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Volumn 119, Issue 3, 2015, Pages 928-943

Photoinduced intramolecular charge transfer in an electronically modified flavin derivative: Roseoflavin

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHROMOPHORES; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; EXCITED STATES; FLUORESCENCE; IMAGE DENOISING; QUENCHING; SOLVENTS;

EID: 84921470930     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp506101x     Document Type: Article
Times cited : (36)

References (57)
  • 1
    • 0022800854 scopus 로고
    • New Flavins for Old: Artificial Flavins as Active Site Probes of Flavoproteins
    • Ghisla, S.; Massey, V. New Flavins for Old: Artificial Flavins as Active Site Probes of Flavoproteins Biochem. J. 1986, 239, 1-12
    • (1986) Biochem. J. , vol.239 , pp. 1-12
    • Ghisla, S.1    Massey, V.2
  • 2
    • 58549088979 scopus 로고    scopus 로고
    • In Vivo Generation of Flavoproteins with Modified Cofactors
    • Mathes, T.; Vogl, C.; Stolz, J.; Hegemann, P. In Vivo Generation of Flavoproteins with Modified Cofactors J. Mol. Biol. 2009, 385, 1511-1518
    • (2009) J. Mol. Biol. , vol.385 , pp. 1511-1518
    • Mathes, T.1    Vogl, C.2    Stolz, J.3    Hegemann, P.4
  • 3
    • 84894549739 scopus 로고    scopus 로고
    • Photophysics of Flavin Derivatives Absorbing in the Blue-Green Region: Thioflavins as Potential Cofactors of Photoswitches
    • Marian, C. M.; Setsuko, N.; Rai-Constapel, V.; Karasulu, B.; Thiel, W. Photophysics of Flavin Derivatives Absorbing in the Blue-Green Region: Thioflavins as Potential Cofactors of Photoswitches J. Phys. Chem. B 2014, 118, 1743-1753
    • (2014) J. Phys. Chem. B , vol.118 , pp. 1743-1753
    • Marian, C.M.1    Setsuko, N.2    Rai-Constapel, V.3    Karasulu, B.4    Thiel, W.5
  • 4
    • 70349201150 scopus 로고    scopus 로고
    • Photophysical Properties of Structurally and Electronically Modified Flavin Derivatives Determined by Spectroscopy and Theoretical Calculations
    • - 9375
    • Salzmann, S.; Martinez-Junza, V.; Zorn, B.; Braslavsky, S. E.; Mansurova, M.; Marian, C. M.; Gärtner, W. Photophysical Properties of Structurally and Electronically Modified Flavin Derivatives Determined by Spectroscopy and Theoretical Calculations J. Phys. Chem. A 2009, 113, 9365 - 9375
    • (2009) J. Phys. Chem. A , vol.113 , pp. 9365
    • Salzmann, S.1    Martinez-Junza, V.2    Zorn, B.3    Braslavsky, S.E.4    Mansurova, M.5    Marian, C.M.6    Gärtner, W.7
  • 5
    • 71549114827 scopus 로고    scopus 로고
    • Influence of the LOV Domain on Low-Lying Excited States of Flavin: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation
    • Salzmann, S.; Silva-Junior, M. R.; Thiel, W.; Marian, C. M.; M, C. Influence of the LOV Domain on Low-Lying Excited States of Flavin: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation J. Phys. Chem. B 2009, 113, 15610-15618
    • (2009) J. Phys. Chem. B , vol.113 , pp. 15610-15618
    • Salzmann, S.1    Silva-Junior, M.R.2    Thiel, W.3    Marian, C.M.4
  • 6
    • 0015497790 scopus 로고
    • Molecular Luminescence Studies of Flavines. I. Excited States of Flavines
    • Sun, M.; Moore, T. A.; Song, P. S. Molecular Luminescence Studies of Flavines. I. Excited States of Flavines J. Am. Chem. Soc. 1972, 94, 1730-1740
    • (1972) J. Am. Chem. Soc. , vol.94 , pp. 1730-1740
    • Sun, M.1    Moore, T.A.2    Song, P.S.3
  • 7
    • 33746974540 scopus 로고
    • Excited States of Flavine Coenzymes-III. Fluorescence and Phosphorescence Emissions
    • Bowd, A.; Byrom, P.; Hudson, J.; Turnbull, J. Excited States of Flavine Coenzymes-III. Fluorescence and Phosphorescence Emissions Photochem. Photobiol. 1968, 8, 1-10
    • (1968) Photochem. Photobiol. , vol.8 , pp. 1-10
    • Bowd, A.1    Byrom, P.2    Hudson, J.3    Turnbull, J.4
  • 10
    • 62149101427 scopus 로고    scopus 로고
    • Photo-Dynamics of Roseoflavin and Riboflavin in Aqueous and Organic Solvents
    • Zirak, P.; Penzkofer, A.; Mathes, T.; Hegemann, P. Photo-Dynamics of Roseoflavin and Riboflavin in Aqueous and Organic Solvents Chem. Phys. 2009, 358, 111-122
    • (2009) Chem. Phys. , vol.358 , pp. 111-122
    • Zirak, P.1    Penzkofer, A.2    Mathes, T.3    Hegemann, P.4
  • 11
    • 0018846962 scopus 로고
    • A Study of the Absorption, Circular Dichroism and Magnetic Circular Dichroism Spectra of a Flavin Derivative: The Electronic Structure of 8-Amino-8-Demethyl-D-Riboflavin
    • Shiga, K.; Nishina, Y.; Ohmine, I.; Horiike, K.; Kasai, S.; Matsui, K.; Watari, H.; Yamano, T. A Study of the Absorption, Circular Dichroism and Magnetic Circular Dichroism Spectra of a Flavin Derivative: The Electronic Structure of 8-Amino-8-Demethyl-D-Riboflavin J. Biochem. 1980, 87, 281-287
    • (1980) J. Biochem. , vol.87 , pp. 281-287
    • Shiga, K.1    Nishina, Y.2    Ohmine, I.3    Horiike, K.4    Kasai, S.5    Matsui, K.6    Watari, H.7    Yamano, T.8
  • 12
    • 84985493249 scopus 로고
    • Roseoflavin as a Blue Light Receptor Analog: Spectroscopic Characterization
    • Song, P.-S.; Walker, E. B.; Vierstra, R. D.; Poff, K. L. Roseoflavin as a Blue Light Receptor Analog: Spectroscopic Characterization Photochem. Photobiol. 1980, 32, 393-398
    • (1980) Photochem. Photobiol. , vol.32 , pp. 393-398
    • Song, P.-S.1    Walker, E.B.2    Vierstra, R.D.3    Poff, K.L.4
  • 13
    • 33847709484 scopus 로고    scopus 로고
    • Theoretical Study of the Electronic Spectra of Oxidized and Reduced States of Lumiflavin and Its Derivative
    • Choe, Y. Y.-K.; Nagase, S.; Nishimoto, K. Theoretical Study of the Electronic Spectra of Oxidized and Reduced States of Lumiflavin and Its Derivative J. Comput. Chem. 2007, 28, 727-739
    • (2007) J. Comput. Chem. , vol.28 , pp. 727-739
    • Choe, Y.Y.-K.1    Nagase, S.2    Nishimoto, K.3
  • 14
    • 77955856310 scopus 로고    scopus 로고
    • (TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution
    • Klaumünzer, B.; Kröner, D.; Saalfrank, P. (TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution J. Phys. Chem. B 2010, 114, 10826-10834
    • (2010) J. Phys. Chem. B , vol.114 , pp. 10826-10834
    • Klaumünzer, B.1    Kröner, D.2    Saalfrank, P.3
  • 15
    • 80051696074 scopus 로고    scopus 로고
    • Why BLUF Photoreceptors with Roseoflavin Cofactors Lose Their Biological Functionality
    • Merz, T.; Sadeghian, K.; Schütz, M. Why BLUF Photoreceptors with Roseoflavin Cofactors Lose Their Biological Functionality Phys. Chem. Chem. Phys. 2011, 13, 14775-14783
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 14775-14783
    • Merz, T.1    Sadeghian, K.2    Schütz, M.3
  • 16
    • 77955104039 scopus 로고    scopus 로고
    • A QM/MM Study on the Fast Photocycle of Blue Light Using Flavin Photoreceptors in Their Light-Adapted/active Form
    • Sadeghian, K.; Bocola, M.; Schütz, M. A QM/MM Study on the Fast Photocycle of Blue Light Using Flavin Photoreceptors in Their Light-Adapted/active Form Phys. Chem. Chem. Phys. 2010, 12, 8840-8846
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 8840-8846
    • Sadeghian, K.1    Bocola, M.2    Schütz, M.3
  • 17
    • 34247119253 scopus 로고    scopus 로고
    • On the Photophysics of Artificial Blue-Light Photoreceptors: An Ab Initio Study on a Flavin-Based Dye Dyad at the Level of Coupled-Cluster Response Theory
    • Sadeghian, K.; Schütz, M. On the Photophysics of Artificial Blue-Light Photoreceptors: An Ab Initio Study on a Flavin-Based Dye Dyad at the Level of Coupled-Cluster Response Theory J. Am. Chem. Soc. 2007, 129, 4068-4074
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 4068-4074
    • Sadeghian, K.1    Schütz, M.2
  • 18
    • 0037426988 scopus 로고    scopus 로고
    • Quantum Chemical Calculation of Excited States of Flavin-Related Molecules
    • Neiss, C.; Saalfrank, P.; Parac, M.; Grimme, S. Quantum Chemical Calculation of Excited States of Flavin-Related Molecules J. Phys. Chem. A 2003, 107, 140-147
    • (2003) J. Phys. Chem. A , vol.107 , pp. 140-147
    • Neiss, C.1    Saalfrank, P.2    Parac, M.3    Grimme, S.4
  • 19
    • 44649137509 scopus 로고    scopus 로고
    • The Photophysics of Flavins: What Makes the Difference between Gas Phase and Aqueous Solution?
    • Salzmann, S.; Tatchen, J.; Marian, C. M. The Photophysics of Flavins: What Makes the Difference between Gas Phase and Aqueous Solution? J. Photochem. Photobiol., A 2008, 198, 221-231
    • (2008) J. Photochem. Photobiol., A , vol.198 , pp. 221-231
    • Salzmann, S.1    Tatchen, J.2    Marian, C.M.3
  • 20
    • 84885662031 scopus 로고    scopus 로고
    • Electronic Spectroscopy of Lumiflavin in Superfluid Helium Nanodroplets
    • Vdovin, A.; Slenczka, A.; Dick, B. Electronic Spectroscopy of Lumiflavin in Superfluid Helium Nanodroplets Chem. Phys. 2013, 422, 195-203
    • (2013) Chem. Phys. , vol.422 , pp. 195-203
    • Vdovin, A.1    Slenczka, A.2    Dick, B.3
  • 21
    • 84921435439 scopus 로고    scopus 로고
    • Computational Spectroscopy, Dynamics, and Photochemistry of Photosensory Flavoproteins
    • In; Weber, S. Schleicher, E. Springer: New York
    • Domratcheva, T.; Udvarhelyi, A.; Shahi, A. Computational Spectroscopy, Dynamics, and Photochemistry of Photosensory Flavoproteins. In Flavins and Flavoproteins:Methods and Procedures; Weber, S.; Schleicher, E., Eds.; Springer: New York, 2014; pp 191-228.
    • (2014) Flavins and Flavoproteins:Methods and Procedures , pp. 191-228
    • Domratcheva, T.1    Udvarhelyi, A.2    Shahi, A.3
  • 22
    • 77955660030 scopus 로고    scopus 로고
    • Photophysical Characterisation and Photo-Cycle Dynamics of LOV1-His Domain of Phototropin from Chlamydomonas Reinhardtii with Roseoflavin Monophosphate Cofactor
    • Tyagi, A.; Penzkofer, A.; Mathes, T.; Hegemann, P. Photophysical Characterisation and Photo-Cycle Dynamics of LOV1-His Domain of Phototropin from Chlamydomonas Reinhardtii with Roseoflavin Monophosphate Cofactor J. Photochem. Photobiol., B 2010, 101, 76-88
    • (2010) J. Photochem. Photobiol., B , vol.101 , pp. 76-88
    • Tyagi, A.1    Penzkofer, A.2    Mathes, T.3    Hegemann, P.4
  • 23
    • 2642657802 scopus 로고
    • Roseoflavin, Nekoflavin, Schizoflavin
    • In; Müller, F. CRC Press: Boca Raton, FL
    • Matsui, K.; Kasai, S. Roseoflavin, Nekoflavin, Schizoflavin. In Chemistry and Biochemistry of Flavoenzymes; Müller, F., Ed.; CRC Press: Boca Raton, FL, 1991; pp 105-120.
    • (1991) Chemistry and Biochemistry of Flavoenzymes , pp. 105-120
    • Matsui, K.1    Kasai, S.2
  • 26
    • 0037106098 scopus 로고    scopus 로고
    • PH Dependence of the Absorption and Emission Behaviour of Riboflavin in Aqueous Solution
    • Drössler, P.; Holzer, W.; Penzkofer, A.; Hegemann, P. pH Dependence of the Absorption and Emission Behaviour of Riboflavin in Aqueous Solution Chem. Phys. 2002, 282, 429-439
    • (2002) Chem. Phys. , vol.282 , pp. 429-439
    • Drössler, P.1    Holzer, W.2    Penzkofer, A.3    Hegemann, P.4
  • 27
    • 71749089379 scopus 로고    scopus 로고
    • Absorption and Emission Spectroscopic Characterization of BLUF Protein Slr1694 from Synechocystis Sp. PCC6803 with Roseoflavin Cofactor
    • Zirak, P.; Penzkofer, A.; Mathes, T.; Hegemann, P. Absorption and Emission Spectroscopic Characterization of BLUF Protein Slr1694 from Synechocystis Sp. PCC6803 with Roseoflavin Cofactor J. Photochem. Photobiol., B 2009, 97, 61-70
    • (2009) J. Photochem. Photobiol., B , vol.97 , pp. 61-70
    • Zirak, P.1    Penzkofer, A.2    Mathes, T.3    Hegemann, P.4
  • 28
    • 77949486174 scopus 로고    scopus 로고
    • Photo-Degradation Behaviour of Roseoflavin in Some Aqueous Solutions
    • Tyagi, A.; Penzkofer, A.; Mathes, T.; Hegemann, P. Photo-Degradation Behaviour of Roseoflavin in Some Aqueous Solutions Chem. Phys. 2010, 369, 27-36
    • (2010) Chem. Phys. , vol.369 , pp. 27-36
    • Tyagi, A.1    Penzkofer, A.2    Mathes, T.3    Hegemann, P.4
  • 29
    • 0022607709 scopus 로고
    • Spectral and Reactivity Studies of Roseoflavin Analogs: Correlation between Reactivity and Spectral Parameters
    • Shinkai, S.; Kameoka, K.; Honda, N.; Ueda, K.; Manabe, O.; Lindsey, J. Spectral and Reactivity Studies of Roseoflavin Analogs: Correlation between Reactivity and Spectral Parameters Bioorg. Chem. 1986, 14, 119-133
    • (1986) Bioorg. Chem. , vol.14 , pp. 119-133
    • Shinkai, S.1    Kameoka, K.2    Honda, N.3    Ueda, K.4    Manabe, O.5    Lindsey, J.6
  • 30
    • 0347692309 scopus 로고
    • Chemical Structure and Some Properties of Roseoflavin
    • Kasai, S.; Miura, R.; Matsui, K. Chemical Structure and Some Properties of Roseoflavin Bull. Chem. Soc. Jpn. 1975, 48, 2877-2880
    • (1975) Bull. Chem. Soc. Jpn. , vol.48 , pp. 2877-2880
    • Kasai, S.1    Miura, R.2    Matsui, K.3
  • 31
    • 84861233499 scopus 로고    scopus 로고
    • Photoluminescence Behavior of Riboflavin and Lumiflavin in Liquid Solutions and Solid Films
    • Penzkofer, A. Photoluminescence Behavior of Riboflavin and Lumiflavin in Liquid Solutions and Solid Films Chem. Phys. 2012, 400, 142-153
    • (2012) Chem. Phys. , vol.400 , pp. 142-153
    • Penzkofer, A.1
  • 32
    • 0021846651 scopus 로고
    • Reactivity Studies of Roseoflavin Analogues: A Correlation between Reactivity and Absorption Maxima
    • Shinkai, S.; Kameoka, K.; Honda, N.; Ueda, K.; Manabe, O. Reactivity Studies of Roseoflavin Analogues: A Correlation between Reactivity and Absorption Maxima J. Chem. Soc., Chem. Commun. 1985, 673-674
    • (1985) J. Chem. Soc., Chem. Commun. , pp. 673-674
    • Shinkai, S.1    Kameoka, K.2    Honda, N.3    Ueda, K.4    Manabe, O.5
  • 33
    • 45949116168 scopus 로고
    • Remote Control of Flavin Reactivities by an Intramolecular Crown Ring Serving as a Metal Binding Site: Relationship between Spectral Properties and Dissociation of the 8-Sulfonamide Group
    • Shinkai, S. Remote Control of Flavin Reactivities by an Intramolecular Crown Ring Serving as a Metal Binding Site: Relationship between Spectral Properties and Dissociation of the 8-Sulfonamide Group Bioorg. Chem. 1987, 15, 269-282
    • (1987) Bioorg. Chem. , vol.15 , pp. 269-282
    • Shinkai, S.1
  • 34
    • 0142231517 scopus 로고    scopus 로고
    • Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures
    • Grabowski, Z. R.; Rotkiewicz, K.; Rettig, W. Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures Chem. Rev. 2003, 103, 3899-4032
    • (2003) Chem. Rev. , vol.103 , pp. 3899-4032
    • Grabowski, Z.R.1    Rotkiewicz, K.2    Rettig, W.3
  • 35
    • 0031591304 scopus 로고    scopus 로고
    • Photo-Induced Intramolecular Charge Transfer and Internal Conversion in Molecules with a Small Energy Gap between S1 and S2. Dynamics and Structure
    • Zachariasse, K. Photo-Induced Intramolecular Charge Transfer and Internal Conversion in Molecules with a Small Energy Gap between S1 and S2. Dynamics and Structure J. Photochem. Photobiol., A 1997, 105, 373-383
    • (1997) J. Photochem. Photobiol., A , vol.105 , pp. 373-383
    • Zachariasse, K.1
  • 36
    • 49549163667 scopus 로고
    • Reinterpretation of the Anomalous Fluorescense of Pn, N-Dimethylamino-Benzonitrile
    • Rotkiewicz, K.; Grellmann, K.; Grabowski, Z. Reinterpretation of the Anomalous Fluorescense of Pn, N-Dimethylamino-Benzonitrile Chem. Phys. Lett. 1973, 19, 315-318
    • (1973) Chem. Phys. Lett. , vol.19 , pp. 315-318
    • Rotkiewicz, K.1    Grellmann, K.2    Grabowski, Z.3
  • 37
    • 84955834120 scopus 로고
    • Intramolecular Charge Transfer in Aminobenzonitriles: Requirements for Dual Fluorescence
    • Zachariasse, K. A.; von der Haar, T.; Hebecker, A.; Leinhos, U.; Kuhnle, W. Intramolecular Charge Transfer in Aminobenzonitriles: Requirements for Dual Fluorescence Pure Appl. Chem. 1993, 65, 1745-1750
    • (1993) Pure Appl. Chem. , vol.65 , pp. 1745-1750
    • Zachariasse, K.A.1    Von Der Haar, T.2    Hebecker, A.3    Leinhos, U.4    Kuhnle, W.5
  • 38
    • 0035826453 scopus 로고    scopus 로고
    • On the Density Matrix Based Approach to Time-Dependent Density Functional Response Theory
    • Furche, F. On the Density Matrix Based Approach to Time-Dependent Density Functional Response Theory J. Chem. Phys. 2001, 114, 5982
    • (2001) J. Chem. Phys. , vol.114 , pp. 5982
    • Furche, F.1
  • 39
    • 0037159393 scopus 로고    scopus 로고
    • Adiabatic Time-Dependent Density Functional Methods for Excited State Properties
    • Furche, F.; Ahlrichs, R. Adiabatic Time-Dependent Density Functional Methods for Excited State Properties J. Chem. Phys. 2002, 117, 7433-7447
    • (2002) J. Chem. Phys. , vol.117 , pp. 7433-7447
    • Furche, F.1    Ahlrichs, R.2
  • 40
    • 0000230721 scopus 로고    scopus 로고
    • A Combination of Kohn-Sham Density Functional Theory and Multi-Reference Configuration Interaction Methods
    • Grimme, S.; Waletzke, M. A Combination of Kohn-Sham Density Functional Theory and Multi-Reference Configuration Interaction Methods J. Chem. Phys. 1999, 111, 5645-5655
    • (1999) J. Chem. Phys. , vol.111 , pp. 5645-5655
    • Grimme, S.1    Waletzke, M.2
  • 41
    • 55649113127 scopus 로고    scopus 로고
    • Ultrafast Infrared Spectroscopy of Riboflavin: Dynamics, Electronic Structure, and Vibrational Mode Analysis
    • Wolf, M. M. N.; Schumann, C.; Gross, R.; Domratcheva, T.; Diller, R. Ultrafast Infrared Spectroscopy of Riboflavin: Dynamics, Electronic Structure, and Vibrational Mode Analysis J. Phys. Chem. B 2008, 112, 13424-13432
    • (2008) J. Phys. Chem. B , vol.112 , pp. 13424-13432
    • Wolf, M.M.N.1    Schumann, C.2    Gross, R.3    Domratcheva, T.4    Diller, R.5
  • 43
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. the Role of Exact Exchange
    • Becke, A. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.1
  • 44
    • 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
  • 46
    • 0012597289 scopus 로고
    • Density-functional Theory for Time-dependent Systems
    • Runge, E.; Gross, E. K. U. Density-functional Theory for Time-dependent Systems Phys. Rev. Lett. 1984, 52, 997-1000
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 997-1000
    • Runge, E.1    Gross, E.K.U.2
  • 47
    • 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
  • 48
    • 38849133661 scopus 로고    scopus 로고
    • Excitation Energies in Density Functional Theory: An Evaluation and a Diagnostic Test
    • Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. Excitation Energies in Density Functional Theory: An Evaluation and a Diagnostic Test J. Chem. Phys. 2008, 128, 044118
    • (2008) J. Chem. Phys. , vol.128 , pp. 044118
    • Peach, M.J.G.1    Benfield, P.2    Helgaker, T.3    Tozer, D.J.4
  • 49
    • 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
  • 50
    • 84961985847 scopus 로고    scopus 로고
    • Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
    • Barone, V.; Cossi, M. Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model J. Phys. Chem. A 1998, 102, 1995-2001
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1995-2001
    • Barone, V.1    Cossi, M.2
  • 52
    • 51749091946 scopus 로고    scopus 로고
    • Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction
    • Silva-Junior, M. R.; Schreiber, M.; Sauer, S. P. A.; Thiel, W. Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction J. Chem. Phys. 2008, 129, 104103
    • (2008) J. Chem. Phys. , vol.129 , pp. 104103
    • Silva-Junior, M.R.1    Schreiber, M.2    Sauer, S.P.A.3    Thiel, W.4
  • 53
    • 82455178779 scopus 로고    scopus 로고
    • a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from.
    • TURBOMOLE V6.3 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www. turbomole.com.
    • TURBOMOLE V6.3 2011
  • 54
    • 0034656445 scopus 로고    scopus 로고
    • COSMO Implementation in TURBOMOLE: Extension of an Efficient Quantum Chemical Code towards Liquid Systems
    • Schäfer, A.; Klamt, A.; Sattel, D.; Lohrenz, J. C. W.; Eckert, F. COSMO Implementation in TURBOMOLE: Extension of an Efficient Quantum Chemical Code towards Liquid Systems Phys. Chem. Chem. Phys. 2000, 2, 2187-2193
    • (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2187-2193
    • Schäfer, A.1    Klamt, A.2    Sattel, D.3    Lohrenz, J.C.W.4    Eckert, F.5
  • 55
    • 0017830870 scopus 로고
    • Dual Fluorescence of Donor-Acceptor Molecules and the Twisted Intramolecular Charge Transfer (TICT) States
    • Grabowski, Z. R.; Rotkiewicz, K.; Siemiarczuk, A. Dual Fluorescence of Donor-Acceptor Molecules and the Twisted Intramolecular Charge Transfer (TICT) States J. Lumin. 1979, 18, 420-424
    • (1979) J. Lumin. , vol.18 , pp. 420-424
    • Grabowski, Z.R.1    Rotkiewicz, K.2    Siemiarczuk, A.3
  • 56
    • 84904234515 scopus 로고    scopus 로고
    • Computing UV/vis Spectra from the Adiabatic and Vertical Franck-Condon Schemes with the Use of Cartesian and Internal Coordinates
    • Götze, J.; Karasulu, B.; Thiel, W. Computing UV/vis Spectra from the Adiabatic and Vertical Franck-Condon Schemes with the Use of Cartesian and Internal Coordinates J. Chem. Phys. 2013, 139, 234108
    • (2013) J. Chem. Phys. , vol.139 , pp. 234108
    • Götze, J.1    Karasulu, B.2    Thiel, W.3
  • 57
    • 77955747168 scopus 로고    scopus 로고
    • Conical Intersections Using Constrained Density Functional Theory-Configuration Interaction
    • Kaduk, B.; Van Voorhis, T. Conical Intersections Using Constrained Density Functional Theory-Configuration Interaction J. Chem. Phys. 2010, 133, 061102
    • (2010) J. Chem. Phys. , vol.133 , pp. 061102
    • Kaduk, B.1    Van Voorhis, T.2


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