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Volumn 117, Issue 27, 2013, Pages 13785-13797

Toward a realistic modeling of the photophysics of molecular building blocks for energy harvesting: The charge-transfer state in 4,7-dithien-2-yl-2,1, 3-benzothiadiazole as a case study

Author keywords

[No Author keywords available]

Indexed keywords

1 ,3-BENZOTHIADIAZOLE; CHARGE TRANSFER STATE; FLUORESCENCE SPECTRA; MOLECULAR BUILDING BLOCKS; PHOTOPHYSICAL PROPERTIES; SURROUNDING ENVIRONMENT; THEORETICAL MODELING; THERMAL FLUCTUATIONS;

EID: 84880168555     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp401173s     Document Type: Article
Times cited : (12)

References (75)
  • 1
    • 84859953805 scopus 로고    scopus 로고
    • Small Molecule Semiconductors for High-Efficiency Organic Photovoltaics
    • Lin, Y.; Li, Y.; Zhan, X. Small Molecule Semiconductors for High-Efficiency Organic Photovoltaics Chem. Soc. Rev. 2012, 41, 4245-4272
    • (2012) Chem. Soc. Rev. , vol.41 , pp. 4245-4272
    • Lin, Y.1    Li, Y.2    Zhan, X.3
  • 2
    • 84865043127 scopus 로고    scopus 로고
    • Recent Progress in the Design of Narrow Bandgap Conjugated Polymers for High-Efficiency Organic Solar Cells
    • Bian, L.; Zhu, E.; Tang, J.; Tang, W.; Zhang, F. Recent Progress in the Design of Narrow Bandgap Conjugated Polymers for High-Efficiency Organic Solar Cells Prog. Polym. Sci. 2012, 37, 1292-1331
    • (2012) Prog. Polym. Sci. , vol.37 , pp. 1292-1331
    • Bian, L.1    Zhu, E.2    Tang, J.3    Tang, W.4    Zhang, F.5
  • 4
    • 79960999886 scopus 로고    scopus 로고
    • Conjugated Polymer-Inorganic Semiconductor Hybrid Solar Cells
    • Xu, T.; Qiao, Q. Conjugated Polymer-Inorganic Semiconductor Hybrid Solar Cells Energy Environ. Sci. 2011, 4, 2700-2720
    • (2011) Energy Environ. Sci. , vol.4 , pp. 2700-2720
    • Xu, T.1    Qiao, Q.2
  • 5
    • 84865378884 scopus 로고    scopus 로고
    • Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: Recent Advances
    • Kanaparthi, R. K.; Kandhadi, J.; Giribabu, L. Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: Recent Advances Tetrahedron 2012, 68, 8383-8393
    • (2012) Tetrahedron , vol.68 , pp. 8383-8393
    • Kanaparthi, R.K.1    Kandhadi, J.2    Giribabu, L.3
  • 6
    • 84857842210 scopus 로고    scopus 로고
    • Thirty Years of Luminescent Solar Concentrator Research: Solar Energy for the Built Environment
    • Debije, M. G.; Verbunt, P. P. C. Thirty Years of Luminescent Solar Concentrator Research: Solar Energy for the Built Environment Adv. Energy Mater. 2012, 2, 12-35
    • (2012) Adv. Energy Mater. , vol.2 , pp. 12-35
    • Debije, M.G.1    Verbunt, P.P.C.2
  • 10
    • 79959457478 scopus 로고    scopus 로고
    • A Quantum-Chemical Perspective into Low Optical-Gap Polymers for Highly-Efficient Organic Solar Cells
    • Risko, C.; McGehee, M. D.; Bredas, J. L. A Quantum-Chemical Perspective into Low Optical-Gap Polymers for Highly-Efficient Organic Solar Cells Chem. Sci. 2011, 2, 1200-1218
    • (2011) Chem. Sci. , vol.2 , pp. 1200-1218
    • Risko, C.1    McGehee, M.D.2    Bredas, J.L.3
  • 11
    • 79955883316 scopus 로고    scopus 로고
    • Design of Dye Acceptors for Photovoltaics from First-Principles Calculations
    • Meng, S.; Kaxiras, E-; Nazeeruddin, M. K.; Grätzel, M. Design of Dye Acceptors for Photovoltaics from First-Principles Calculations J. Phys. Chem C 2011, 115, 9276-9282
    • (2011) J. Phys. Chem C , vol.115 , pp. 9276-9282
    • Meng, S.1    Nazeeruddin, M.K.2    Grätzel, M.3
  • 12
    • 78751535744 scopus 로고    scopus 로고
    • Comparative Theoretical Study of Exciton-Dissociation and Charge-Recombination Processes in Oligothiophene/Fullerene and Oligothiophene/Perylenediimide Complexes for Organic Solar Cells
    • Yi, Y.; Coropceanu, V.; Bredas, J. L. Comparative Theoretical Study of Exciton-Dissociation and Charge-Recombination Processes in Oligothiophene/ Fullerene and Oligothiophene/Perylenediimide Complexes for Organic Solar Cells J. Mater. Chem. 2011, 21, 1479-1486
    • (2011) J. Mater. Chem. , vol.21 , pp. 1479-1486
    • Yi, Y.1    Coropceanu, V.2    Bredas, J.L.3
  • 15
    • 0003519459 scopus 로고    scopus 로고
    • Organic Materials for Second Order Non Linear Optics
    • Wolf, J.; Wortmann, R. Organic Materials for Second Order Non Linear Optics Adv. Phys. Org. Chem. 1999, 32, 121-217
    • (1999) Adv. Phys. Org. Chem. , vol.32 , pp. 121-217
    • Wolf, J.1    Wortmann, R.2
  • 16
    • 84961983555 scopus 로고    scopus 로고
    • Spectroscopic and Theoretical Study of Push-Pull Chromophores Containing Thiophene-Based Quinonoid Structures as Electron Spacers
    • Miliàn, B.; Ortì, E.; Hernandez, V.; Lopez Navarreta, J. T.; Otsubo, T. Spectroscopic and Theoretical Study of Push-Pull Chromophores Containing Thiophene-Based Quinonoid Structures as Electron Spacers J. Phys. Chem. B 2003, 107, 12175-12183
    • (2003) J. Phys. Chem. B , vol.107 , pp. 12175-12183
    • Miliàn, B.1    Ortì, E.2    Hernandez, V.3    Lopez Navarreta, J.T.4    Otsubo, T.5
  • 18
    • 33744475856 scopus 로고    scopus 로고
    • Surface Patterning of Linearly Functionalized [2.2]Paracyclophanes by Voltage Assisted Dewetting
    • Valentini, L.; Mengoni, F.; Taticchi, A.; Marrocchi, A.; Kenny, J. M. Surface Patterning of Linearly Functionalized [2.2]Paracyclophanes by Voltage Assisted Dewetting J. Mater. Chem. 2006, 16, 1622-1625
    • (2006) J. Mater. Chem. , vol.16 , pp. 1622-1625
    • Valentini, L.1    Mengoni, F.2    Taticchi, A.3    Marrocchi, A.4    Kenny, J.M.5
  • 19
    • 79955607724 scopus 로고    scopus 로고
    • Molecular Engineering of Push-Pull for Efficient Bulk-Heterojunction Morphology in Solution Processed Small Molecule Organic Photovoltaics
    • Ko, H. M.; Choi, H.; Paek, S.; Kim, K.; Song, K.; Lee, J. K.; Ko, J. Molecular Engineering of Push-Pull for Efficient Bulk-Heterojunction Morphology in Solution Processed Small Molecule Organic Photovoltaics J. Mater. Chem. 2011, 21, 7248-7253
    • (2011) J. Mater. Chem. , vol.21 , pp. 7248-7253
    • Ko, H.M.1    Choi, H.2    Paek, S.3    Kim, K.4    Song, K.5    Lee, J.K.6    Ko, J.7
  • 21
    • 77957605610 scopus 로고    scopus 로고
    • Role of the Charge Transfer State in Organic Donor-Acceptor Solar Cells
    • Deibel, C.; Strobel, T.; Dyakonov, V. Role of the Charge Transfer State in Organic Donor-Acceptor Solar Cells Adv. Mater. 2010, 37, 4097-4111
    • (2010) Adv. Mater. , vol.37 , pp. 4097-4111
    • Deibel, C.1    Strobel, T.2    Dyakonov, V.3
  • 22
    • 80054898639 scopus 로고    scopus 로고
    • Simulation of Solution Phase Electron Transfer in a Compact Donor-Acceptor Dyad
    • Kowalczyk, T.; Wang, L.-P.; Van Voorhis, T. Simulation of Solution Phase Electron Transfer in a Compact Donor-Acceptor Dyad J. Phys. Chem. B 2011, 115, 12135-12144
    • (2011) J. Phys. Chem. B , vol.115 , pp. 12135-12144
    • Kowalczyk, T.1    Wang, L.-P.2    Van Voorhis, T.3
  • 23
    • 79952584870 scopus 로고    scopus 로고
    • Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case
    • Sini, G.; Sears, J. S.; Bredas, J. L. Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case J. Chem. Theory Comput. 2011, 7, 602-609
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 602-609
    • Sini, G.1    Sears, J.S.2    Bredas, J.L.3
  • 24
    • 79952609540 scopus 로고    scopus 로고
    • Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors
    • Difley, S.; Van Voorhis, T. Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors J. Chem. Theory Comput. 2011, 7, 594-601
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 594-601
    • Difley, S.1    Van Voorhis, T.2
  • 26
    • 84868557545 scopus 로고    scopus 로고
    • Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes
    • Jin, J.-L.; Li, H.-B.; Geng, Y.; Wu, Y.; Duan, Su, Z.-M. Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes ChemPhysChem 2012, 13, 3714-3722
    • (2012) ChemPhysChem , vol.13 , pp. 3714-3722
    • Jin, J.-L.1    Li, H.-B.2    Geng, Y.3    Wu, Y.4    Duan, S.Z.-M.5
  • 28
    • 51049107934 scopus 로고    scopus 로고
    • Vibronic Coupling Parameters and Stokes Shift in Thiogallate Phosphors
    • Nazarov, M.; Tsukerblat, B.; Noh, D. Y. Vibronic Coupling Parameters and Stokes Shift in Thiogallate Phosphors J. Phys. Chem. Solids 2008, 69, 2605-2612
    • (2008) J. Phys. Chem. Solids , vol.69 , pp. 2605-2612
    • Nazarov, M.1    Tsukerblat, B.2    Noh, D.Y.3
  • 30
    • 0000549739 scopus 로고
    • Influence of Medium Dynamics on Solvation and Charge Separation Reactions: Comparison of a Simple Alcohol and a Protein "solvent"
    • Bashkin, J. S.; McLendon, G.; Mukamel, S.; Marohn, J. Influence of Medium Dynamics on Solvation and Charge Separation Reactions: Comparison of a Simple Alcohol and a Protein "Solvent" J. Phys. Chem. 1990, 94, 4757-4761
    • (1990) J. Phys. Chem. , vol.94 , pp. 4757-4761
    • Bashkin, J.S.1    McLendon, G.2    Mukamel, S.3    Marohn, J.4
  • 31
    • 84962430612 scopus 로고    scopus 로고
    • Quantum Mechanical Calculations Coupled with a Dynamical Continuum Model for the Description of Dielectric Relaxation: Time Dependent Stokes Shift of Coumarin C153 in Polar Solvents
    • Ingrosso, F.; Mennucci, B.; Tomasi, J. Quantum Mechanical Calculations Coupled with a Dynamical Continuum Model for the Description of Dielectric Relaxation: Time Dependent Stokes Shift of Coumarin C153 in Polar Solvents J. Mol. Liq. 2003, 108, 21-46
    • (2003) J. Mol. Liq. , vol.108 , pp. 21-46
    • Ingrosso, F.1    Mennucci, B.2    Tomasi, J.3
  • 32
    • 77957315378 scopus 로고    scopus 로고
    • The Peculiar Spectral Properties of Amino-Substituted Uracils: A Combined Theoretical and Experimental Study
    • Banyasz, A.; Karpati, S.; Mercier, Y.; Reguero, M.; Gustavsson, T.; Markovitsi, D.; Improta, R. The Peculiar Spectral Properties of Amino-Substituted Uracils: A Combined Theoretical and Experimental Study J. Phys. Chem. B 2010, 114, 12708-12719
    • (2010) J. Phys. Chem. B , vol.114 , pp. 12708-12719
    • Banyasz, A.1    Karpati, S.2    Mercier, Y.3    Reguero, M.4    Gustavsson, T.5    Markovitsi, D.6    Improta, R.7
  • 33
    • 34547926255 scopus 로고    scopus 로고
    • Study of Electronic and Spectroscopic Properties on a Newly Synthesized Red Fluorescent Material
    • Liu, X.; Ju, H.; Zhao, X.; Tao, X.; Bian, W.; Jiang, M. Study of Electronic and Spectroscopic Properties on a Newly Synthesized Red Fluorescent Material J. Chem. Phys. 2006, 124, 174711-174716
    • (2006) J. Chem. Phys. , vol.124 , pp. 174711-174716
    • Liu, X.1    Ju, H.2    Zhao, X.3    Tao, X.4    Bian, W.5    Jiang, M.6
  • 34
    • 33845573545 scopus 로고    scopus 로고
    • Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water
    • Santoro, F.; Barone, V.; Gustavsson, T.; Improta, R. Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water J. Am. Chem. Soc. 2006, 128, 16312-16322
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 16312-16322
    • Santoro, F.1    Barone, V.2    Gustavsson, T.3    Improta, R.4
  • 35
    • 84863230220 scopus 로고    scopus 로고
    • Geometry Relaxation-Induced Large Stokes Shift in Red-Emitting Borondipyrromethenes (BODIPY) and Applications in Fluorescent Thiol Probes
    • Chen, Y.; Zhao, J.; Guo, H.; Xie, L. Geometry Relaxation-Induced Large Stokes Shift in Red-Emitting Borondipyrromethenes (BODIPY) and Applications in Fluorescent Thiol Probes J. Org. Chem. 2012, 77, 2192-2206
    • (2012) J. Org. Chem. , vol.77 , pp. 2192-2206
    • Chen, Y.1    Zhao, J.2    Guo, H.3    Xie, L.4
  • 37
    • 80053501805 scopus 로고    scopus 로고
    • Molecular Dynamics Effects on Luminescence Properties of Oligothiophene Derivatives: A Molecular Mechanics-Response Theory Study Based on the CHARMM Force Field and Density Functional Theory
    • Sjöqvist, J.; Linares, M.; Lindgren, M.; Norman, P. Molecular Dynamics Effects on Luminescence Properties of Oligothiophene Derivatives: a Molecular Mechanics-Response Theory Study Based on the CHARMM Force Field and Density Functional Theory Phys. Chem. Chem. Phys. 2011, 21, 17532-17542
    • (2011) Phys. Chem. Chem. Phys. , vol.21 , pp. 17532-17542
    • Sjöqvist, J.1    Linares, M.2    Lindgren, M.3    Norman, P.4
  • 38
    • 79251572379 scopus 로고    scopus 로고
    • Fluorescence Spectra of Organic Dyes in Solution: A Time Dependent Multilevel Approach
    • Barone, V.; Bloino, J.; Monti, S.; Pedone, A.; Prampolini, G. Fluorescence Spectra of Organic Dyes in Solution: a Time Dependent Multilevel Approach Phys. Chem. Chem. Phys. 2011, 13, 2160-2166
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 2160-2166
    • Barone, V.1    Bloino, J.2    Monti, S.3    Pedone, A.4    Prampolini, G.5
  • 39
    • 0037421070 scopus 로고    scopus 로고
    • Excited State Molecular Dynamics Simulations of Nonlinear Push-Pull Chromophores
    • Moran, A. M.; Kelley, A. M.; Tretiak, S. Excited State Molecular Dynamics Simulations of Nonlinear Push-Pull Chromophores Chem. Phys. Lett. 2003, 367, 293-307
    • (2003) Chem. Phys. Lett. , vol.367 , pp. 293-307
    • Moran, A.M.1    Kelley, A.M.2    Tretiak, S.3
  • 40
    • 77954838156 scopus 로고    scopus 로고
    • Electronic Properties of Disordered Organic Semiconductors via QM/MM Simulations
    • Difley, S.; Wang, L. P.; Yeganeh, S.; Yost, R. S.; Van Voorhis, T. Electronic Properties of Disordered Organic Semiconductors via QM/MM Simulations Acc. Chem. Res. 2010, 43, 995-1004
    • (2010) Acc. Chem. Res. , vol.43 , pp. 995-1004
    • Difley, S.1    Wang, L.P.2    Yeganeh, S.3    Yost, R.S.4    Van Voorhis, T.5
  • 41
    • 65249190856 scopus 로고    scopus 로고
    • Solvation Dynamics in Polar Solvents Studied by Means of RISM/Mode-Coupling Theory
    • Nishiyama, K.; Yamaguchi, T.; Hirata, F. Solvation Dynamics in Polar Solvents Studied by Means of RISM/Mode-Coupling Theory J. Phys. Chem. B 2009, 113, 2800-2804
    • (2009) J. Phys. Chem. B , vol.113 , pp. 2800-2804
    • Nishiyama, K.1    Yamaguchi, T.2    Hirata, F.3
  • 42
    • 84857479492 scopus 로고    scopus 로고
    • Thermal and Environmental Effects on Oligothiophene Low-Energy Singlet Electronic Excitations in Dilute Solution: A Theoretical and Experimental Study
    • Aschi, M.; Amadei, A.; Pellegrino, A.; Perin, N.; Po', R. Thermal and Environmental Effects on Oligothiophene Low-Energy Singlet Electronic Excitations in Dilute Solution: a Theoretical and Experimental Study Theor. Chem. Acc. 2012, 131, 1177-1183
    • (2012) Theor. Chem. Acc. , vol.131 , pp. 1177-1183
    • Aschi, M.1    Amadei, A.2    Pellegrino, A.3    Perin, N.4    Po, R.5
  • 43
    • 61449179358 scopus 로고    scopus 로고
    • Theoretical Characterization of Electronic States in Interacting Chemical Systems
    • Amadei, A.; D'Alessandro, M.; D'Abramo, M.; Aschi, M. Theoretical Characterization of Electronic States in Interacting Chemical Systems J. Chem. Phys. 2009, 130, 084109-08417
    • (2009) J. Chem. Phys. , vol.130 , pp. 084109-08417
    • Amadei, A.1    D'Alessandro, M.2    D'Abramo, M.3    Aschi, M.4
  • 44
    • 0242365433 scopus 로고    scopus 로고
    • Electronic Properties of Formaldehyde in Water: A Theoretical Study
    • Amadei, A.; D'Abramo, M.; Zazza, C.; Aschi, M. Electronic Properties of Formaldehyde in Water: a Theoretical Study Chem. Phys. Lett. 2003, 381, 187-193
    • (2003) Chem. Phys. Lett. , vol.381 , pp. 187-193
    • Amadei, A.1    D'Abramo, M.2    Zazza, C.3    Aschi, M.4
  • 46
    • 77149180426 scopus 로고    scopus 로고
    • Characterization of Electronic Properties in Complex Molecular Systems: Modeling of a Micropolarity Probe
    • Aschi, M.; Fontana, A.; Di Meo, E.; Zazza, C.; Amadei, A. Characterization of Electronic Properties in Complex Molecular Systems: Modeling of a Micropolarity Probe J. Phys. Chem. B 2010, 114, 1915-1924
    • (2010) J. Phys. Chem. B , vol.114 , pp. 1915-1924
    • Aschi, M.1    Fontana, A.2    Di Meo, E.3    Zazza, C.4    Amadei, A.5
  • 47
    • 77951298242 scopus 로고    scopus 로고
    • Theoretical-computational Modelling of Infrared Spectra in Peptides and Proteins: A New Frontier for Combined Theoretical-Experimental Investigations
    • Amadei, A.; Daidone, I.; Di Nola, A.; Aschi, M. theoretical-computational Modelling of Infrared Spectra in Peptides and Proteins: a New Frontier for Combined Theoretical-Experimental Investigations Curr. Opin. Struc. Biol. 2010, 20, 1-7
    • (2010) Curr. Opin. Struc. Biol. , vol.20 , pp. 1-7
    • Amadei, A.1    Daidone, I.2    Di Nola, A.3    Aschi, M.4
  • 48
    • 84876007612 scopus 로고    scopus 로고
    • Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation
    • Avila Ferrer, F. J.; Cerezo, J.; Stendardo, E.; Improta, R.; Santoro, F. Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation J. Chem. Theory Comput. 2013, 9, 2072-2082
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 2072-2082
    • Avila Ferrer, F.J.1    Cerezo, J.2    Stendardo, E.3    Improta, R.4    Santoro, F.5
  • 49
    • 84886574132 scopus 로고    scopus 로고
    • Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems
    • Barone, V. John Wiley & Sons: Chichester, U.K.
    • Biczysko, M.; Bloino, J.; Santoro, F.; Barone, V. Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems. In Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems; Barone, V., Ed.; John Wiley & Sons: Chichester, U.K., 2011; pp 361-443.
    • (2011) Computational Strategies for Spectroscopy: From Small Molecules to Nanosystems , pp. 361-443
    • Biczysko, M.1    Bloino, J.2    Santoro, F.3    Barone, V.4
  • 50
    • 0017100947 scopus 로고
    • Theoretical Studies of Enzymatic Reactions: Dielectric Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme
    • Warshel, A.; Levitt, M. Theoretical Studies of Enzymatic Reactions: Dielectric Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme J. Mol. Biol. 1976, 103, 227-249
    • (1976) J. Mol. Biol. , vol.103 , pp. 227-249
    • Warshel, A.1    Levitt, M.2
  • 51
    • 84962367344 scopus 로고    scopus 로고
    • Methods and Applications of Combined Quantum mechanical and Molecular Mechanical Potentials
    • Lipkowitz, K. B. Boyd, D. B. VCH: New York, Vol.
    • Gao, J. Methods and Applications of Combined Quantum mechanical and Molecular Mechanical Potentials. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1996; Vol. 7, pp 119-185.
    • (1996) Reviews in Computational Chemistry , vol.7 , pp. 119-185
    • Gao, J.1
  • 52
    • 0001753666 scopus 로고    scopus 로고
    • Combined Quantum Mechanical and Molecular Mechanical Approaches
    • Mordasini, T. Z.; Thiel, W. Combined Quantum Mechanical and Molecular Mechanical Approaches Chimia 1998, 52, 288-291
    • (1998) Chimia , vol.52 , pp. 288-291
    • Mordasini, T.Z.1    Thiel, W.2
  • 55
    • 4444282928 scopus 로고    scopus 로고
    • A Biomolecular Force Field Based on the Free Enthalpy of Hydration and Solvation: The GROMOS Force-Field Parameter Sets 53A5 and 53A6
    • Oostenbrink, C.; Villa, A.; Mark, A. E.; van Gunsteren, W. F. A Biomolecular Force Field Based on the Free Enthalpy of Hydration and Solvation: the GROMOS Force-Field Parameter Sets 53A5 and 53A6 J. Comput. Chem. 2004, 25, 1656-1676
    • (2004) J. Comput. Chem. , vol.25 , pp. 1656-1676
    • Oostenbrink, C.1    Villa, A.2    Mark, A.E.3    Van Gunsteren, W.F.4
  • 58
    • 33846823909 scopus 로고
    • Particle Mesh Ewald: An N log(N) Method for Ewald Sums in Large Systems
    • Darden, T. A.; York, D. M.; Pedersen, L. G. Particle Mesh Ewald: An N log(N) Method for Ewald Sums in Large Systems J. Chem. Phys. 1993, 98, 10089-10092
    • (1993) J. Chem. Phys. , vol.98 , pp. 10089-10092
    • Darden, T.A.1    York, D.M.2    Pedersen, L.G.3
  • 61
    • 34250817103 scopus 로고
    • A New Mixing of Hartree-Fock and Local Density-Functional Theories
    • Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372-1377
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372-1377
    • Becke, A.D.1
  • 62
    • 0345491105 scopus 로고    scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1998, 37, 785-789
    • (1998) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 63
    • 0002301098 scopus 로고    scopus 로고
    • Density-Functional Theory of Time-Dependent Phenomena
    • Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Density-Functional Theory of Time-Dependent Phenomena Top. Curr. Chem. 1996, 181, 81-172
    • (1996) Top. Curr. Chem. , vol.181 , pp. 81-172
    • Gross, E.K.U.1    Dobson, J.F.2    Petersilka, M.3
  • 64
    • 0035838240 scopus 로고    scopus 로고
    • Key Concepts in Time-Dependent Density Functional Theory
    • Van Leeuwen, R. Key Concepts in Time-Dependent Density Functional Theory Int. J. Mod. Phys. B 2001, 15, 1969-2023
    • (2001) Int. J. Mod. Phys. B , vol.15 , pp. 1969-2023
    • Van Leeuwen, R.1
  • 65
    • 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
  • 66
    • 22944483895 scopus 로고    scopus 로고
    • What Is Time-Dependent Density Functional Theory? Successes and Challenges
    • Gonis, A. Kioussis, N. Ciftan, M. Kluwer/Plenum: Dordrecht, The Netherlands.
    • Maitra, N. T.; Wasserman, A.; Burke, K. What Is Time-Dependent Density Functional Theory? Successes and Challenges. In Electron Correlations and Materials Properties 2; Gonis, A.; Kioussis, N.; Ciftan, M., Eds.; Kluwer/Plenum: Dordrecht, The Netherlands, 2003.
    • (2003) Electron Correlations and Materials Properties 2
    • Maitra, N.T.1    Wasserman, A.2    Burke, K.3
  • 67
    • 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, 2943-2947
    • (2003) J. Chem. Phys. , vol.119 , pp. 2943-2947
    • Dreuw, A.1    Weisman, J.L.2    Head-Gordon, M.3
  • 68
    • 38749112146 scopus 로고    scopus 로고
    • TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids
    • Jacquemin, D.; Perpete, E. A.; Scuseria, G.; Ciofini, I.; Adamo, C. TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids J. Chem. Theory Comput. 2008, 4, 123-135
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 123-135
    • Jacquemin, D.1    Perpete, E.A.2    Scuseria, G.3    Ciofini, I.4    Adamo, C.5
  • 69
    • 84860319202 scopus 로고    scopus 로고
    • Ab Initio Study of the Emissive Charge-Transfer States of Solvated Chromophore-Functionalized Silsesquioxanes
    • Zheng, S.; Phillips, H.; Geva, E.; Dunietz, B. D. Ab Initio Study of the Emissive Charge-Transfer States of Solvated Chromophore-Functionalized Silsesquioxanes J. Am. Chem. Soc. 2012, 134, 6944-6947
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 6944-6947
    • Zheng, S.1    Phillips, H.2    Geva, E.3    Dunietz, B.D.4
  • 70
    • 84986513567 scopus 로고
    • Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. the Need for High Sampling Density in Formamide Conformational Analysis
    • Breneman, C. M.; Wiberg, K. B. Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis J. Comput. Chem. 1990, 11, 361-373
    • (1990) J. Comput. Chem. , vol.11 , pp. 361-373
    • Breneman, C.M.1    Wiberg, K.B.2
  • 73
    • 84866949702 scopus 로고    scopus 로고
    • Release Dalton2011; Electric Field Induced Fluorescence Modulation of Single Molecules in PMMA Based on Electron Transfer
    • Chen, R.; Gao, Y.; Zhang, G.; Ruixiang, W.; Xiao, L.; Jia, S. Release Dalton2011; Electric Field Induced Fluorescence Modulation of Single Molecules in PMMA Based on Electron Transfer Int. J. Mol. Sci. 2012, 13, 11130-11140
    • (2012) Int. J. Mol. Sci. , vol.13 , pp. 11130-11140
    • Chen, R.1    Gao, Y.2    Zhang, G.3    Ruixiang, W.4    Xiao, L.5    Jia, S.6
  • 74
    • 68949141425 scopus 로고    scopus 로고
    • Fluorescence Modulation with Photochromic Switches in Nanostructured Constructs
    • Yildiz, I.; Deniz, E.; Raymo, F. M. Fluorescence Modulation with Photochromic Switches in Nanostructured Constructs Chem. Soc. Rev. 2009, 38, 1859-1867
    • (2009) Chem. Soc. Rev. , vol.38 , pp. 1859-1867
    • Yildiz, I.1    Deniz, E.2    Raymo, F.M.3


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