-
1
-
-
72849108485
-
Molecular Understanding of Organic Solar Cells: The Challenges
-
Bredas, J. L.; Norton, J. E.; Cornil, J.; Coropceanu, V. Molecular Understanding of Organic Solar Cells: The Challenges Acc. Chem. Res. 2009, 42, 1691-1699
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 1691-1699
-
-
Bredas, J.L.1
Norton, J.E.2
Cornil, J.3
Coropceanu, V.4
-
2
-
-
84890485782
-
Efficient Charge Generation by Relaxed Charge-Transfer States at Organic Interfaces
-
Vandewal, K.; Albrecht, S.; Hoke, E. T.; Graham, K. R.; Widmer, J.; Douglas, J. D.; Schubert, M.; Mateker, W. R.; Bloking, J. T.; Burkhard, G. F.; Sellinger, A.; Frechet, J. M. J.; Amassian, A.; Riede, M. K.; McGehee, M. D.; Neher, D.; Salleo, A. Efficient Charge Generation by Relaxed Charge-Transfer States at Organic Interfaces Nat. Mater. 2014, 13, 63-68
-
(2014)
Nat. Mater.
, vol.13
, pp. 63-68
-
-
Vandewal, K.1
Albrecht, S.2
Hoke, E.T.3
Graham, K.R.4
Widmer, J.5
Douglas, J.D.6
Schubert, M.7
Mateker, W.R.8
Bloking, J.T.9
Burkhard, G.F.10
Sellinger, A.11
Frechet, J.M.J.12
Amassian, A.13
Riede, M.K.14
McGehee, M.D.15
Neher, D.16
Salleo, A.17
-
3
-
-
84893044359
-
Ultrafast Long-Range Charge Separation in Organic Semiconductor Photovoltaic Diodes
-
Gelinas, S.; Rao, A.; Kumar, A.; Smith, S. L.; Chin, A. W.; Clark, J.; van der Poll, T. S.; Bazan, G. C.; Friend, R. H. Ultrafast Long-Range Charge Separation in Organic Semiconductor Photovoltaic Diodes Science 2014, 343, 512-516
-
(2014)
Science
, vol.343
, pp. 512-516
-
-
Gelinas, S.1
Rao, A.2
Kumar, A.3
Smith, S.L.4
Chin, A.W.5
Clark, J.6
Van Der Poll, T.S.7
Bazan, G.C.8
Friend, R.H.9
-
4
-
-
79952144538
-
Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices
-
Beljonne, D.; Cornil, J.; Muccioli, L.; Zannoni, C.; Bredas, J. L.; Castet, F. Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices Chem. Mater. 2011, 23, 591-609
-
(2011)
Chem. Mater.
, vol.23
, pp. 591-609
-
-
Beljonne, D.1
Cornil, J.2
Muccioli, L.3
Zannoni, C.4
Bredas, J.L.5
Castet, F.6
-
5
-
-
0031590109
-
Combining Long-Range Configuration Interaction with Short-Range Density Functionals
-
Leininger, T.; Stoll, H.; Werner, H. J.; Savin, A. Combining Long-Range Configuration Interaction with Short-Range Density Functionals Chem. Phys. Lett. 1997, 275, 151-160
-
(1997)
Chem. Phys. Lett.
, vol.275
, pp. 151-160
-
-
Leininger, T.1
Stoll, H.2
Werner, H.J.3
Savin, A.4
-
6
-
-
84930583030
-
Mind the Gap
-
Bredas, J. L. Mind the Gap Mater. Horiz. 2014, 1, 17-19
-
(2014)
Mater. Horiz.
, vol.1
, pp. 17-19
-
-
Bredas, J.L.1
-
7
-
-
78650473599
-
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
-
Stein, T.; Eisenberg, H.; Kronik, L.; Baer, R. Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method Phys. Rev. Lett. 2010, 105, 266802
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 266802
-
-
Stein, T.1
Eisenberg, H.2
Kronik, L.3
Baer, R.4
-
8
-
-
73449099651
-
Koopmans' Springs to Life
-
Salzner, U.; Baer, R. Koopmans' Springs to Life J. Chem. Phys. 2009, 131, 231101
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 231101
-
-
Salzner, U.1
Baer, R.2
-
9
-
-
66749152046
-
A New Generalized Kohn-Sham Method for Fundamental Band-Gaps in Solids
-
Eisenberg, H. R.; Baer, R. A New Generalized Kohn-Sham Method for Fundamental Band-Gaps in Solids Phys. Chem. Chem. Phys. 2009, 11, 4674-4680
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 4674-4680
-
-
Eisenberg, H.R.1
Baer, R.2
-
10
-
-
34250178759
-
A Well-Tempered Density Functional Theory of Electrons in Molecules
-
Livshits, E.; Baer, R. A Well-Tempered Density Functional Theory of Electrons in Molecules Phys. Chem. Chem. Phys. 2007, 9, 2932-2941
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 2932-2941
-
-
Livshits, E.1
Baer, R.2
-
11
-
-
84884512165
-
Gap Renormalization of Molecular Crystals from Density-Functional Theory
-
Refaely-Abramson, S.; Sharifzadeh, S.; Jain, M.; Baer, R.; Neaton, J. B.; Kronik, L. Gap Renormalization of Molecular Crystals from Density-Functional Theory Phys. Rev. B 2013, 88, 081204
-
(2013)
Phys. Rev. B
, vol.88
, pp. 081204
-
-
Refaely-Abramson, S.1
Sharifzadeh, S.2
Jain, M.3
Baer, R.4
Neaton, J.B.5
Kronik, L.6
-
12
-
-
67749120522
-
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
-
Stein, T.; Kronik, L.; Baer, R. Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory J. Am. Chem. Soc. 2009, 131, 2818-2820
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 2818-2820
-
-
Stein, T.1
Kronik, L.2
Baer, R.3
-
13
-
-
73649101299
-
Prediction of Charge-Transfer Excitations in Coumarin-Based Dyes Using a Range-Separated Functional Tuned from First Principles
-
Stein, T.; Kronik, L.; Baer, R. Prediction of Charge-Transfer Excitations in Coumarin-Based Dyes Using a Range-Separated Functional Tuned from First Principles J. Chem. Phys. 2009, 131, 244119
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 244119
-
-
Stein, T.1
Kronik, L.2
Baer, R.3
-
14
-
-
79955374885
-
Communication: Tailoring the Optical Gap in Light-Harvesting Molecules
-
Karolewski, A.; Stein, T.; Baer, R.; Kümmel, S. Communication: Tailoring the Optical Gap in Light-Harvesting Molecules J. Chem. Phys. 2011, 134, 151101
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 151101
-
-
Karolewski, A.1
Stein, T.2
Baer, R.3
Kümmel, S.4
-
15
-
-
84897605303
-
A Computational Study of the Nonlinear Optical Properties of Carbazole Derivatives: Theory Refines Experiment
-
Garza, A.; Osman, O.; Wazzan, N.; Khan, S.; Asiri, A.; Scuseria, G. A Computational Study of the Nonlinear Optical Properties of Carbazole Derivatives: Theory Refines Experiment Theor. Chem. Acc. 2014, 133, 1-8
-
(2014)
Theor. Chem. Acc.
, vol.133
, pp. 1-8
-
-
Garza, A.1
Osman, O.2
Wazzan, N.3
Khan, S.4
Asiri, A.5
Scuseria, G.6
-
16
-
-
84867436982
-
Lowest Excited States and Optical Absorption Spectra of Donor-Acceptor Copolymers for Organic Photovoltaics: A New Picture Emerging from Tuned Long-Range Corrected Density Functionals
-
Pandey, L.; Doiron, C.; Sears, J. S.; Bredas, J.-L. Lowest Excited States and Optical Absorption Spectra of Donor-Acceptor Copolymers for Organic Photovoltaics: A New Picture Emerging from Tuned Long-Range Corrected Density Functionals Phys. Chem. Chem. Phys. 2012, 14, 14243-14248
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 14243-14248
-
-
Pandey, L.1
Doiron, C.2
Sears, J.S.3
Bredas, J.-L.4
-
17
-
-
80155157793
-
Orbital Instabilities and Triplet States from Time-Dependent Density Functional Theory and Long-Range Corrected Functionals
-
Sears, J. S.; Koerzdoerfer, T.; Zhang, C.-R.; Bredas, J.-L. Orbital Instabilities and Triplet States from Time-Dependent Density Functional Theory and Long-Range Corrected Functionals J. Chem. Phys. 2011, 135, 151103
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 151103
-
-
Sears, J.S.1
Koerzdoerfer, T.2
Zhang, C.-R.3
Bredas, J.-L.4
-
18
-
-
80755155855
-
Influence of Triplet Instabilities in Tddft
-
Peach, M. J. G.; Williamson, M. J.; Tozer, D. J. Influence of Triplet Instabilities in Tddft J. Chem. Theory Comput. 2011, 7, 3578-3585
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 3578-3585
-
-
Peach, M.J.G.1
Williamson, M.J.2
Tozer, D.J.3
-
19
-
-
37149024355
-
Improving the Tddft Calculation of Low-Lying Excited States for Polycyclic Aromatic Hydrocarbons Using the Tamm-Dancoff Approximation
-
Wang, Y. L.; Wu, G. S. Improving the Tddft Calculation of Low-Lying Excited States for Polycyclic Aromatic Hydrocarbons Using the Tamm-Dancoff Approximation Int. J. Quantum Chem. 2008, 108, 430-439
-
(2008)
Int. J. Quantum Chem.
, vol.108
, pp. 430-439
-
-
Wang, Y.L.1
Wu, G.S.2
-
20
-
-
0035131725
-
Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene
-
Hsu, C. P.; Hirata, S.; Head-Gordon, M. Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene J. Phys. Chem. A 2001, 105, 451-458
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 451-458
-
-
Hsu, C.P.1
Hirata, S.2
Head-Gordon, M.3
-
21
-
-
0001260561
-
Time-Dependent Density Functional Theory within the Tamm-Dancoff Approximation
-
Hirata, S.; Head-Gordon, M. Time-Dependent Density Functional Theory within the Tamm-Dancoff Approximation Chem. Phys. Lett. 1999, 314, 291-299
-
(1999)
Chem. Phys. Lett.
, vol.314
, pp. 291-299
-
-
Hirata, S.1
Head-Gordon, M.2
-
22
-
-
11044226138
-
Efficient Thin-Film Organic Solar Cells Based on Pentacene/C-60 Heterojunctions
-
Yoo, S.; Domercq, B.; Kippelen, B. Efficient Thin-Film Organic Solar Cells Based on Pentacene/C-60 Heterojunctions Appl. Phys. Lett. 2004, 85, 5427-5429
-
(2004)
Appl. Phys. Lett.
, vol.85
, pp. 5427-5429
-
-
Yoo, S.1
Domercq, B.2
Kippelen, B.3
-
23
-
-
35148837589
-
60 Organic Solar Cells: Effects of Exciton Blocking Layer Thickness and Thermal Annealing
-
60 Organic Solar Cells: Effects of Exciton Blocking Layer Thickness and Thermal Annealing Solid-State Electron. 2007, 51, 1367-1375
-
(2007)
Solid-State Electron.
, vol.51
, pp. 1367-1375
-
-
Yoo, S.1
Potscavage, W.J.2
Domercq, B.3
Han, S.H.4
Li, T.D.5
Jones, S.C.6
Szoszkiewicz, R.7
Levi, D.8
Riedo, E.9
Marder, S.R.10
Kippelen, B.11
-
25
-
-
49049087706
-
60) Heterojunction Solar Cells: Device Performance and Degradation Mechanisms
-
60) Heterojunction Solar Cells: Device Performance and Degradation Mechanisms Org. Electron. 2008, 9, 656-660
-
(2008)
Org. Electron.
, vol.9
, pp. 656-660
-
-
Sullivan, P.1
Jones, T.S.2
-
26
-
-
70350648834
-
60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry
-
60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry J. Am. Chem. Soc. 2009, 131, 15777-15783
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 15777-15783
-
-
Yi, Y.P.1
Coropceanu, V.2
Bredas, J.L.3
-
27
-
-
79960728035
-
Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex
-
Minami, T.; Nakano, M.; Castet, F. Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex J. Phys. Chem. Lett. 2011, 2, 1725-1730
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 1725-1730
-
-
Minami, T.1
Nakano, M.2
Castet, F.3
-
28
-
-
84872950424
-
60 Model Complex in the Nonempirically Tuned Long-Range Corrected Density Functional Theory
-
60 Model Complex in the Nonempirically Tuned Long-Range Corrected Density Functional Theory Int. J. Quantum Chem. 2013, 113, 252-256
-
(2013)
Int. J. Quantum Chem.
, vol.113
, pp. 252-256
-
-
Minami, T.1
Ito, S.2
Nakano, M.3
-
29
-
-
78649246891
-
High Triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphenylisobenzofuran
-
Johnson, J. C.; Nozik, A. J.; Michl, J. High Triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphenylisobenzofuran J. Am. Chem. Soc. 2010, 132, 16302-16303
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 16302-16303
-
-
Johnson, J.C.1
Nozik, A.J.2
Michl, J.3
-
30
-
-
84882859463
-
The Role of Spin in the Kinetic Control of Recombination in Organic Photovoltaics
-
Rao, A.; Chow, P. C. Y.; Gelinas, S.; Schlenker, C. W.; Li, C. Z.; Yip, H. L.; Jen, A. K. Y.; Ginger, D. S.; Friend, R. H. The Role of Spin in the Kinetic Control of Recombination in Organic Photovoltaics Nature 2013, 500, 435-439
-
(2013)
Nature
, vol.500
, pp. 435-439
-
-
Rao, A.1
Chow, P.C.Y.2
Gelinas, S.3
Schlenker, C.W.4
Li, C.Z.5
Yip, H.L.6
Jen, A.K.Y.7
Ginger, D.S.8
Friend, R.H.9
-
31
-
-
79952584870
-
Evaluating the Performance of Dft Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (Ttf-Tcnq) as a Model Case
-
Sini, G.; Sears, J. S.; Bredas, J. L. Evaluating the Performance of Dft Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (Ttf-Tcnq) as a Model Case J. Chem. Theory Comput. 2011, 7, 602-609
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 602-609
-
-
Sini, G.1
Sears, J.S.2
Bredas, J.L.3
-
33
-
-
84863958645
-
The Impact of Molecular Orientation on the Photovoltaic Properties of a Phthalocyanine/Fullerene Heterojunction
-
Rand, B. P.; Cheyns, D.; Vasseur, K.; Giebink, N. C.; Mothy, S.; Yi, Y. P.; Coropceanu, V.; Beljonne, D.; Cornil, J.; Bredas, J. L.; Genoe, J. The Impact of Molecular Orientation on the Photovoltaic Properties of a Phthalocyanine/Fullerene Heterojunction Adv. Funct. Mater. 2012, 22, 2987-2995
-
(2012)
Adv. Funct. Mater.
, vol.22
, pp. 2987-2995
-
-
Rand, B.P.1
Cheyns, D.2
Vasseur, K.3
Giebink, N.C.4
Mothy, S.5
Yi, Y.P.6
Coropceanu, V.7
Beljonne, D.8
Cornil, J.9
Bredas, J.L.10
Genoe, J.11
-
34
-
-
33645949559
-
Self-Consistent Molecular-Orbital Methods. 23. A Polarization-Type Basis Set for 2nd-Row Elements
-
Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; Defrees, D. J.; Pople, J. A. Self-Consistent Molecular-Orbital Methods. 23. A Polarization-Type Basis Set for 2nd-Row Elements J. Chem. Phys. 1982, 77, 3654-3665
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654-3665
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
Pople, J.A.7
-
35
-
-
26844534384
-
Self-Consistent Molecular-Orbital Methods 0.20. Basis Set for Correlated Wave-Functions
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-Consistent Molecular-Orbital Methods 0.20. Basis Set for Correlated Wave-Functions J. Chem. Phys. 1980, 72, 650-654
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
36
-
-
0000189651
-
Density-Functional Thermochemistry. 3. The Role of Exact Exchange
-
Becke, A. D. Density-Functional Thermochemistry. 3. 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. T.; Yang, W. T.; 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.T.1
Yang, W.T.2
Parr, R.G.3
-
38
-
-
35748980308
-
General Performance of Density Functionals
-
Sousa, S. F.; Fernandes, P. A.; Ramos, M. J. General Performance of Density Functionals J. Phys. Chem. A 2007, 111, 10439-10452
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 10439-10452
-
-
Sousa, S.F.1
Fernandes, P.A.2
Ramos, M.J.3
-
39
-
-
33751009904
-
Density Functional Theory Including Dispersion Corrections for Intermolecular Interactions in a Large Benchmark Set of Biologically Relevant Molecules
-
Antony, J.; Grimme, S. Density Functional Theory Including Dispersion Corrections for Intermolecular Interactions in a Large Benchmark Set of Biologically Relevant Molecules Phys. Chem. Chem. Phys. 2006, 8, 5287-5293
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 5287-5293
-
-
Antony, J.1
Grimme, S.2
-
40
-
-
55849117399
-
Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections
-
Chai, J. D.; Head-Gordon, M. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 6615-6620
-
-
Chai, J.D.1
Head-Gordon, M.2
-
41
-
-
4243553426
-
Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior
-
Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior Phys. Rev. A 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
42
-
-
0035934184
-
A Long-Range Correction Scheme for Generalized-Gradient-Approximation Exchange Functionals
-
Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. A Long-Range Correction Scheme for Generalized-Gradient-Approximation Exchange Functionals J. Chem. Phys. 2001, 115, 3540-3544
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 3540-3544
-
-
Iikura, H.1
Tsuneda, T.2
Yanai, T.3
Hirao, K.4
-
43
-
-
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
-
44
-
-
33747615729
-
Importance of Short-Range Versus Long-Range Hartree-Fock Exchange for the Performance of Hybrid Density Functionals
-
Vydrov, O. A.; Heyd, J.; Krukau, A. V.; Scuseria, G. E. Importance of Short-Range Versus Long-Range Hartree-Fock Exchange for the Performance of Hybrid Density Functionals J. Chem. Phys. 2006, 125, 074106
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 074106
-
-
Vydrov, O.A.1
Heyd, J.2
Krukau, A.V.3
Scuseria, G.E.4
-
45
-
-
33845753887
-
Assessment of a Long-Range Corrected Hybrid Functional
-
Vydrov, O. A.; Scuseria, G. E. Assessment of a Long-Range Corrected Hybrid Functional J. Chem. Phys. 2006, 125, 234109
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 234109
-
-
Vydrov, O.A.1
Scuseria, G.E.2
-
46
-
-
34247352888
-
Tests of Functionals for Systems with Fractional Electron Number
-
Vydrov, O. A.; Scuseria, G. E.; Perdew, J. P. Tests of Functionals for Systems with Fractional Electron Number J. Chem. Phys. 2007, 126, 154109
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 154109
-
-
Vydrov, O.A.1
Scuseria, G.E.2
Perdew, J.P.3
-
47
-
-
40149109196
-
Systematic Optimization of Long-Range Corrected Hybrid Density Functionals
-
Chai, J. D.; Head-Gordon, M. Systematic Optimization of Long-Range Corrected Hybrid Density Functionals J. Chem. Phys. 2008, 128, 084106
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 084106
-
-
Chai, J.D.1
Head-Gordon, M.2
-
48
-
-
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.; Lzmaylov, 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.; Lyengar, 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, 2009.
-
(2009)
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
Lzmaylov, 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 Jr., 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
Lyengar, 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..
-
49
-
-
33746563448
-
Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package
-
Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; DiStasio, R. A.; Lochan, R. C.; Wang, T.; Beran, G. J. O.; Besley, N. A.; Herbert, J. M.; Lin, C. Y.; Van Voorhis, T.; Chien, S. H.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.; Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C. P.; Kedziora, G.; Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. A.; Rhee, Y. M.; Ritchie, J.; Rosta, E.; Sherrill, C. D.; Simmonett, A. C.; Subotnik, J. E.; Woodcock, H. L.; Zhang, W.; Bell, A. T.; Chakraborty, A. K.; Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F.; Kong, J.; Krylov, A. I.; Gill, P. M. W.; Head-Gordon, M. Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package Phys. Chem. Chem. Phys. 2006, 8, 3172-3191
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 3172-3191
-
-
Shao, Y.1
Molnar, L.F.2
Jung, Y.3
Kussmann, J.4
Ochsenfeld, C.5
Brown, S.T.6
Gilbert, A.T.B.7
Slipchenko, L.V.8
Levchenko, S.V.9
O'Neill, D.P.10
Distasio, R.A.11
Lochan, R.C.12
Wang, T.13
Beran, G.J.O.14
Besley, N.A.15
Herbert, J.M.16
Lin, C.Y.17
Van Voorhis, T.18
Chien, S.H.19
Sodt, A.20
Steele, R.P.21
Rassolov, V.A.22
Maslen, P.E.23
Korambath, P.P.24
Adamson, R.D.25
Austin, B.26
Baker, J.27
Byrd, E.F.C.28
Dachsel, H.29
Doerksen, R.J.30
Dreuw, A.31
Dunietz, B.D.32
Dutoi, A.D.33
Furlani, T.R.34
Gwaltney, S.R.35
Heyden, A.36
Hirata, S.37
Hsu, C.P.38
Kedziora, G.39
Khalliulin, R.Z.40
Klunzinger, P.41
Lee, A.M.42
Lee, M.S.43
Liang, W.44
Lotan, I.45
Nair, N.46
Peters, B.47
Proynov, E.I.48
Pieniazek, P.A.49
Rhee, Y.M.50
Ritchie, J.51
Rosta, E.52
Sherrill, C.D.53
Simmonett, A.C.54
Subotnik, J.E.55
Woodcock, H.L.56
Zhang, W.57
Bell, A.T.58
Chakraborty, A.K.59
Chipman, D.M.60
Keil, F.J.61
Warshel, A.62
Hehre, W.J.63
Schaefer, H.F.64
Kong, J.65
Krylov, A.I.66
Gill, P.M.W.67
Head-Gordon, M.68
more..
-
50
-
-
80052421200
-
Fundamental and Excitation Gaps in Molecules of Relevance for Organic Photovoltaics from an Optimally Tuned Range-Separated Hybrid Functional
-
Refaely-Abramson, S.; Baer, R.; Kronik, L. Fundamental and Excitation Gaps in Molecules of Relevance for Organic Photovoltaics from an Optimally Tuned Range-Separated Hybrid Functional Phys. Rev. B 2011, 8, 075144
-
(2011)
Phys. Rev. B
, vol.8
, pp. 075144
-
-
Refaely-Abramson, S.1
Baer, R.2
Kronik, L.3
-
51
-
-
80054927494
-
Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics
-
Isaacs, E. B.; Sharifzadeh, S.; Ma, B.; Neaton, J. B. Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics J. Phys. Chem. Lett. 2011, 2, 2531-2537
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 2531-2537
-
-
Isaacs, E.B.1
Sharifzadeh, S.2
Ma, B.3
Neaton, J.B.4
-
52
-
-
0037055014
-
The Vibrational Reorganization Energy in Pentacene: Molecular Influences on Charge Transport
-
Gruhn, N. E.; da Silva Filho, D. A.; Bill, T. G.; Malagoli, M.; Coropceanu, V.; Kahn, A.; Bredas, J. L. The Vibrational Reorganization Energy in Pentacene: Molecular Influences on Charge Transport J. Am. Chem. Soc. 2002, 124, 7918-7919
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 7918-7919
-
-
Gruhn, N.E.1
Da Silva Filho, D.A.2
Bill, T.G.3
Malagoli, M.4
Coropceanu, V.5
Kahn, A.6
Bredas, J.L.7
-
53
-
-
0000837076
-
Electron Affinities of Some Polycyclic Aromatic Hydrocarbons, Obtained from Electron-Transfer Equilibria
-
Crocker, L.; Wang, T.; Kebarle, P. Electron Affinities of Some Polycyclic Aromatic Hydrocarbons, Obtained from Electron-Transfer Equilibria J. Am. Chem. Soc. 1993, 115, 7818-7822
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 7818-7822
-
-
Crocker, L.1
Wang, T.2
Kebarle, P.3
-
54
-
-
79961082947
-
First-Principles Gw Calculations for Fullerenes, Porphyrins, Phtalocyanine, and Other Molecules of Interest for Organic Photovoltaic Applications
-
Blase, X.; Attaccalite, C.; Olevano, V. First-Principles Gw Calculations for Fullerenes, Porphyrins, Phtalocyanine, and Other Molecules of Interest for Organic Photovoltaic Applications Phys. Rev. B 2011, 83, 115103
-
(2011)
Phys. Rev. B
, vol.83
, pp. 115103
-
-
Blase, X.1
Attaccalite, C.2
Olevano, V.3
-
57
-
-
0036590831
-
Electronic States and Transitions in C-60 and C-70 Fullerenes
-
Orlandi, G.; Negri, F. Electronic States and Transitions in C-60 and C-70 Fullerenes Photochem. Photobiol. Sci. 2002, 1, 289-308
-
(2002)
Photochem. Photobiol. Sci.
, vol.1
, pp. 289-308
-
-
Orlandi, G.1
Negri, F.2
-
58
-
-
0001367647
-
Luminescence from C-60 Single Crystals in Glassy Phase under Site-Selective Excitation
-
Akimoto, I.; Ashida, M.; Kan'no, K. Luminescence from C-60 Single Crystals in Glassy Phase under Site-Selective Excitation Chem. Phys. Lett. 1998, 292, 561-566
-
(1998)
Chem. Phys. Lett.
, vol.292
, pp. 561-566
-
-
Akimoto, I.1
Ashida, M.2
Kan'No, K.3
-
59
-
-
3042811341
-
Perfluoropentacene: High-Performance P-N Junctions and Complementary Circuits with Pentacene
-
Sakamoto, Y.; Suzuki, T.; Kobayashi, M.; Gao, Y.; Fukai, Y.; Inoue, Y.; Sato, F.; Tokito, S. Perfluoropentacene: High-Performance P-N Junctions and Complementary Circuits with Pentacene J. Am. Chem. Soc. 2004, 126, 8138-8140
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 8138-8140
-
-
Sakamoto, Y.1
Suzuki, T.2
Kobayashi, M.3
Gao, Y.4
Fukai, Y.5
Inoue, Y.6
Sato, F.7
Tokito, S.8
-
60
-
-
33748709045
-
Optical Properties of Pentacene Thin Films and Single Crystals
-
Faltermeier, D.; Gompf, B.; Dressel, M.; Tripathi, A. K.; Pflaum, J. Optical Properties of Pentacene Thin Films and Single Crystals Phys. Rev. B 2006, 74, 125416
-
(2006)
Phys. Rev. B
, vol.74
, pp. 125416
-
-
Faltermeier, D.1
Gompf, B.2
Dressel, M.3
Tripathi, A.K.4
Pflaum, J.5
-
61
-
-
0037696985
-
Exciton Dynamics in Pentacene Thin-Films Studied by Pump-Probe Spectroscopy
-
Jundt, C.; Klein, G.; Sipp, B.; Lemoigne, J.; Joucla, M.; Villaeys, A. A. Exciton Dynamics in Pentacene Thin-Films Studied by Pump-Probe Spectroscopy Chem. Phys. Lett. 1995, 241, 84-88
-
(1995)
Chem. Phys. Lett.
, vol.241
, pp. 84-88
-
-
Jundt, C.1
Klein, G.2
Sipp, B.3
Lemoigne, J.4
Joucla, M.5
Villaeys, A.A.6
-
62
-
-
84983881281
-
Hetero-Fission in Pentacene-Doped Tetracene Single-Crystals
-
Burgos, J.; Pope, M.; Swenberg, C. E.; Alfano, R. R. Hetero-Fission in Pentacene-Doped Tetracene Single-Crystals Phys. Status Solidi B 1977, 83, 249-256
-
(1977)
Phys. Status Solidi B
, vol.83
, pp. 249-256
-
-
Burgos, J.1
Pope, M.2
Swenberg, C.E.3
Alfano, R.R.4
-
63
-
-
84882432931
-
Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional
-
Agrawal, P.; Tkatchenko, A.; Kronik, L. Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional J. Chem. Theory Comput. 2013, 9, 3473-3478
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 3473-3478
-
-
Agrawal, P.1
Tkatchenko, A.2
Kronik, L.3
|