuum solvation models Chem. Rev. 2005, 105, 2999-3094
-
(2005)
Chem. Rev.
, vol.105
, pp. 2999-3094
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
40
-
-
0031209054
-
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
-
Cancès, E.; Mennucci, B.; Tomasi, J. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics J. Chem. Phys. 1997, 107, 3032-3041
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3032-3041
-
-
Cancès, E.1
Mennucci, B.2
Tomasi, J.3
-
41
-
-
0031553301
-
Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications
-
Mennucci, B.; Cancès, E.; Tomasi, J. Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation, and numerical applications J. Phys. Chem. B 1997, 101, 10506-10517
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10506-10517
-
-
Mennucci, B.1
Cancès, E.2
Tomasi, J.3
|