-
1
-
-
84866420073
-
Light-Driven Water Oxidation for Solar Fuels
-
Young, K. J.; Martini, L. A.; Milot, R. L.; Snoeberger, R. C., III; Batista, V. S.; Schmuttenmaer, C. A.; Crabtree, R. H.; Brudvig, G. W. Light-Driven Water Oxidation for Solar Fuels Coord. Chem. Rev. 2012, 256, 2503-2520
-
(2012)
Coord. Chem. Rev.
, vol.256
, pp. 2503-2520
-
-
Young, K.J.1
Martini, L.A.2
Milot, R.L.3
Snoeberger III, R.C.4
Batista, V.S.5
Schmuttenmaer, C.A.6
Crabtree, R.H.7
Brudvig, G.W.8
-
2
-
-
79958823868
-
Inverse Design and Synthesis of Acac-Coumarin Anchors for Robust TiO2 Sensitization
-
Xiao, D.; Martini, L. A.; Snoeberger, R. C.; Crabtree, R. H.; Batista, V. S. Inverse Design and Synthesis of Acac-Coumarin Anchors for Robust TiO2 Sensitization J. Am. Chem. Soc. 2011, 133, 9014-9022
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 9014-9022
-
-
Xiao, D.1
Martini, L.A.2
Snoeberger, R.C.3
Crabtree, R.H.4
Batista, V.S.5
-
3
-
-
84888582573
-
Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 Correlated to the Linker Single Molecule Conductance
-
Negre, C. F. A.; Milot, R. L.; Martini, L. A.; Ding, W.; Crabtree, R. H.; Schmuttenmaer, C. A.; Batista, V. S. Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 Correlated to the Linker Single Molecule Conductance J. Phys. Chem. C 2013, 117, 24462-24470
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 24462-24470
-
-
Negre, C.F.A.1
Milot, R.L.2
Martini, L.A.3
Ding, W.4
Crabtree, R.H.5
Schmuttenmaer, C.A.6
Batista, V.S.7
-
4
-
-
84880550676
-
Modular Assembly of High-Potential Zinc Porphyrin Photosensitizers Attached to TiO2 with a Series of Anchoring Groups
-
Martini, L. A.; Moore, G. F.; Milot, R. L.; Cai, L. Z.; Sheehan, S. W.; Schmuttenmaer, C. A.; Brudvig, G. W.; Crabtree, R. H. Modular Assembly of High-Potential Zinc Porphyrin Photosensitizers Attached to TiO2 with a Series of Anchoring Groups J. Phys. Chem. C 2013, 117, 14526-14533
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 14526-14533
-
-
Martini, L.A.1
Moore, G.F.2
Milot, R.L.3
Cai, L.Z.4
Sheehan, S.W.5
Schmuttenmaer, C.A.6
Brudvig, G.W.7
Crabtree, R.H.8
-
5
-
-
84879080540
-
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
-
Akimov, A. V.; Neukirch, A. J.; Prezhdo, O. V. Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces Chem. Rev. 2013, 113, 4496-4565
-
(2013)
Chem. Rev.
, vol.113
, pp. 4496-4565
-
-
Akimov, A.V.1
Neukirch, A.J.2
Prezhdo, O.V.3
-
6
-
-
84875652261
-
Artificial Photosynthesis as a Frontier Technology for Energy Sustainability
-
Faunce, T.; Styring, S.; Wasielewski, M. R.; Brudvig, G. W.; Rutherford, A. W.; Messinger, J.; Lee, A. F.; Hill, C. L.; deGroot, H.; Fontecave, M. Artificial Photosynthesis as a Frontier Technology for Energy Sustainability Energy Environ. Sci. 2013, 6, 1074-1076
-
(2013)
Energy Environ. Sci.
, vol.6
, pp. 1074-1076
-
-
Faunce, T.1
Styring, S.2
Wasielewski, M.R.3
Brudvig, G.W.4
Rutherford, A.W.5
Messinger, J.6
Lee, A.F.7
Hill, C.L.8
Degroot, H.9
Fontecave, M.10
-
7
-
-
82155171350
-
Photoinduced Electron Transfer and Charge-Recombination in 2-Ureido-4[1H]-Pyrimidinone Quadruple Hydrogen-Bonded Porphyrin-Fullerene Assemblies
-
Yu, M.-L.; Wang, S.-M.; Feng, K.; Khoury, T.; Crossley, M. J.; Yang, F.; Zhang, J.-P.; Tung, C.-H.; Wu, L.-Z. Photoinduced Electron Transfer and Charge-Recombination in 2-Ureido-4[1H]-Pyrimidinone Quadruple Hydrogen-Bonded Porphyrin-Fullerene Assemblies J. Phys. Chem. C 2011, 115, 23634-23641
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 23634-23641
-
-
Yu, M.-L.1
Wang, S.-M.2
Feng, K.3
Khoury, T.4
Crossley, M.J.5
Yang, F.6
Zhang, J.-P.7
Tung, C.-H.8
Wu, L.-Z.9
-
8
-
-
61349193122
-
Long-Range Electron Transfer in Artificial Systems with d6 and d8Metal Photosensitizers
-
Wenger, O. S. Long-Range Electron Transfer in Artificial Systems with d6 and d8Metal Photosensitizers Coord. Chem. Rev. 2009, 253, 1439-1457
-
(2009)
Coord. Chem. Rev.
, vol.253
, pp. 1439-1457
-
-
Wenger, O.S.1
-
9
-
-
84864922057
-
Hydrogen-Bonding Effects on the Formation and Lifetimes of Charge-Separated States in Molecular Triads
-
Hankache, J.; Niemi, M.; Lemmetyinen, H.; Wenger, O. S. Hydrogen-Bonding Effects on the Formation and Lifetimes of Charge-Separated States in Molecular Triads J. Phys. Chem. A 2012, 116, 8159-8168
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 8159-8168
-
-
Hankache, J.1
Niemi, M.2
Lemmetyinen, H.3
Wenger, O.S.4
-
10
-
-
72949109936
-
Solar Fuels via Artificial Photosynthesis
-
Gust, D.; Moore, T. A.; Moore, A. L. Solar Fuels via Artificial Photosynthesis Acc. Chem. Res. 2009, 42, 1890-1898
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 1890-1898
-
-
Gust, D.1
Moore, T.A.2
Moore, A.L.3
-
11
-
-
84875910871
-
Quantum Coherence Controls the Charge Separation in a Prototypical Artificial Light-Harvesting System
-
Andrea Rozzi, C.; Maria Falke, S.; Spallanzani, N.; Rubio, A.; Molinari, E.; Brida, D.; Maiuri, M.; Cerullo, G.; Schramm, H.; Christoffers, J. Quantum Coherence Controls the Charge Separation in a Prototypical Artificial Light-Harvesting System Nat. Commun. 2013, 4, 1602
-
(2013)
Nat. Commun.
, vol.4
, pp. 1602
-
-
Andrea Rozzi, C.1
Maria Falke, S.2
Spallanzani, N.3
Rubio, A.4
Molinari, E.5
Brida, D.6
Maiuri, M.7
Cerullo, G.8
Schramm, H.9
Christoffers, J.10
-
12
-
-
80555157669
-
Porphyrin-Sensitized Solar Cells with Cobalt (II/III)-Based Redox Electrolyte Exceed 12% Efficiency
-
Yella, A.; Lee, H.-W.; Tsao, H. N.; Yi, C.; Chandiran, A. K.; Nazeeruddin, M. K.; Diau, E. W.-G.; Yeh, C.-Y.; Zakeeruddin, S. M.; Grätzel, M. Porphyrin-Sensitized Solar Cells with Cobalt (II/III)-Based Redox Electrolyte Exceed 12% Efficiency Science 2011, 334, 629-634
-
(2011)
Science
, vol.334
, pp. 629-634
-
-
Yella, A.1
Lee, H.-W.2
Tsao, H.N.3
Yi, C.4
Chandiran, A.K.5
Nazeeruddin, M.K.6
Diau, E.W.-G.7
Yeh, C.-Y.8
Zakeeruddin, S.M.9
Grätzel, M.10
-
13
-
-
84899082031
-
A Bioinspired Redox Relay That Mimics Radical Interactions of the Tyr-His Pairs of Photosystem II
-
Megiatto, J. D., Jr; Méndez-Hernández, D. D.; Tejeda-Ferrari, M. E.; Teillout, A.-L.; Llansola-Portolés, M. J.; Kodis, G.; Poluektov, O. G.; Rajh, T.; Mujica, V.; Groy, T. L. A Bioinspired Redox Relay That Mimics Radical Interactions of the Tyr-His Pairs of Photosystem II Nat. Chem. 2014, 6, 423-428
-
(2014)
Nat. Chem.
, vol.6
, pp. 423-428
-
-
Megiatto Jr., J.D.1
Méndez-Hernández, D.D.2
Tejeda-Ferrari, M.E.3
Teillout, A.-L.4
Llansola-Portolés, M.J.5
Kodis, G.6
Poluektov, O.G.7
Rajh, T.8
Mujica, V.9
Groy, T.L.10
-
14
-
-
72449125581
-
Highly Efficient Photocathodes for Dye-Sensitized Tandem Solar Cells
-
Nattestad, A.; Mozer, A. J.; Fischer, M. K. R.; Cheng, Y.-B.; Mishra, A.; Bäuerle, P.; Bach, U. Highly Efficient Photocathodes for Dye-Sensitized Tandem Solar Cells Nat. Mater. 2010, 9, 31-35
-
(2010)
Nat. Mater.
, vol.9
, pp. 31-35
-
-
Nattestad, A.1
Mozer, A.J.2
Fischer, M.K.R.3
Cheng, Y.-B.4
Mishra, A.5
Bäuerle, P.6
Bach, U.7
-
15
-
-
79961091769
-
Electron Transfer Dynamics in Dye-Sensitized Solar Cells
-
Listorti, A.; O'Regan, B.; Durrant, J. R. Electron Transfer Dynamics in Dye-Sensitized Solar Cells Chem. Mater. 2011, 23, 3381-3399
-
(2011)
Chem. Mater.
, vol.23
, pp. 3381-3399
-
-
Listorti, A.1
O'Regan, B.2
Durrant, J.R.3
-
16
-
-
67650090442
-
Core-Tetrasubstituted Naphthalene Diimides by Stille Cross-Coupling Reactions and Characterization of Their Optical and Redox Properties
-
Suraru, S.-L.; Würthner, F. Core-Tetrasubstituted Naphthalene Diimides by Stille Cross-Coupling Reactions and Characterization of Their Optical and Redox Properties Synthesis 2009, 2009, 1841-1845
-
(2009)
Synthesis
, vol.2009
, pp. 1841-1845
-
-
Suraru, S.-L.1
Würthner, F.2
-
17
-
-
84055181389
-
Elongation of Lifetime of the Charge-Separated State of Ferrocene-Naphthalenediimide-[60]Fullerene Triad via Stepwise Electron Transfer
-
Supur, M.; El-Khouly, M. E.; Seok, J. H.; Kay, K.-Y.; Fukuzumi, S. Elongation of Lifetime of the Charge-Separated State of Ferrocene- Naphthalenediimide-[60]Fullerene Triad via Stepwise Electron Transfer J. Phys. Chem. A 2011, 115, 14430-14437
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 14430-14437
-
-
Supur, M.1
El-Khouly, M.E.2
Seok, J.H.3
Kay, K.-Y.4
Fukuzumi, S.5
-
18
-
-
84868524218
-
Aggregation in a High-Mobility N-Type Low-Bandgap Copolymer with Implications on Semicrystalline Morphology
-
Steyrleuthner, R.; Schubert, M.; Howard, I.; Klaumünzer, B.; Schilling, K.; Chen, Z.; Saalfrank, P.; Laquai, F.; Facchetti, A.; Neher, D. Aggregation in a High-Mobility N-Type Low-Bandgap Copolymer with Implications on Semicrystalline Morphology J. Am. Chem. Soc. 2012, 134, 18303-18317
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 18303-18317
-
-
Steyrleuthner, R.1
Schubert, M.2
Howard, I.3
Klaumünzer, B.4
Schilling, K.5
Chen, Z.6
Saalfrank, P.7
Laquai, F.8
Facchetti, A.9
Neher, D.10
-
19
-
-
68249149028
-
Ordered and Oriented Supramolecular N/p-Heterojunction Surface Architectures: Completion of the Primary Color Collection
-
Kishore, R. S. K.; Kel, O.; Banerji, N.; Emery, D.; Bollot, G.; Mareda, J.; Gomez-Casado, A.; Jonkheijm, P.; Huskens, J.; Maroni, P. Ordered and Oriented Supramolecular N/p-Heterojunction Surface Architectures: Completion of the Primary Color Collection J. Am. Chem. Soc. 2009, 131, 11106-11116
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 11106-11116
-
-
Kishore, R.S.K.1
Kel, O.2
Banerji, N.3
Emery, D.4
Bollot, G.5
Mareda, J.6
Gomez-Casado, A.7
Jonkheijm, P.8
Huskens, J.9
Maroni, P.10
-
20
-
-
77953309012
-
Core-Substituted Naphthalenediimides
-
Sakai, N.; Mareda, J.; Vauthey, E.; Matile, S. Core-Substituted Naphthalenediimides Chem. Commun. 2010, 46, 4225-4237
-
(2010)
Chem. Commun.
, vol.46
, pp. 4225-4237
-
-
Sakai, N.1
Mareda, J.2
Vauthey, E.3
Matile, S.4
-
21
-
-
38149122230
-
Chemistry of Naphthalene Diimides
-
Bhosale, S. V.; Jani, C. H.; Langford, S. J. Chemistry of Naphthalene Diimides Chem. Soc. Rev. 2008, 37, 331
-
(2008)
Chem. Soc. Rev.
, vol.37
, pp. 331
-
-
Bhosale, S.V.1
Jani, C.H.2
Langford, S.J.3
-
22
-
-
34250219302
-
Cyanonaphthalene Diimide Semiconductors for Air-Stable, Flexible, and Optically Transparent N-Channel Field-Effect Transistors
-
Jones, B. A.; Facchetti, A.; Marks, T. J.; Wasielewski, M. R. Cyanonaphthalene Diimide Semiconductors for Air-Stable, Flexible, and Optically Transparent N-Channel Field-Effect Transistors Chem. Mater. 2007, 19, 2703-2705
-
(2007)
Chem. Mater.
, vol.19
, pp. 2703-2705
-
-
Jones, B.A.1
Facchetti, A.2
Marks, T.J.3
Wasielewski, M.R.4
-
23
-
-
0035871062
-
Phenothiazine Photosensitizers for Onium Salt Photoinitiated Cationic Polymerization
-
Gomurashvili, Z.; Crivello, J. V. Phenothiazine Photosensitizers for Onium Salt Photoinitiated Cationic Polymerization J. Polym. Sci., Part A: Polym. Chem. 2001, 39, 1187-1197
-
(2001)
J. Polym. Sci., Part A: Polym. Chem.
, vol.39
, pp. 1187-1197
-
-
Gomurashvili, Z.1
Crivello, J.V.2
-
24
-
-
37049000173
-
Tuning Orbital Energetics in Arylene Diimide Semiconductors. Materials Design for Ambient Stability of N-Type Charge Transport
-
Jones, B. A.; Facchetti, A.; Wasielewski, M. R.; Marks, T. J. Tuning Orbital Energetics in Arylene Diimide Semiconductors. Materials Design for Ambient Stability of N-Type Charge Transport J. Am. Chem. Soc. 2007, 129, 15259-15278
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 15259-15278
-
-
Jones, B.A.1
Facchetti, A.2
Wasielewski, M.R.3
Marks, T.J.4
-
25
-
-
0032221816
-
Towards an Order-N DFT Method
-
Guerra, C. F.; Snijders, J. G.; Velde, G. te; Baerends, E. J. Towards an Order-N DFT Method Theor. Chem. Acc. 1998, 99, 391-403
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 391-403
-
-
Guerra, C.F.1
Snijders, J.G.2
Velde, G.T.3
Baerends, E.J.4
-
26
-
-
20644438873
-
Chemistry with ADF
-
Te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931-967
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
27
-
-
84905061581
-
-
SCM: Required citations - ADF (accessed Oct 9)
-
SCM: Required citations-ADF http://www.scm.com/Doc/Doc2012/Background/ References/page4.html (accessed Oct 9, 2012).
-
(2012)
-
-
-
28
-
-
0033465061
-
An Implementation of the Conductor-like Screening Model of Solvation within the Amsterdam Density Functional Package
-
Pye, C. C.; Ziegler, T. An Implementation of the Conductor-like Screening Model of Solvation within the Amsterdam Density Functional Package Theor. Chem. Acc. 1999, 101, 396-408
-
(1999)
Theor. Chem. Acc.
, vol.101
, pp. 396-408
-
-
Pye, C.C.1
Ziegler, T.2
-
29
-
-
77951680464
-
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104-154104-19
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104-15410419
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
30
-
-
78650624989
-
Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells
-
Pastore, M.; Fantacci, S.; De Angelis, F. Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells J. Phys. Chem. C 2010, 114, 22742-22750
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 22742-22750
-
-
Pastore, M.1
Fantacci, S.2
De Angelis, F.3
-
31
-
-
77955572173
-
Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands
-
Wang, T.; Brudvig, G. W.; Batista, V. S. Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands J. Chem. Theory Comput. 2010, 6, 2395-2401
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2395-2401
-
-
Wang, T.1
Brudvig, G.W.2
Batista, V.S.3
-
32
-
-
3242660081
-
Asymptotic Correction of the Exchange-correlation Kernel of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excitations
-
Gritsenko, O.; Baerends, E. J. Asymptotic Correction of the Exchange-correlation Kernel of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excitations J. Chem. Phys. 2004, 121, 655-660
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 655-660
-
-
Gritsenko, O.1
Baerends, E.J.2
-
33
-
-
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
-
34
-
-
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
-
35
-
-
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
-
36
-
-
70450206724
-
-
Revision D.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.; 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.; Ö. Farkas; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision D.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
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 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
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, Ö.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
37
-
-
84961980477
-
Quantum Mechanical Continuum Solvation Models
-
Tomasi, J.; Mennucci, B.; Cammi, R. Quantum Mechanical Continuum Solvation Models Chem. Rev. 2005, 105, 2999-3093
-
(2005)
Chem. Rev.
, vol.105
, pp. 2999-3093
-
-
Tomasi, J.1
Mennucci, B.2
Cammi, R.3
-
38
-
-
0345060761
-
Quantum Chemical Probes of Electron-Transfer Kinetics: The Nature of Donor-Acceptor Interactions
-
Newton, M. D. Quantum Chemical Probes of Electron-Transfer Kinetics: The Nature of Donor-Acceptor Interactions Chem. Rev. 1991, 91, 767-792
-
(1991)
Chem. Rev.
, vol.91
, pp. 767-792
-
-
Newton, M.D.1
-
39
-
-
0344236180
-
Charge Transport in Columnar Stacked Triphenylenes: Effects of Conformational Fluctuations on Charge Transfer Integrals and Site Energies
-
Senthilkumar, K.; Grozema, F. C.; Bickelhaupt, F. M.; Siebbeles, L. D. A. Charge Transport in Columnar Stacked Triphenylenes: Effects of Conformational Fluctuations on Charge Transfer Integrals and Site Energies J. Chem. Phys. 2003, 119, 9809-9817
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 9809-9817
-
-
Senthilkumar, K.1
Grozema, F.C.2
Bickelhaupt, F.M.3
Siebbeles, L.D.A.4
-
40
-
-
27144551290
-
Absolute Rates of Hole Transfer in DNA
-
Senthilkumar, K.; Grozema, F. C.; Guerra, C. F.; Bickelhaupt, F. M.; Lewis, F. D.; Berlin, Y. A.; Ratner, M. A.; Siebbeles, L. D. A. Absolute Rates of Hole Transfer in DNA J. Am. Chem. Soc. 2005, 127, 14894-14903
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 14894-14903
-
-
Senthilkumar, K.1
Grozema, F.C.2
Guerra, C.F.3
Bickelhaupt, F.M.4
Lewis, F.D.5
Berlin, Y.A.6
Ratner, M.A.7
Siebbeles, L.D.A.8
-
41
-
-
78650880655
-
Electronic Coupling Matrix Elements from Charge Constrained Density Functional Theory Calculations Using a Plane Wave Basis Set
-
Oberhofer, H.; Blumberger, J. Electronic Coupling Matrix Elements from Charge Constrained Density Functional Theory Calculations Using a Plane Wave Basis Set J. Chem. Phys. 2010, 133, 244105-244105-10
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 244105-24410510
-
-
Oberhofer, H.1
Blumberger, J.2
-
42
-
-
69149111280
-
Charge Constrained Density Functional Molecular Dynamics for Simulation of Condensed Phase Electron Transfer Reactions
-
Oberhofer, H.; Blumberger, J. Charge Constrained Density Functional Molecular Dynamics for Simulation of Condensed Phase Electron Transfer Reactions J. Chem. Phys. 2009, 131, 064101-064101-11
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 064101-06410111
-
-
Oberhofer, H.1
Blumberger, J.2
-
43
-
-
33750462749
-
Extracting Electron Transfer Coupling Elements from Constrained Density Functional Theory
-
Wu, Q.; Voorhis, T. V. Extracting Electron Transfer Coupling Elements from Constrained Density Functional Theory J. Chem. Phys. 2006, 125, 164105
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 164105
-
-
Wu, Q.1
Voorhis, T.V.2
-
44
-
-
84904983302
-
-
CPMD, Copyright IBM Corp 1990-2008, Copyright MPI fürFestkö rperforschung Stuttgart
-
CPMD, http://www.cpmd.org/, Copyright IBM Corp 1990-2008, Copyright MPI fürFestkörperforschung Stuttgart 1997-2001.
-
(1997)
-
-
-
45
-
-
0000160164
-
Separable Dual-Space Gaussian Pseudopotentials
-
Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
46
-
-
5644303218
-
Intramolecular Charge Transfer in Aromatic Free Radicals
-
McConnell, H. M. Intramolecular Charge Transfer in Aromatic Free Radicals J. Chem. Phys. 1961, 35, 508-515
-
(1961)
J. Chem. Phys.
, vol.35
, pp. 508-515
-
-
McConnell, H.M.1
-
47
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
48
-
-
0001297864
-
Approximation of the Exchange-Correlation Kohn-Sham Potential with a Statistical Average of Different Orbital Model Potentials
-
Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. Approximation of the Exchange-Correlation Kohn-Sham Potential with a Statistical Average of Different Orbital Model Potentials Chem. Phys. Lett. 1999, 302, 199-207
-
(1999)
Chem. Phys. Lett.
, vol.302
, pp. 199-207
-
-
Gritsenko, O.V.1
Schipper, P.R.T.2
Baerends, E.J.3
-
49
-
-
0000211269
-
Molecular Calculations of Excitation Energies and (hyper)polarizabilities with a Statistical Average of Orbital Model Exchange-Correlation Potentials
-
Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. Molecular Calculations of Excitation Energies and (hyper)polarizabilities with a Statistical Average of Orbital Model Exchange-Correlation Potentials J. Chem. Phys. 2000, 112, 1344-1352
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 1344-1352
-
-
Schipper, P.R.T.1
Gritsenko, O.V.2
Van Gisbergen, S.J.A.3
Baerends, E.J.4
-
50
-
-
10944234613
-
Performance of the OPBE Exchange-Correlation Functional
-
Swart, M.; Ehlers, A. W.; Lammertsma, K. Performance of the OPBE Exchange-Correlation Functional Mol. Phys. 2004, 102, 2467-2474
-
(2004)
Mol. Phys.
, vol.102
, pp. 2467-2474
-
-
Swart, M.1
Ehlers, A.W.2
Lammertsma, K.3
-
51
-
-
0035730848
-
Reparameterization of Hybrid Functionals Based on Energy Differences of States of Different Multiplicity
-
Reiher, M.; Salomon, O.; Hess, B. A. Reparameterization of Hybrid Functionals Based on Energy Differences of States of Different Multiplicity Theor. Chem. Acc. 2001, 107, 48-55
-
(2001)
Theor. Chem. Acc.
, vol.107
, pp. 48-55
-
-
Reiher, M.1
Salomon, O.2
Hess, B.A.3
-
52
-
-
43049141516
-
The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals
-
Zhao, Y.; Truhlar, D. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals Theor. Chem. Acc. 2008, 120, 215-241
-
(2008)
Theor. Chem. Acc.
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.2
-
53
-
-
33845328066
-
A New Local Density Functional for Main-Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions
-
Zhao, Y.; Truhlar, D. G. A New Local Density Functional for Main-Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Phys. 2006, 125, 194101-194101-18
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 194101-19410118
-
-
Zhao, Y.1
Truhlar, D.G.2
-
54
-
-
2342529664
-
Making a Molecular Wire: Charge and Spin Transport through Para-Phenylene Oligomers
-
Weiss, E. A.; Ahrens, M. J.; Sinks, L. E.; Gusev, A. V.; Ratner, M. A.; Wasielewski, M. R. Making a Molecular Wire: Charge and Spin Transport through Para-Phenylene Oligomers J. Am. Chem. Soc. 2004, 126, 5577-5584
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 5577-5584
-
-
Weiss, E.A.1
Ahrens, M.J.2
Sinks, L.E.3
Gusev, A.V.4
Ratner, M.A.5
Wasielewski, M.R.6
-
55
-
-
0010884753
-
On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. i
-
Marcus, R. A. On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. I J. Chem. Phys. 1956, 24, 966-978
-
(1956)
J. Chem. Phys.
, vol.24
, pp. 966-978
-
-
Marcus, R.A.1
-
56
-
-
61849090850
-
Tunneling Barrier Effects on Photoinduced Charge Transfer through Covalent Rigid Rod-Like Bridges
-
Hanss, D.; Wenger, O. S. Tunneling Barrier Effects on Photoinduced Charge Transfer through Covalent Rigid Rod-Like Bridges Inorg. Chem. 2009, 48, 671-680
-
(2009)
Inorg. Chem.
, vol.48
, pp. 671-680
-
-
Hanss, D.1
Wenger, O.S.2
|