-
1
-
-
2342486652
-
The Path to Ubiquitous and Low-Cost Organic Electronic Appliances on Plastic
-
Forrest, S. R. The Path to Ubiquitous and Low-Cost Organic Electronic Appliances on Plastic Nature 2004, 428, 911-918
-
(2004)
Nature
, vol.428
, pp. 911-918
-
-
Forrest, S.R.1
-
2
-
-
32544436306
-
Poly(arylene etynylene)s: From Synthesis to Application
-
Bunz, U. H. F. Poly(arylene etynylene)s: From Synthesis to Application Adv. Polym. Sci. 2005, 177, 1-52
-
(2005)
Adv. Polym. Sci.
, vol.177
, pp. 1-52
-
-
Bunz, U.H.F.1
-
3
-
-
0027985719
-
A New Architecture for Polymer Transistors
-
Yang, Y.; Heeger, A. J. A New Architecture for Polymer Transistors Nature 1994, 372, 344-346
-
(1994)
Nature
, vol.372
, pp. 344-346
-
-
Yang, Y.1
Heeger, A.J.2
-
4
-
-
0029639809
-
Image-Enhancement with Polymer Grid Triode Arrays
-
Heeger, A. J.; Heeger, D. J.; Langan, J.; Yang, Y. Image-Enhancement with Polymer Grid Triode Arrays Science 1995, 270, 1642-1644
-
(1995)
Science
, vol.270
, pp. 1642-1644
-
-
Heeger, A.J.1
Heeger, D.J.2
Langan, J.3
Yang, Y.4
-
5
-
-
0037192480
-
Hybrid Nanorod-Polymer Solar Cells
-
Huynh, W. U.; Dittmer, J. J.; Alivisatos, A. P. Hybrid Nanorod-Polymer Solar Cells Science 2002, 295, 2425-2427
-
(2002)
Science
, vol.295
, pp. 2425-2427
-
-
Huynh, W.U.1
Dittmer, J.J.2
Alivisatos, A.P.3
-
6
-
-
31744445925
-
How Single Conjugated Polymer Molecules Respond to Electric Fields
-
Schindler, F.; Lupton, J. M.; Muller, J.; Feldmann, J.; Scherf, U. How Single Conjugated Polymer Molecules Respond to Electric Fields Nat. Mater. 2006, 5, 141-6
-
(2006)
Nat. Mater.
, vol.5
, pp. 141-146
-
-
Schindler, F.1
Lupton, J.M.2
Muller, J.3
Feldmann, J.4
Scherf, U.5
-
7
-
-
13844320771
-
Optical Excitations in Organic Dendrimers Investigated by Time-Resolved and Nonlinear Optical Spectroscopy
-
Goodson, T. G. Optical Excitations in Organic Dendrimers Investigated by Time-Resolved and Nonlinear Optical Spectroscopy Acc. Chem. Res. 2005, 38, 99-107
-
(2005)
Acc. Chem. Res.
, vol.38
, pp. 99-107
-
-
Goodson, T.G.1
-
8
-
-
84865960649
-
Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria
-
Fujita, T.; Brookes, J. C.; Saikin, S. K.; Aspuru-Guzik, A. Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria J. Phys. Chem. Lett. 2012, 3, 2357-2361
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2357-2361
-
-
Fujita, T.1
Brookes, J.C.2
Saikin, S.K.3
Aspuru-Guzik, A.4
-
9
-
-
1842413698
-
Electronic Coherence and Collective Optical Excitations of Conjugated Molecules
-
Mukamel, S.; Tretiak, S.; Wagersreiter, T.; Chernyak, V. Electronic Coherence and Collective Optical Excitations of Conjugated Molecules Science 1997, 277, 781-787
-
(1997)
Science
, vol.277
, pp. 781-787
-
-
Mukamel, S.1
Tretiak, S.2
Wagersreiter, T.3
Chernyak, V.4
-
10
-
-
0035540768
-
Nobel Lecture: Semiconducting and Metallic Polymers: The Fourth Generation of Polymeric Materials
-
Heeger, A. J. Nobel Lecture: Semiconducting and Metallic Polymers: The Fourth Generation of Polymeric Materials Rev. Mod. Phys. 2001, 73, 681-700
-
(2001)
Rev. Mod. Phys.
, vol.73
, pp. 681-700
-
-
Heeger, A.J.1
-
11
-
-
0028138875
-
Electronic Coherence and Nonlinear Susceptibilities of Conjugated Polyenes
-
Mukamel, S.; Takahashi, A.; Wang, H. X.; Chen, G. H. Electronic Coherence and Nonlinear Susceptibilities of Conjugated Polyenes Science 1994, 266, 250-254
-
(1994)
Science
, vol.266
, pp. 250-254
-
-
Mukamel, S.1
Takahashi, A.2
Wang, H.X.3
Chen, G.H.4
-
12
-
-
0036759653
-
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules
-
Tretiak, S.; Mukamel, S. Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules Chem. Rev. 2002, 102, 3171-3212
-
(2002)
Chem. Rev.
, vol.102
, pp. 3171-3212
-
-
Tretiak, S.1
Mukamel, S.2
-
13
-
-
34247844362
-
Experimental and Computational Investigation of Unsymmetrical Cyanine Dyes: Understanding Torsionally Responsive Fluorogenic Dyes
-
Silva, G. L.; Ediz, V.; Yaron, D.; Armitage, B. A. Experimental and Computational Investigation of Unsymmetrical Cyanine Dyes: Understanding Torsionally Responsive Fluorogenic Dyes J. Am. Chem. Soc. 2007, 129, 5710-5718
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 5710-5718
-
-
Silva, G.L.1
Ediz, V.2
Yaron, D.3
Armitage, B.A.4
-
14
-
-
84890408854
-
Tuning Rectification in Single-Molecular Diodes
-
Batra, A.; Darancet, P.; Chen, Q.; Meisner, J. S.; Widawsky, J. R.; Neaton, J. B.; Nuckolls, C.; Venkataraman, L. Tuning Rectification in Single-Molecular Diodes Nano Lett. 2013, 13, 6233-6237
-
(2013)
Nano Lett.
, vol.13
, pp. 6233-6237
-
-
Batra, A.1
Darancet, P.2
Chen, Q.3
Meisner, J.S.4
Widawsky, J.R.5
Neaton, J.B.6
Nuckolls, C.7
Venkataraman, L.8
-
15
-
-
0031587458
-
Two-Dimensional Real-Space Analysis of Optical Excitations in Acceptor-Substituted Carotenoids
-
Tretiak, S.; Chernyak, V.; Mukamel, S. Two-Dimensional Real-Space Analysis of Optical Excitations in Acceptor-Substituted Carotenoids J. Am. Chem. Soc. 1997, 119, 11408-11419
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 11408-11419
-
-
Tretiak, S.1
Chernyak, V.2
Mukamel, S.3
-
16
-
-
6244254424
-
Chemical Bonding and Size Scaling of Nonlinear Polarizabilities of Conjugated Polymers
-
Tretiak, S.; Chernyak, V.; Mukamel, S. Chemical Bonding and Size Scaling of Nonlinear Polarizabilities of Conjugated Polymers Phys. Rev. Lett. 1996, 77, 4656-4659
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 4656-4659
-
-
Tretiak, S.1
Chernyak, V.2
Mukamel, S.3
-
17
-
-
0001683748
-
Band to Correlated Crossover in Alternating Hubbard and Pariser-Parr-Pople Chains: Nature of the Lowest Singlet Excitation of Conjugated Polymers
-
Soos, Z. G.; Ramasesha, S.; Galvao, D. S. Band to Correlated Crossover in Alternating Hubbard and Pariser-Parr-Pople Chains: Nature of the Lowest Singlet Excitation of Conjugated Polymers Phys. Rev. Lett. 1993, 71, 1609-1612
-
(1993)
Phys. Rev. Lett.
, vol.71
, pp. 1609-1612
-
-
Soos, Z.G.1
Ramasesha, S.2
Galvao, D.S.3
-
19
-
-
67650697966
-
Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters
-
Kilina, S.; Ivanov, S.; Tretiak, S. Effect of Surface Ligands on Optical and Electronic Spectra of Semiconductor Nanoclusters J. Am. Chem. Soc. 2009, 131, 7717-7726
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 7717-7726
-
-
Kilina, S.1
Ivanov, S.2
Tretiak, S.3
-
20
-
-
84884215908
-
Ultrafast Intersystem-Crossing in Platinum Containing π-Conjugated Polymers with Tunable Spin-Orbit Coupling
-
Sheng, C.-X.; Singh, S.; Gambetta, A.; Drori, T.; Tong, M.; Tretiak, S.; Vardeny, Z. V. Ultrafast Intersystem-Crossing in Platinum Containing π-Conjugated Polymers with Tunable Spin-Orbit Coupling Sci. Rep. 2013, 3, 2653
-
(2013)
Sci. Rep.
, vol.3
, pp. 2653
-
-
Sheng, C.-X.1
Singh, S.2
Gambetta, A.3
Drori, T.4
Tong, M.5
Tretiak, S.6
Vardeny, Z.V.7
-
21
-
-
84890523187
-
Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System
-
Borges, I., Jr.; Aquino, A. J. A.; Köhn, A.; Nieman, R.; Lin, X.; Chen, W. L. H.; Lischka, H. Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System J. Am. Chem. Soc. 2013, 135, 18252-18255
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 18252-18255
-
-
Borges Jr., I.1
Aquino, A.J.A.2
Köhn, A.3
Nieman, R.4
Lin, X.5
Chen, W.L.H.6
Lischka, H.7
-
22
-
-
84855842287
-
Constrained Density Functional Theory
-
Kaduk, B.; Kowalczyk, T.; Voorhis, T. V. Constrained Density Functional Theory Chem. Rev. 2011, 112, 321-370
-
(2011)
Chem. Rev.
, vol.112
, pp. 321-370
-
-
Kaduk, B.1
Kowalczyk, T.2
Voorhis, T.V.3
-
23
-
-
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
-
24
-
-
84860351735
-
Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption
-
Li, Y. Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption Acc. Chem. Res. 2012, 45, 723-733
-
(2012)
Acc. Chem. Res.
, vol.45
, pp. 723-733
-
-
Li, Y.1
-
25
-
-
0037179302
-
Conformational Dynamics of Photoexcited Conjugated Molecules
-
Tretiak, S.; Saxena, A.; Martin, R. L.; Bishop, A. R. Conformational Dynamics of Photoexcited Conjugated Molecules Phys. Rev. Lett. 2002, 89, 097402
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 097402
-
-
Tretiak, S.1
Saxena, A.2
Martin, R.L.3
Bishop, A.R.4
-
26
-
-
79955984432
-
On-Chain Defect Emission in Electroluminescent Polyfluorenes
-
Lupton, J. M.; Craig, M. R.; Meijer, E. W. On-Chain Defect Emission in Electroluminescent Polyfluorenes Appl. Phys. Lett. 2002, 80, 4489-4491
-
(2002)
Appl. Phys. Lett.
, vol.80
, pp. 4489-4491
-
-
Lupton, J.M.1
Craig, M.R.2
Meijer, E.W.3
-
27
-
-
0034511486
-
Rigorous Franck-Condon Absorption and Emission Spectra of Conjugated Oligomers from Quantum Chemistry
-
Karabunarliev, S.; Baumgarten, M.; Bittner, E.; Mullen, K. Rigorous Franck-Condon Absorption and Emission Spectra of Conjugated Oligomers from Quantum Chemistry J. Chem. Phys. 2000, 113, 11372-11381
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 11372-11381
-
-
Karabunarliev, S.1
Baumgarten, M.2
Bittner, E.3
Mullen, K.4
-
28
-
-
49249091183
-
Electronic Structure of Self-Assembled Amorphous Polyfluorenes
-
Kilina, S.; Batista, E. R.; Yang, P.; Tretiak, S.; Saxena, A.; Martin, R. L.; Smith, D. L. Electronic Structure of Self-Assembled Amorphous Polyfluorenes ACS Nano 2008, 2, 1381-1388
-
(2008)
ACS Nano
, vol.2
, pp. 1381-1388
-
-
Kilina, S.1
Batista, E.R.2
Yang, P.3
Tretiak, S.4
Saxena, A.5
Martin, R.L.6
Smith, D.L.7
-
29
-
-
79952808447
-
Localization of Electronic Excitations in Conjugated Polymers Studied by DFT
-
Nayyar, I. H.; Batista, E. R.; Tretiak, S.; Saxena, A.; Smith, D. L.; Martin, R. L. Localization of Electronic Excitations in Conjugated Polymers Studied by DFT J. Phys. Chem. Lett. 2011, 2, 566-571
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 566-571
-
-
Nayyar, I.H.1
Batista, E.R.2
Tretiak, S.3
Saxena, A.4
Smith, D.L.5
Martin, R.L.6
-
30
-
-
0000502689
-
Some Aspects of the Time-Dependent Coupled-Cluster Approach to Dynamic Response Functions
-
Dalgaard, E.; Monkhorst, H. J. Some Aspects of the Time-Dependent Coupled-Cluster Approach to Dynamic Response Functions Phys. Rev. A 1983, 28, 1217-1222
-
(1983)
Phys. Rev. A
, vol.28
, pp. 1217-1222
-
-
Dalgaard, E.1
Monkhorst, H.J.2
-
31
-
-
36549100024
-
Coupled Cluster Response Functions
-
Koch, H.; Jørgensen, P. Coupled Cluster Response Functions J. Chem. Phys. 1990, 93, 3333-3344
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 3333-3344
-
-
Koch, H.1
Jørgensen, P.2
-
32
-
-
84987143376
-
A Linear Response, Coupled-Cluster Theory for Excitation Energy
-
Sekino, H.; Bartlett, R. J. A Linear Response, Coupled-Cluster Theory for Excitation Energy Int. J. Quantum Chem. Symp. 1984, 18, 255-265
-
(1984)
Int. J. Quantum Chem. Symp.
, vol.18
, pp. 255-265
-
-
Sekino, H.1
Bartlett, R.J.2
-
33
-
-
4243864319
-
The Equation-of-Motion Coupled-Cluster Method: Excitation Energies of Be and CO
-
Geertsen, J.; Rittby, M.; Bartlett, R. J. The Equation-of-Motion Coupled-Cluster Method: Excitation Energies of Be and CO Chem. Phys. Lett. 1989, 164, 57-62
-
(1989)
Chem. Phys. Lett.
, vol.164
, pp. 57-62
-
-
Geertsen, J.1
Rittby, M.2
Bartlett, R.J.3
-
34
-
-
37549014315
-
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
-
Krylov, A. I. Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space Annu. Rev. Phys. Chem. 2008, 59, 433-462
-
(2008)
Annu. Rev. Phys. Chem.
, vol.59
, pp. 433-462
-
-
Krylov, A.I.1
-
35
-
-
36749111718
-
Cluster Expansion of the Wavefunction. Symmetry-Adapted-Cluster Expansion, Its Variational Determination, and Extension of Open-Shell Orbital Theory
-
Nakatsuji, H.; Hirao, K. Cluster Expansion of the Wavefunction. Symmetry-Adapted-Cluster Expansion, Its Variational Determination, And Extension of Open-Shell Orbital Theory J. Chem. Phys. 1978, 68, 2053
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 2053
-
-
Nakatsuji, H.1
Hirao, K.2
-
36
-
-
84855857550
-
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
-
Szalay, P. G.; Müller, T.; Gidofalvi, G.; Lischka, H.; Shepard, R. Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications Chem. Rev. 2012, 112, 108-181
-
(2012)
Chem. Rev.
, vol.112
, pp. 108-181
-
-
Szalay, P.G.1
Müller, T.2
Gidofalvi, G.3
Lischka, H.4
Shepard, R.5
-
38
-
-
85050300294
-
Propagator Methods
-
Oddershede, J. Propagator Methods Adv. Chem. Phys. 1987, 69, 201-239
-
(1987)
Adv. Chem. Phys.
, vol.69
, pp. 201-239
-
-
Oddershede, J.1
-
39
-
-
0000741029
-
Beyond the Ramdon-Phase Approximation: A New Approximation Scheme for the Polarization Propagator
-
Schirmer, J. Beyond the Ramdon-Phase Approximation: A New Approximation Scheme for the Polarization Propagator Phys. Rev. A 1982, 26, 2395-2416
-
(1982)
Phys. Rev. A
, vol.26
, pp. 2395-2416
-
-
Schirmer, J.1
-
40
-
-
34247397080
-
An Efficient Polarization Propagator Approach to Valence Electron Excitation Spectra
-
Trofimov, A. B.; Schirmer, J. An Efficient Polarization Propagator Approach to Valence Electron Excitation Spectra J. Phys. B 1995, 28, 2299-2324
-
(1995)
J. Phys. B
, vol.28
, pp. 2299-2324
-
-
Trofimov, A.B.1
Schirmer, J.2
-
41
-
-
33749520952
-
Algebraic-Diagrammatic Construction Propagator Approach to Molecular Response Properties
-
Trofimov, A. B.; Krivdina, I. L.; Weller, J.; Schirmer, J. Algebraic-Diagrammatic Construction Propagator Approach to Molecular Response Properties Chem. Phys. 2006, 329, 1-10
-
(2006)
Chem. Phys.
, vol.329
, pp. 1-10
-
-
Trofimov, A.B.1
Krivdina, I.L.2
Weller, J.3
Schirmer, J.4
-
42
-
-
0000473393
-
A Consistent Third-Order Propagator Method for Electronic Excitation
-
Trofimov, A. B.; Stelter, J.; Schirmer, J. A Consistent Third-Order Propagator Method for Electronic Excitation J. Chem. Phys. 1999, 111, 9982-9999
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 9982-9999
-
-
Trofimov, A.B.1
Stelter, J.2
Schirmer, J.3
-
43
-
-
0037044538
-
Electron Excitation Energies Using a Consistent Third-Order Propagator Approach: Comparison with Full Configuration Interaction and Coupled Cluster Results
-
Trofimov, A. B.; Stelter, G.; Schirmer, J. Electron Excitation Energies Using a Consistent Third-Order Propagator Approach: Comparison with Full Configuration Interaction and Coupled Cluster Results J. Chem. Phys. 2002, 117, 6402-6410
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 6402-6410
-
-
Trofimov, A.B.1
Stelter, G.2
Schirmer, J.3
-
44
-
-
10844225583
-
The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2
-
Christiansen, O.; Koch, H.; Jørgensen, P. The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2 Chem. Phys. Lett. 1995, 243, 409
-
(1995)
Chem. Phys. Lett.
, vol.243
, pp. 409
-
-
Christiansen, O.1
Koch, H.2
Jørgensen, P.3
-
45
-
-
33644815609
-
Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)
-
Hättig, C. Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2) Adv. Quantum Chem. 2005, 50, 37-60
-
(2005)
Adv. Quantum Chem.
, vol.50
, pp. 37-60
-
-
Hättig, C.1
-
46
-
-
84962360732
-
The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark Study
-
Aquino, A. J. A.; Nachtigallova, D.; Hobza, P.; Truhlar, D. G.; Hättig, C.; Lischka, H. The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark Study J. Comput. Chem. 2011, 32, 1217-1227
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 1217-1227
-
-
Aquino, A.J.A.1
Nachtigallova, D.2
Hobza, P.3
Truhlar, D.G.4
Hättig, C.5
Lischka, H.6
-
47
-
-
41949111772
-
Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD, and CC3
-
Schreiber, M.; Silva-Junior, M. R.; Sauer, S. P. A.; Thiel, W. Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD, and CC3 J. Chem. Phys. 2008, 128, 134110
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 134110
-
-
Schreiber, M.1
Silva-Junior, M.R.2
Sauer, S.P.A.3
Thiel, W.4
-
48
-
-
28144435057
-
Theoretical Study of Vibrational and Optical Spectra of Methylene-Bridged Oligofluorenes
-
Lukeš, V.; Aquino, A.; Lischka, H. Theoretical Study of Vibrational and Optical Spectra of Methylene-Bridged Oligofluorenes J. Phys. Chem. A 2005, 109, 10232-10238
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 10232-10238
-
-
Lukeš, V.1
Aquino, A.2
Lischka, H.3
-
49
-
-
34547546129
-
Dependence of Optical Properties of Oligo-para-phenylenes on Torsional Modes and Chain Length
-
Lukeš, V.; Aquino, A. J. A.; Lischka, H.; Kauffmann, H.-F. Dependence of Optical Properties of Oligo-para-phenylenes on Torsional Modes and Chain Length J. Phys. Chem. B 2007, 111, 7954-7962
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 7954-7962
-
-
Lukeš, V.1
Aquino, A.J.A.2
Lischka, H.3
Kauffmann, H.-F.4
-
50
-
-
84862841174
-
Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck-Condon Region
-
Szalay, P. G.; Watson, T.; Perera, A.; Lotrich, V. F.; Bartlett, R. J. Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck-Condon Region J. Phys. Chem. A 2012, 116, 6702-6710
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 6702-6710
-
-
Szalay, P.G.1
Watson, T.2
Perera, A.3
Lotrich, V.F.4
Bartlett, R.J.5
-
51
-
-
84876854539
-
Benchmark Studies on the Building Blocks of DNA. 3. Watson-Crick and Stacked Base Pairs
-
Szalay, P. G.; Watson, T.; Perera, A.; Lotrich, V.; Bartlett, R. J. Benchmark Studies on the Building Blocks of DNA. 3. Watson-Crick and Stacked Base Pairs J. Phys. Chem. A 2013, 117, 3149-3157
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 3149-3157
-
-
Szalay, P.G.1
Watson, T.2
Perera, A.3
Lotrich, V.4
Bartlett, R.J.5
-
52
-
-
0038813858
-
Geometry Optimizations with the Coupled-Cluster Model CC2 Using the Resolution-of-the-Identity Approximation
-
Hättig, C. Geometry Optimizations with the Coupled-Cluster Model CC2 Using the Resolution-of-the-Identity Approximation J. Chem. Phys. 2003, 118, 7751
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 7751
-
-
Hättig, C.1
-
53
-
-
84875199163
-
Electronically Excited States in Poly(p-phenylene vinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations
-
Panda, A. N.; Plasser, F.; Aquino, A. J. A.; Burghardt, I.; Lischka, H. Electronically Excited States in Poly(p-phenylene vinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations J. Phys. Chem. A 2013, 117, 2181-2189
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 2181-2189
-
-
Panda, A.N.1
Plasser, F.2
Aquino, A.J.A.3
Burghardt, I.4
Lischka, H.5
-
54
-
-
34548187814
-
Triplet Absorption in Carbon Nanotubes: A TD-DFT Study
-
Tretiak, S. Triplet Absorption in Carbon Nanotubes: A TD-DFT Study Nano Lett. 2007, 7, 2201-2206
-
(2007)
Nano Lett.
, vol.7
, pp. 2201-2206
-
-
Tretiak, S.1
-
55
-
-
33845203190
-
Benchmarking the Performance of Density Functional Theory Based Green's Function Formalism Utilizing Different Self-Energy Models in Calculating Electronic Transmission through Molecular Systems
-
Prociuk, A.; Dunietz, B. Benchmarking the Performance of Density Functional Theory Based Green's Function Formalism Utilizing Different Self-Energy Models in Calculating Electronic Transmission through Molecular Systems J. Chem. Phys. 2006, 125, 204717
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 204717
-
-
Prociuk, A.1
Dunietz, B.2
-
57
-
-
0002301098
-
Density Functional Theory of Time-Dependent Phenomena
-
Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Density Functional Theory of Time-Dependent Phenomena Density Functional Theory II 1996, 181, 81-172
-
(1996)
Density Functional Theory II
, vol.181
, pp. 81-172
-
-
Gross, E.K.U.1
Dobson, J.F.2
Petersilka, M.3
-
59
-
-
0042881198
-
Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-local Exchange
-
Dreuw, A.; Weisman, J. L.; Head-Gordon, M. Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-local Exchange J. Chem. Phys. 2003, 119, 2943-6
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 2943-2946
-
-
Dreuw, A.1
Weisman, J.L.2
Head-Gordon, M.3
-
60
-
-
1642335199
-
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin-Bacteriochlorin and Bacteriochlorophyll-Spheroidene Complexes
-
Dreuw, A.; Head-Gordon, M. Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin- Bacteriochlorin and Bacteriochlorophyll-Spheroidene Complexes J. Am. Chem. Soc. 2004, 126, 4007-4016
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 4007-4016
-
-
Dreuw, A.1
Head-Gordon, M.2
-
61
-
-
34548265505
-
Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters
-
Magyar, R. J.; Tretiak, S. Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters J. Chem. Th. Comp. 2007, 3, 976-987
-
(2007)
J. Chem. Th. Comp.
, vol.3
, pp. 976-987
-
-
Magyar, R.J.1
Tretiak, S.2
-
62
-
-
34648823258
-
Excitonic Effects in a Time-Dependent Density Functional Theory
-
Igumenshchev, K. I.; Tretiak, S.; Chernyak, V. Y. Excitonic Effects in a Time-Dependent Density Functional Theory J. Chem. Phys. 2007, 127, 1-10
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 1-10
-
-
Igumenshchev, K.I.1
Tretiak, S.2
Chernyak, V.Y.3
-
63
-
-
80052075541
-
Configuration Interaction Singles Has a Large Systematic Bias against Charge-Transfer States
-
Subotnik, J. E. Configuration Interaction Singles Has a Large Systematic Bias against Charge-Transfer States J. Chem. Phys. 2011, 135, 071104
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 071104
-
-
Subotnik, J.E.1
-
64
-
-
0036057017
-
Electronic Excitations: Density-Functional versus Many-Body Green's-Function Approaches
-
Onida, G.; Reining, L.; Rubio, A. Electronic Excitations: Density-Functional versus Many-Body Green's-Function Approaches Rev. Mod. Phys. 2002, 74, 601-659
-
(2002)
Rev. Mod. Phys.
, vol.74
, pp. 601-659
-
-
Onida, G.1
Reining, L.2
Rubio, A.3
-
65
-
-
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
-
66
-
-
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
-
67
-
-
47849095505
-
Charge-Transfer Excited States in a π-Stacked Adenine Dimer, as Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
-
Lange, A. W.; Rohrdanz, M. A.; Herbert, J. M. Charge-Transfer Excited States in a π-Stacked Adenine Dimer, as Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory J. Phys. Chem. B 2008, 112, 6304-6308
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 6304-6308
-
-
Lange, A.W.1
Rohrdanz, M.A.2
Herbert, J.M.3
-
68
-
-
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, 084016
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 084016
-
-
Chai, J.-D.1
Head-Gordon, M.2
-
69
-
-
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, 8425-33
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 8425-8433
-
-
Tawada, Y.1
Tsuneda, T.2
Yanagisawa, S.3
Yanai, T.4
Hirao, K.5
-
70
-
-
84870925269
-
A Density Functional with Spherical Atom Dispersion Terms
-
Austin, A.; Petersson, G.; Frisch, M. J.; Dobek, F. J.; Scalmani, G.; Throssell, K. A Density Functional with Spherical Atom Dispersion Terms J. Chem. Theory Comput. 2012, 8, 4989-5007
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 4989-5007
-
-
Austin, A.1
Petersson, G.2
Frisch, M.J.3
Dobek, F.J.4
Scalmani, G.5
Throssell, K.6
-
71
-
-
33750559983
-
Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction
-
Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
72
-
-
77951680464
-
A Consistent and Accurate Ab Initio Parameterization of Density Functinoal Dispersion Correction (DFT-D) for the 94 Elements of H-Pu
-
Grimme, S.; Anthony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parameterization of Density Functinoal Dispersion Correction (DFT-D) for the 94 Elements of H-Pu J. Chem. Phys. 2010, 132, 154104
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Anthony, J.2
Ehrlich, S.3
Krieg, H.4
-
73
-
-
0034692374
-
Molecular Packing and Photoluminescence Efficiency in Odd-Membered Oligothiophene S,S-Dioxides
-
Antolini, L.; Tedesco, E.; Barbarella, G.; Favaretto, L.; Sotgiu, G.; Zambianchi, M.; Casarini, D.; Gigli, G.; Cingolani, R. Molecular Packing and Photoluminescence Efficiency in Odd-Membered Oligothiophene S,S-Dioxides J. Am. Chem. Soc. 2000, 122, 9006-9013
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 9006-9013
-
-
Antolini, L.1
Tedesco, E.2
Barbarella, G.3
Favaretto, L.4
Sotgiu, G.5
Zambianchi, M.6
Casarini, D.7
Gigli, G.8
Cingolani, R.9
-
74
-
-
84906213557
-
-
In preparation.
-
Kuo, C.-Y.; Liu, Y.; Yarotski, D.; Li, H.; Tretiak, S.; Wang, H.-L. Synthesis and Characterization of Oligothiophenes and Their Self-Assemblies. In preparation 2014.
-
(2014)
Synthesis and Characterization of Oligothiophenes and Their Self-Assemblies
-
-
Kuo, C.-Y.1
Liu, Y.2
Yarotski, D.3
Li, H.4
Tretiak, S.5
Wang, H.-L.6
-
75
-
-
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
-
76
-
-
65949121145
-
On the Accurate Calculation of Polarizabilities and Second Hyperpolarizabilities of Polyacetylene Oligomer Chains Using the CAM-B3LYP Density Functional
-
Limacher, P. A.; Mikkelsen, K. V.; Lüthi, H. P. On the Accurate Calculation of Polarizabilities and Second Hyperpolarizabilities of Polyacetylene Oligomer Chains Using the CAM-B3LYP Density Functional J. Chem. Phys. 2009, 130, 194114
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 194114
-
-
Limacher, P.A.1
Mikkelsen, K.V.2
Lüthi, H.P.3
-
77
-
-
4043164887
-
Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections
-
Grimme, S. Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1463-1473
-
-
Grimme, S.1
-
78
-
-
70450206724
-
-
Revision C.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.; Farkas; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09 Revision C.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
Farkas69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
79
-
-
26344435738
-
Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr
-
Schäfer, A.; Horn, H.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr J. Chem. Phys. 1992, 97, 2571
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2571
-
-
Schäfer, A.1
Horn, H.2
Ahlrichs, R.3
-
80
-
-
0039209924
-
Fully Optimized Contracted Gaussian Basis Sets of Triple-Χ Valence Quality for Atoms Li to Kr
-
Schäfer, A.; Huber, C.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets of Triple-Χ Valence Quality for Atoms Li to Kr J. Chem. Phys. 1994, 100, 5829
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5829
-
-
Schäfer, A.1
Huber, C.2
Ahlrichs, R.3
-
81
-
-
4243539377
-
Electronic Structure Calculations on Workstation Computers: The Program System Turbomole
-
Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Electronic Structure Calculations on Workstation Computers: The Program System Turbomole Chem. Phys. Lett. 1989, 162, 165-169
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165-169
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
82
-
-
84962349001
-
Energies, Structures, and Electronic Properties of Molecules in Solution with the C-PCM Solvation Model
-
Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Energies, Structures, and Electronic Properties of Molecules in Solution with the C-PCM Solvation Model J. Comput. Chem. 2003, 24, 669-681
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 669-681
-
-
Cossi, M.1
Rega, N.2
Scalmani, G.3
Barone, V.4
-
83
-
-
84962468914
-
Electronic Excitation Energies of Molecules in Solution: State Specific and Linear Response Methods for Nonequilibrium Continuum Solvation Models
-
Cammi, R.; Corni, S.; Mennucci, B.; Tomasi, J. Electronic Excitation Energies of Molecules in Solution: State Specific and Linear Response Methods for Nonequilibrium Continuum Solvation Models J. Chem. Phys. 2005, 122, 104513
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 104513
-
-
Cammi, R.1
Corni, S.2
Mennucci, B.3
Tomasi, J.4
-
84
-
-
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. J. 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.J.4
-
85
-
-
84961980743
-
COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and Its Gradient
-
Klamt, A.; Schuurmann, G. COSMO: A New Approach To Dielectric Screening In Solvents With Explicit Expressions For The Screening Energy and Its Gradient J. Chem. Soc. Perkin Trans. 2 1993, 5, 799-805
-
(1993)
J. Chem. Soc. Perkin Trans. 2
, vol.5
, pp. 799-805
-
-
Klamt, A.1
Schuurmann, G.2
-
86
-
-
84962420950
-
Solvent Effects on Electronically Excited States Using the Conductor-like Screening Model and the Second-Order Correlated Method ADC(2)
-
Lunkenheimer, B.; Köhn, A. Solvent Effects on Electronically Excited States Using the Conductor-like Screening Model and the Second-Order Correlated Method ADC(2) J. Chem. Theory Comput. 2013, 9, 977-994
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 977-994
-
-
Lunkenheimer, B.1
Köhn, A.2
-
87
-
-
84865067128
-
Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
-
Plasser, F.; Lischka, H. Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations J. Chem. Theory Comput. 2012, 8, 2777-2789
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 2777-2789
-
-
Plasser, F.1
Lischka, H.2
-
89
-
-
0002655569
-
H- and J-aggregates of Conjugated Polymers and Oligomers a Theoretical Investigation
-
Siddiqui, S.; Spano, F. C. H- and J-aggregates of Conjugated Polymers and Oligomers a Theoretical Investigation Chem. Phys. Lett. 1999, 308, 99-105
-
(1999)
Chem. Phys. Lett.
, vol.308
, pp. 99-105
-
-
Siddiqui, S.1
Spano, F.C.2
-
91
-
-
84878487902
-
Charge-Transfer Excitations Steer the Davydov Splitting and Mediate Singlet Exciton Fission in Pentacene
-
Beljonne, D.; Yamagata, H.; Brédas, J. L.; Spano, F. C.; Olivier, Y. Charge-Transfer Excitations Steer the Davydov Splitting and Mediate Singlet Exciton Fission in Pentacene Phys. Rev. Lett. 2013, 110, 226402
-
(2013)
Phys. Rev. Lett.
, vol.110
, pp. 226402
-
-
Beljonne, D.1
Yamagata, H.2
Brédas, J.L.3
Spano, F.C.4
Olivier, Y.5
-
92
-
-
79958180595
-
The Nature of Singlet Excitons in Oligoacene Molecular Crystals
-
Yamagata, H.; Norton, J.; Hontz, E.; Olivier, Y.; Beljonne, D.; Brédas, J. L.; Silbey, R. J.; Spano, F. C. The Nature of Singlet Excitons in Oligoacene Molecular Crystals J. Chem. Phys. 2011, 134, 204703
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 204703
-
-
Yamagata, H.1
Norton, J.2
Hontz, E.3
Olivier, Y.4
Beljonne, D.5
Brédas, J.L.6
Silbey, R.J.7
Spano, F.C.8
|