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Volumn 10, Issue 8, 2014, Pages 3280-3289

Comparison of LC-TDDFT and ADC(2) methods in computations of bright and charge transfer states in stacked oligothiophenes

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EID: 84904321604     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500072f     Document Type: Review
Times cited : (65)

References (92)
  • 1
    • 2342486652 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 15
    • 0031587458 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 30
    • 0000502689 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 47
    • 41949111772 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 59
    • 0042881198 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 71
    • 33750559983 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 75
    • 55849117399 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 79
    • 26344435738 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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


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