-
1
-
-
0032962779
-
Molecular Materials in Electronic and Optoelectronic Devices
-
Sheats, J. R.; Barbara, P. F. Molecular Materials in Electronic and Optoelectronic Devices Acc. Chem. Res. 1999, 32, 191-192
-
(1999)
Acc. Chem. Res.
, vol.32
, pp. 191-192
-
-
Sheats, J.R.1
Barbara, P.F.2
-
2
-
-
35148868728
-
Inflence of Various Coumarin Dyes on the Laser Preformance of Laser Dyes Co-doped into ORMOSILs
-
Yang, Y. S.; Zou, J.; Rong, H.; Qian, G. D.; Wang, z. Y.; Wang, M. Q. Inflence of Various Coumarin Dyes on the Laser Preformance of Laser Dyes Co-doped into ORMOSILs Appl. Phys. B: Laser Opt. 2007, 86, 309-313
-
(2007)
Appl. Phys. B: Laser Opt.
, vol.86
, pp. 309-313
-
-
Yang, Y.S.1
Zou, J.2
Rong, H.3
Qian, G.D.4
Wang, Z.Y.5
Wang, M.Q.6
-
3
-
-
0031646838
-
Optically Pumped Blue Organic Semiconductor Lasers
-
Kozlov, V. G.; Parthasarathy, G.; Burrows, P. E.; Forrest, S. R. Optically Pumped Blue Organic Semiconductor Lasers Appl. Phys. Lett. 1998, 72, 144-146
-
(1998)
Appl. Phys. Lett.
, vol.72
, pp. 144-146
-
-
Kozlov, V.G.1
Parthasarathy, G.2
Burrows, P.E.3
Forrest, S.R.4
-
4
-
-
0037196176
-
Chromophores in Porous Silicas and Minerals: Preparation and Optical Properties
-
Schulz-Ekloff, G.; Wöhrle, D.; van Duffel, B.; Schoonheydt, R. A. Chromophores in Porous Silicas and Minerals: Preparation and Optical Properties Microporous Mesoporous Mater. 2002, 51, 91-138
-
(2002)
Microporous Mesoporous Mater.
, vol.51
, pp. 91-138
-
-
Schulz-Ekloff, G.1
Wöhrle, D.2
Van Duffel, B.3
Schoonheydt, R.A.4
-
5
-
-
0038237059
-
Photophysical Properties of Coumarin-152 and Coumarin-481 Dyes: Unusual Behavior in Nonpolar and in Higher Polarity Solvents
-
Nad, S.; Kumbhakar, M.; Pal, H. Photophysical Properties of Coumarin-152 and Coumarin-481 Dyes: Unusual Behavior in Nonpolar and in Higher Polarity Solvents J. Phys. Chem. A 2003, 107, 4808-4816
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 4808-4816
-
-
Nad, S.1
Kumbhakar, M.2
Pal, H.3
-
6
-
-
0035249935
-
Unusual Photophysical Properties of Coumarin-151
-
Nad, S.; Pal, H. Unusual Photophysical Properties of Coumarin-151 J. Phys. Chem. A 2001, 105, 1097-1106
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 1097-1106
-
-
Nad, S.1
Pal, H.2
-
7
-
-
58949096544
-
The Use of Coumarins as Environmentally-Sensitive Fluorescent Probes of Heterogeneous Inclusion Systems
-
Wagner, B. D. The Use of Coumarins as Environmentally-Sensitive Fluorescent Probes of Heterogeneous Inclusion Systems Molecules 2009, 14, 210-237
-
(2009)
Molecules
, vol.14
, pp. 210-237
-
-
Wagner, B.D.1
-
8
-
-
0012248846
-
Solvent Effects on Emission Yield and Lifetime for Coumarin Laser Dyes. Requirements for a Rotatory Decay Mechanism
-
Jones, G. I.; Jackson, W. R.; Choi, C.; Bergmark, W. R. Solvent Effects on Emission Yield and Lifetime for Coumarin Laser Dyes. Requirements for a Rotatory Decay Mechanism J. Phys. Chem. 1985, 89, 294-300
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 294-300
-
-
Jones, G.I.1
Jackson, W.R.2
Choi, C.3
Bergmark, W.R.4
-
9
-
-
0019022447
-
Solvent Effects on Photophysical Parameters for Coumarin Laser Dyes
-
Jones, G. I.; Jackson, W. R.; Kanoktanaporn, S.; Halper, A. M. Solvent Effects on Photophysical Parameters for Coumarin Laser Dyes Opt. Commun. 1980, 33, 315-320
-
(1980)
Opt. Commun.
, vol.33
, pp. 315-320
-
-
Jones, G.I.1
Jackson, W.R.2
Kanoktanaporn, S.3
Halper, A.M.4
-
10
-
-
28844436810
-
Effect of Protic Solvents on Twisted Intramolecular Charge Transfer State Formation in Coumarin-152 and Coumarin-481 Dyes
-
Dahiya, P.; Kumbhakar, M.; Mukherjee, T.; Pal, H. Effect of Protic Solvents on Twisted Intramolecular Charge Transfer State Formation in Coumarin-152 and Coumarin-481 Dyes Chem. Phys. Lett. 2005, 414, 148-154
-
(2005)
Chem. Phys. Lett.
, vol.414
, pp. 148-154
-
-
Dahiya, P.1
Kumbhakar, M.2
Mukherjee, T.3
Pal, H.4
-
11
-
-
58349113320
-
Photophysical Properties of Coumarin-7 Dye: Role of Twisted Intramolecular Charge Transfer State in High Polarity Protic Solvents
-
Satpati, A. K.; Kumbhakar, M.; Nath, A.; Pal, H. Photophysical Properties of Coumarin-7 Dye: Role of Twisted Intramolecular Charge Transfer State in High Polarity Protic Solvents Photochem. Photobiol. 2009, 85, 119-129
-
(2009)
Photochem. Photobiol.
, vol.85
, pp. 119-129
-
-
Satpati, A.K.1
Kumbhakar, M.2
Nath, A.3
Pal, H.4
-
12
-
-
0038425170
-
Excited State Properties and Deactivation Pathways of 7 Aminocoumarins
-
Rechthaler, K.; Köhler, G. Excited State Properties and Deactivation Pathways of 7 Aminocoumarins Chem. Phys. 1994, 189, 99116
-
(1994)
Chem. Phys.
, vol.189
, pp. 99116
-
-
Rechthaler, K.1
Köhler, G.2
-
13
-
-
0012597289
-
Density-Functional Theory for Time-Dependent Systems
-
Runge, E.; Gross, E. K. U. Density-Functional Theory for Time-Dependent Systems Phys. Rev. Lett. 1984, 52, 997-1000
-
(1984)
Phys. Rev. Lett.
, vol.52
, pp. 997-1000
-
-
Runge, E.1
Gross, E.K.U.2
-
14
-
-
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
-
15
-
-
84961983969
-
Modeling Environment Effects on Spectroscopies Through QM/Classical Models
-
Mennucci, B. Modeling Environment Effects on Spectroscopies Through QM/Classical Models Phys. Chem. Chem. Phys. 2013, 15, 6583-6594
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 6583-6594
-
-
Mennucci, B.1
-
16
-
-
80052535995
-
Absorption and Emission Spectra of Fluorescent Silica Nanoparticles from TD-DFT/MM/PCM Calculations
-
Pedone, A.; Prampolini, G.; Monti, S.; Barone, V. Absorption and Emission Spectra of Fluorescent Silica Nanoparticles from TD-DFT/MM/PCM Calculations Phys. Chem. Chem. Phys. 2011, 13, 16689-16697
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 16689-16697
-
-
Pedone, A.1
Prampolini, G.2
Monti, S.3
Barone, V.4
-
17
-
-
84872703144
-
The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory
-
Adamo, C.; Jacquemin, D. The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory Chem. Soc. Rev. 2013, 42, 845-856
-
(2013)
Chem. Soc. Rev.
, vol.42
, pp. 845-856
-
-
Adamo, C.1
Jacquemin, D.2
-
18
-
-
80053290783
-
Excited-State Calculations with TD-DFT: From Benchmarks to Simulations in Complex Environments
-
Jacquemin, D.; Mennucci, B.; Adamo, C. Excited-State Calculations with TD-DFT: from Benchmarks to Simulations in Complex Environments Phys. Chem. Chem. Phys. 2011, 13, 16987-16998
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 16987-16998
-
-
Jacquemin, D.1
Mennucci, B.2
Adamo, C.3
-
19
-
-
77749252746
-
Unraveling Solvent Effects on the Electronic Absorption Spectra of TRITC Fluorophore in Solution: A Theoretical TD-DFT/PCM Study
-
Pedone, A.; Barone, V. Unraveling Solvent Effects on the Electronic Absorption Spectra of TRITC Fluorophore in Solution: A Theoretical TD-DFT/PCM Study Phys. Chem. Chem. Phys. 2010, 12, 2722-2729
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 2722-2729
-
-
Pedone, A.1
Barone, V.2
-
20
-
-
77953956525
-
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretations
-
Pedone, A.; Biczysko, M.; Barone, V. Environmental Effects in Computational Spectroscopy: Accuracy and Interpretations ChemPhysChem 2010, 11, 1812-1832
-
(2010)
ChemPhysChem
, vol.11
, pp. 1812-1832
-
-
Pedone, A.1
Biczysko, M.2
Barone, V.3
-
21
-
-
84868600879
-
Role of Host-Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation
-
Pedone, A.; Bloino, J.; Barone, V. Role of Host-Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation J. Phys. Chem. C 2012, 116, 17807-17818
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 17807-17818
-
-
Pedone, A.1
Bloino, J.2
Barone, V.3
-
22
-
-
74549167805
-
Absorption and Emission UV-Vis Spectra of the TRITC Fluorophore Molecule in Solution: A Quantum Mechanical Study
-
Pedone, A.; Bloino, J.; Monti, S.; Prampolini, G.; Barone, V. Absorption and Emission UV-Vis Spectra of the TRITC Fluorophore Molecule in Solution: A Quantum Mechanical Study Phys. Chem. Chem. Phys. 2010, 12, 1000-1006
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 1000-1006
-
-
Pedone, A.1
Bloino, J.2
Monti, S.3
Prampolini, G.4
Barone, V.5
-
23
-
-
81255168529
-
Realistic Modelling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties
-
Pedone, A.; Prampolini, G.; Monti, S.; Barone, V. Realistic Modelling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties Chem. Mater. 2011, 23, 5016-5023
-
(2011)
Chem. Mater.
, vol.23
, pp. 5016-5023
-
-
Pedone, A.1
Prampolini, G.2
Monti, S.3
Barone, V.4
-
24
-
-
84863714226
-
TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes
-
Jacquemin, D.; Planchat, A.; Adamo, C.; Mennucci, B. TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes J. Chem. Theory Comput. 2012, 8, 2359-2372
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 2359-2372
-
-
Jacquemin, D.1
Planchat, A.2
Adamo, C.3
Mennucci, B.4
-
25
-
-
70349923784
-
First-Principles Modeling of Eosin-Loaded ZnO Films: A Step Toward the Understanding of Dye-Sensitized Solar Cell Performances
-
Labat, F.; Ciofini, I.; Hratchian, H. P.; Frisch, M. J.; Raghavachari, K.; Adamo, C. First-Principles Modeling of Eosin-Loaded ZnO Films: A Step Toward the Understanding of Dye-Sensitized Solar Cell Performances J. Am. Chem. Soc. 2009, 131, 14290-14298
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 14290-14298
-
-
Labat, F.1
Ciofini, I.2
Hratchian, H.P.3
Frisch, M.J.4
Raghavachari, K.5
Adamo, C.6
-
27
-
-
78649612495
-
Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study
-
Sakata, T.; Kawashima, Y.; Nakano, H. Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study J. Phys. Chem. A 2010, 114, 12363-12368
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 12363-12368
-
-
Sakata, T.1
Kawashima, Y.2
Nakano, H.3
-
28
-
-
34047272689
-
The Geometries, Absorption, and Fluorescence Wavelengths of Solvated Fluorescent Coumarins: A CIS and TD-DFT Comparative Study
-
Jacquemin, D.; Perpète, E. A.; Assfeld, X.; Scalmani, G.; Frisch, M.; Adamo, C. The Geometries, Absorption, and Fluorescence Wavelengths of Solvated Fluorescent Coumarins: A CIS and TD-DFT Comparative Study Chem. Phys. Lett. 2007, 438, 208-212
-
(2007)
Chem. Phys. Lett.
, vol.438
, pp. 208-212
-
-
Jacquemin, D.1
Perpète, E.A.2
Assfeld, X.3
Scalmani, G.4
Frisch, M.5
Adamo, C.6
-
29
-
-
34447506489
-
Theoretical Investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Cells
-
Kurashige, Y.; Nakajima, T.; Kurashige, S.; Hirao, K.; Nisikitani, Y. Theoretical Investigation of the Excited States of Coumarin Dyes for Dye-Sensitized Solar Cells J. Phys. Chem. A 2007, 111, 5544-5548
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 5544-5548
-
-
Kurashige, Y.1
Nakajima, T.2
Kurashige, S.3
Hirao, K.4
Nisikitani, Y.5
-
30
-
-
84962381131
-
Investigation of the Structures and Electronic Spectra for Coumarin 6 through TD-DFT Calculations Including PCM Solvation
-
Zhao, W.; Bian, w. Investigation of the Structures and Electronic Spectra for Coumarin 6 through TD-DFT Calculations Including PCM Solvation J. Mol. Struct.: THEOCHEM 2007, 818, 43-49
-
(2007)
J. Mol. Struct.: THEOCHEM
, vol.818
, pp. 43-49
-
-
Zhao, W.1
Bian, W.2
-
31
-
-
84859226503
-
Theoretical Studies on Absorption, Emission, and Resonance Raman Spectra of Coumarin 343 Isomers
-
Wu, W.; Cao, Z.; Zhao, Y. Theoretical Studies on Absorption, Emission, and Resonance Raman Spectra of Coumarin 343 Isomers J. Chem. Phys. 2012, 136, 114305-114313
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 114305-114313
-
-
Wu, W.1
Cao, Z.2
Zhao, Y.3
-
32
-
-
33846403719
-
Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153
-
Improta, R.; Barone, V.; Santoro, F. Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153 Angew. Chem., Int. Ed. 2007, 46, 405-408
-
(2007)
Angew. Chem., Int. Ed.
, vol.46
, pp. 405-408
-
-
Improta, R.1
Barone, V.2
Santoro, F.3
-
33
-
-
78650464748
-
Time-Dependent Density Functional Theory Study on the Absorption Spectrum of Coumarin 102 and Its Hydrogen-Bonded Complexes
-
Zhao, W.; Ding, Y.; Xia, Q. Time-Dependent Density Functional Theory Study on the Absorption Spectrum of Coumarin 102 and Its Hydrogen-Bonded Complexes J. Comput. Chem. 2011, 32, 545-553
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 545-553
-
-
Zhao, W.1
Ding, Y.2
Xia, Q.3
-
34
-
-
80052027018
-
Reconsideration on Hydrogen Bond Strengthening or Cleavage of Photoexcited Coumarin 102 in Aqueous Solvent: A DFT/TDDFT Study
-
Miao, C.; Shi, Y. Reconsideration on Hydrogen Bond Strengthening or Cleavage of Photoexcited Coumarin 102 in Aqueous Solvent: A DFT/TDDFT Study J. Comput. Chem. 2011, 32, 3058-3061
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 3058-3061
-
-
Miao, C.1
Shi, Y.2
-
35
-
-
0000189651
-
A New Mixing of Hartree-Fock and Local Density-Functional Theories
-
Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 5648-5652
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
36
-
-
0001475454
-
Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0Model
-
Adamo, C.; Barone, V. Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0Model J. Chem. Phys. 1999, 110, 6158-6169
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158-6169
-
-
Adamo, C.1
Barone, V.2
-
37
-
-
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
-
38
-
-
33846448702
-
Long-Range Corrected Time-Dependent Density Functional Study on Fluorescence of 4,4′ -Dimethylaminobenzonitrile
-
Chiba, M.; Tsuneda, T.; Hirao, K. Long-Range Corrected Time-Dependent Density Functional Study on Fluorescence of 4,4′ - Dimethylaminobenzonitrile J. Chem. Phys. 2007, 126, 034504
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 034504
-
-
Chiba, M.1
Tsuneda, T.2
Hirao, K.3
-
39
-
-
69949154145
-
Excited State Surfaces in Density Functional Theory: A New Twist on an Old Problem
-
Wiggins, P.; Gareth Williams, J. A.; Tozer, D. J. Excited State Surfaces in Density Functional Theory: A New Twist on an Old Problem J. Chem. Phys. 2009, 131, 091101
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 091101
-
-
Wiggins, P.1
Gareth Williams, J.A.2
Tozer, D.J.3
-
40
-
-
77954571759
-
Planar vs Twisted Intramolecular Charge Transfer Mechanism in Nile Red: New Hints from Theory
-
Guido, C.; Mennucci, B.; Jacquemin, D.; Adamo, C. Planar vs Twisted Intramolecular Charge Transfer Mechanism in Nile Red: New Hints from Theory Phys. Chem. Chem. Phys. 2010, 12, 8016-8023
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 8016-8023
-
-
Guido, C.1
Mennucci, B.2
Jacquemin, D.3
Adamo, C.4
-
41
-
-
34548058138
-
Toward Effective and Reliable Fluorescence Energies in Solution by New State Specific Polarizable Continuum Model time Dependent Density Functional Theory Approach
-
Improta, R.; Scalmani, G.; Frisch, M.; Barone, V. Toward Effective and Reliable Fluorescence Energies in Solution by New State Specific Polarizable Continuum Model time Dependent Density Functional Theory Approach J. Chem. Phys. 2007, 127, 074504
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 074504
-
-
Improta, R.1
Scalmani, G.2
Frisch, M.3
Barone, V.4
-
42
-
-
33746868881
-
A State-Specific Polarizable Continuum Model Time Dependent Density Functional Theory Method for Excited State Calculations in Solution
-
Improta, R.; Barone, V.; Scalmani, G.; Frisch, M. A State-Specific Polarizable Continuum Model Time Dependent Density Functional Theory Method for Excited State Calculations in Solution J. Chem. Phys. 2006, 125, 054103
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 054103
-
-
Improta, R.1
Barone, V.2
Scalmani, G.3
Frisch, M.4
-
43
-
-
34547647945
-
Geometries and Properties of Excited States in the Gas Phase and in Solution: Theory and Application of a Time-Dependent Density Functional Theory Polarizable Continuum Model
-
Scalmani, G.; Frisch, M.; Mennucci, B.; Tomasi, J.; Cammi, R.; Barone, V. Geometries and Properties of Excited States in the Gas Phase and in Solution: Theory and Application of a Time-Dependent Density Functional Theory Polarizable Continuum Model J. Chem. Phys. 2006, 124, 094107
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 094107
-
-
Scalmani, G.1
Frisch, M.2
Mennucci, B.3
Tomasi, J.4
Cammi, R.5
Barone, V.6
-
44
-
-
38349126786
-
Accurate Steady State and Zero Time Fluorescence Spectra of Large Molecules in Solution by a First Principle Computational Method
-
Improta, R.; Barone, V.; Santoro, F. Accurate Steady State and Zero Time Fluorescence Spectra of Large Molecules in Solution by a First Principle Computational Method J. Phys. Chem. B 2007, 111, 14080-14082
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 14080-14082
-
-
Improta, R.1
Barone, V.2
Santoro, F.3
-
45
-
-
84961978276
-
The Excited States of p-Stacked 9-Methyladenine Oligomers: A TD-DFT Study in Acqueous Solution
-
Improta, R. The Excited States of p-Stacked 9-Methyladenine Oligomers: A TD-DFT Study in Acqueous Solution Phys. Chem. Chem. Phys. 2008, 10, 2656-2664
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 2656-2664
-
-
Improta, R.1
-
46
-
-
77952819729
-
-
Revision A.1 ed. Gaussian, Inc. Wallingford, CT.
-
Frisch, M. J.; T., 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, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; 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, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.. Gaussian09, Revision A.1 ed.; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian09
-
-
Frisch, M.J.1
Schlegel, H.B.2
Scuseria, G.E.3
Robb, M.A.4
Cheeseman, J.R.5
Scalmani, G.6
Barone, V.7
Mennucci, B.8
Petersson, G.A.9
Nakatsuji, H.10
Caricato, M.11
Li, X.12
Hratchian, H.P.13
Izmaylov, A.F.14
Bloino, J.15
Zheng, G.16
Sonnenberg, J.L.17
Hada, M.18
Ehara, M.19
Toyota, K.20
Fukuda, R.21
Hasegawa, J.22
Ishida, M.23
Nakajima, T.24
Honda, Y.25
Kitao, O.26
Nakai, H.27
Vreven, T.28
Montgomery Jr., J.A.29
Peralta, J.E.30
Ogliaro, F.31
Bearpark, M.32
Heyd, J.J.33
Brothers, E.34
Kudin, K.N.35
Staroverov, V.N.36
Kobayashi, R.37
Normand, J.38
Raghavachari, K.39
Rendell, A.40
Burant, J.C.41
Iyengar, S.S.42
Tomasi, J.43
Cossi, M.44
Rega, N.45
Millam, N.J.46
Klene, M.47
Knox, J.E.48
Cross, J.B.49
Bakken, V.50
Adamo, C.51
Jaramillo, J.52
Gomperts, R.53
Stratmann, R.E.54
Yazyev, O.55
Austin, A.J.56
Cammi, R.57
Pomelli, C.58
Ochterski, J.W.59
Martin, R.L.60
Morokuma, K.61
Zakrzewski, V.G.62
Voth, G.A.63
Salvador, P.64
Dannenberg, J.J.65
Dapprich, S.66
Daniels, A.D.67
Farkas, O.68
Foresman, J.B.69
Ortiz, J.V.70
Cioslowski, J.71
Fox, D.J.72
more..
-
47
-
-
0345491105
-
Developement of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
-
Lee, C.; Yang, W.; Parr, R. G. Developement 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
-
48
-
-
2542450086
-
A Long-Range Corrected Time-Dependent Density Functional Theory
-
Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. A Long-Range Corrected Time-Dependent Density Functional Theory J. Chem. Phys. 2004, 120, 8425-8433
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 8425-8433
-
-
Tawada, Y.1
Tsuneda, T.2
Yanagisawa, S.3
Yanai, T.4
Hirao, K.5
-
49
-
-
39749102169
-
Accurate and Feasible Computations of Structural and Magnetic Properties of Large Free Radicals: The PBE0/N07D Model
-
Barone, V.; Cimino, P. Accurate and Feasible Computations of Structural and Magnetic Properties of Large Free Radicals: The PBE0/N07D Model Chem. Phys. Lett. 2008, 454, 139-143
-
(2008)
Chem. Phys. Lett.
, vol.454
, pp. 139-143
-
-
Barone, V.1
Cimino, P.2
-
50
-
-
77951142704
-
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
-
Bloino, J.; Biczysko, M.; Santoro, F.; Barone, V. General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra J. Chem. Theory Comput. 2010, 6, 1256-1274
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 1256-1274
-
-
Bloino, J.1
Biczysko, M.2
Santoro, F.3
Barone, V.4
-
51
-
-
33847615576
-
Effective Method to compute Franck-Condon Integrals for Optical Spectra of Large Molecules in Solution
-
Santoro, F.; Improta, R.; Lami, A.; Bloino, J.; Barone, V. Effective Method to compute Franck-Condon Integrals for Optical Spectra of Large Molecules in Solution J. Chem. Phys. 2007, 126, 084509
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 084509
-
-
Santoro, F.1
Improta, R.2
Lami, A.3
Bloino, J.4
Barone, V.5
-
52
-
-
84961980703
-
PCM/TD-DFT Study of the Two Lowest Excited States of Uracil Derivatives in Solution: The Effect of the Functional and of the Cavity Model
-
Improta, R.; Barone, V. PCM/TD-DFT Study of the Two Lowest Excited States of Uracil Derivatives in Solution: The Effect of the Functional and of the Cavity Model J. Molec. Struct.: THEOCHEM 2009, 914, 87-93
-
(2009)
J. Molec. Struct.: THEOCHEM
, vol.914
, pp. 87-93
-
-
Improta, R.1
Barone, V.2
-
53
-
-
38849133661
-
Excitation Energies in Density Functional Theory: An Evaluation and a Diagnostic Test
-
Peach, M. J. G.; Benfield, P.; Helhgaker, T.; Tozer, D. J. Excitation Energies in Density Functional Theory: An Evaluation and a Diagnostic Test J. Chem. Phys. 2008, 128, 044118
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 044118
-
-
Peach, M.J.G.1
Benfield, P.2
Helhgaker, T.3
Tozer, D.J.4
-
54
-
-
84986492477
-
Atomic Charges Derived from Semiempirical Methods
-
Besler, B. H.; Merz, K. M.; Kollman, P. Atomic Charges Derived from Semiempirical Methods J. Comput. Chem. 1990, 11, 431-439
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 431-439
-
-
Besler, B.H.1
Merz, K.M.2
Kollman, P.3
-
55
-
-
84880031115
-
Understanding the Photophysical Properties of Coumarin-based Pluronic-Silica (PluS) Nanoparticles by Means of Time-Resolved Emission Spectroscopy and Accurate TDDFT/Stochastic Calculations
-
Pedone, A.; Gambuzzi, E.; Barone, V.; Bonacchi, S.; Genovese, D.; Rampazzo, E.; Prodi, L.; Montalti, M. Understanding the Photophysical Properties of Coumarin-based Pluronic-Silica (PluS) Nanoparticles by Means of Time-Resolved Emission Spectroscopy and Accurate TDDFT/Stochastic Calculations Phys. Chem. Chem. Phys. 2013, 15, 12360-12372
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 12360-12372
-
-
Pedone, A.1
Gambuzzi, E.2
Barone, V.3
Bonacchi, S.4
Genovese, D.5
Rampazzo, E.6
Prodi, L.7
Montalti, M.8
|