메뉴 건너뛰기




Volumn 2, Issue 17, 2011, Pages 2184-2192

Modeling solvent effects on electronic excited states

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRIC EXCITATION; EXCITED STATES; PLASMA THEORY; QUANTUM THEORY;

EID: 84961987022     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz200947j     Document Type: Article
Times cited : (118)

References (79)
  • 1
    • 33846570818 scopus 로고    scopus 로고
    • QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here?
    • Lin, H.; Truhlar, D. G. QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here? Theor. Chem. Acc. 2007, 117, 185
    • (2007) Theor. Chem. Acc. , vol.117 , pp. 185
    • Lin, H.1    Truhlar, D.G.2
  • 2
    • 0017100947 scopus 로고
    • Theoretical Studies of Enzymic Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme
    • Warshel, A.; Levitt, M. Theoretical Studies of Enzymic Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme J. Mol. Biol. 1976, 103, 227
    • (1976) J. Mol. Biol. , vol.103 , pp. 227
    • Warshel, A.1    Levitt, M.2
  • 3
    • 0000904197 scopus 로고
    • On the n-π* Blue Shift Accompanying Solvation
    • Karelson, M.; Zerner, M. C. On the n-π* Blue Shift Accompanying Solvation J. Am. Chem. Soc. 1990, 112, 9405
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 9405
    • Karelson, M.1    Zerner, M.C.2
  • 4
    • 84987101659 scopus 로고
    • Reaction Field Effects on the Electron-Distribution and Chemical-Reactivity of Molecules
    • Karelson, M. M.; Katritzky, A. R.; Zerner, M. C. Reaction Field Effects on the Electron-Distribution and Chemical-Reactivity of Molecules Int. J. Quantum Chem. 1986, S20, 521
    • (1986) Int. J. Quantum Chem. , vol.20 , pp. 521
    • Karelson, M.M.1    Katritzky, A.R.2    Zerner, M.C.3
  • 5
    • 2642541467 scopus 로고
    • Theoretical Treatment of Solvent Effects on Electronic Spectroscopy
    • Karelson, M. M.; Zerner, M. C. Theoretical Treatment of Solvent Effects on Electronic Spectroscopy J. Phys. Chem. 1992, 96, 6949
    • (1992) J. Phys. Chem. , vol.96 , pp. 6949
    • Karelson, M.M.1    Zerner, M.C.2
  • 6
    • 84946893847 scopus 로고
    • Electrostatic Interaction of a Solute with a Continuum - A Direct Utilization of Ab Initio Molecular Potentials for the Prevision of Solvent Effects
    • Miertus, S.; Scrocco, E.; Tomasi, J. Electrostatic Interaction of a Solute with a Continuum - A Direct Utilization of Ab Initio Molecular Potentials for the Prevision of Solvent Effects Chem. Phys. 1981, 55, 117
    • (1981) Chem. Phys. , vol.55 , pp. 117
    • Miertus, S.1    Scrocco, E.2    Tomasi, J.3
  • 7
    • 84961980477 scopus 로고    scopus 로고
    • Quantum Mechanical Continuum Solvation Models
    • Tomasi, J.; Mennucci, B.; Cammi, R. Quantum Mechanical Continuum Solvation Models Chem. Rev. 2005, 105, 2999
    • (2005) Chem. Rev. , vol.105 , pp. 2999
    • Tomasi, J.1    Mennucci, B.2    Cammi, R.3
  • 8
    • 11744256643 scopus 로고
    • Molecular-Interactions in Solution - An Overview of Methods Based on Continuous Distributions of the Solvent
    • Tomasi, J.; Persico, M. Molecular-Interactions in Solution - An Overview of Methods Based on Continuous Distributions of the Solvent Chem. Rev. 1994, 94, 2027
    • (1994) Chem. Rev. , vol.94 , pp. 2027
    • Tomasi, J.1    Persico, M.2
  • 9
    • 0001037815 scopus 로고    scopus 로고
    • Two-Response-Time Model Based on CM2/INDO/S2 Electrostatic Potentials for the Dielectric Polarization Component of Solvatochromic Shifts on Vertical Excitation Energies
    • Li, J.; Cramer, C. J.; Truhlar, D. G. Two-Response-Time Model Based on CM2/INDO/S2 Electrostatic Potentials for the Dielectric Polarization Component of Solvatochromic Shifts on Vertical Excitation Energies Int. J. Quantum Chem. 2000, 77, 264
    • (2000) Int. J. Quantum Chem. , vol.77 , pp. 264
    • Li, J.1    Cramer, C.J.2    Truhlar, D.G.3
  • 10
    • 84961981995 scopus 로고    scopus 로고
    • Comparison of Solvent Reaction Field Representations
    • Chipman, D. M. Comparison of Solvent Reaction Field Representations Theor. Chem. Acc. 2002, 107, 80
    • (2002) Theor. Chem. Acc. , vol.107 , pp. 80
    • Chipman, D.M.1
  • 11
    • 84961981777 scopus 로고    scopus 로고
    • Solvent Effect on Vertical Electronic Transitions by the Polarizable Continuum Model
    • Cossi, M.; Barone, V. Solvent Effect on Vertical Electronic Transitions by the Polarizable Continuum Model J. Chem. Phys. 2000, 112, 2427
    • (2000) J. Chem. Phys. , vol.112 , pp. 2427
    • Cossi, M.1    Barone, V.2
  • 12
    • 33846950103 scopus 로고    scopus 로고
    • Efficient Implementation of Three-Dimensional Reference Interaction Site Model Self-Consistent-Field Method: Application to Solvatochromic Shift Calculations
    • Minezawa, N.; Kato, S. Efficient Implementation of Three-Dimensional Reference Interaction Site Model Self-Consistent-Field Method: Application to Solvatochromic Shift Calculations J. Chem. Phys. 2007, 126, 054511
    • (2007) J. Chem. Phys. , vol.126 , pp. 054511
    • Minezawa, N.1    Kato, S.2
  • 13
    • 9744232159 scopus 로고    scopus 로고
    • Solvent Effects on the n→π* Electronic Transition in Formaldehyde: A Combined Coupled Cluster/Molecular Dynamics Study
    • Kongsted, J.; Osted, A.; Mikkelsen, K. V.; Astrand, P. O.; Christiansen, O. Solvent Effects on the n→π* Electronic Transition in Formaldehyde: A Combined Coupled Cluster/Molecular Dynamics Study J. Chem. Phys. 2004, 121, 8435
    • (2004) J. Chem. Phys. , vol.121 , pp. 8435
    • Kongsted, J.1    Osted, A.2    Mikkelsen, K.V.3    Astrand, P.O.4    Christiansen, O.5
  • 14
    • 36049038877 scopus 로고    scopus 로고
    • Solvatochromic Shifts of the n → π* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization
    • Lin, Y. L.; Gao, J. L. Solvatochromic Shifts of the n → π* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization J. Chem. Theory Comput. 2007, 3, 1484
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 1484
    • Lin, Y.L.1    Gao, J.L.2
  • 15
    • 84962408725 scopus 로고    scopus 로고
    • Excited States and Solvatochromic Shifts within a Nonequilibrium Solvation Approach: A New Formulation of the Integral Equation Formalism Method at the Self-Consistent Field, Configuration Interaction, and Multiconfiguration Self-Consistent Field Level
    • Mennucci, B.; Cammi, R.; Tomasi, J. Excited States and Solvatochromic Shifts within a Nonequilibrium Solvation Approach: A New Formulation of the Integral Equation Formalism Method at the Self-Consistent Field, Configuration Interaction, And Multiconfiguration Self-Consistent Field Level J. Chem. Phys. 1998, 109, 2798
    • (1998) J. Chem. Phys. , vol.109 , pp. 2798
    • Mennucci, B.1    Cammi, R.2    Tomasi, J.3
  • 16
    • 57049139909 scopus 로고    scopus 로고
    • Polarizable Continuum Model with the Fragment Molecular Orbital-Based Time-Dependent Density Functional Theory
    • Chiba, M.; Fedorov, D. G.; Kitaura, K. Polarizable Continuum Model with the Fragment Molecular Orbital-Based Time-Dependent Density Functional Theory J. Comput. Chem. 2008, 29, 2667
    • (2008) J. Comput. Chem. , vol.29 , pp. 2667
    • Chiba, M.1    Fedorov, D.G.2    Kitaura, K.3
  • 17
    • 65549132798 scopus 로고    scopus 로고
    • Excited State Geometry Optimizations by Time-Dependent Density Functional Theory Based on the Fragment Molecular Orbital Method
    • Chiba, M.; Fedorov, D. G.; Nagata, T.; Kitaura, K. Excited State Geometry Optimizations by Time-Dependent Density Functional Theory Based on the Fragment Molecular Orbital Method Chem. Phys. Lett. 2009, 474, 227
    • (2009) Chem. Phys. Lett. , vol.474 , pp. 227
    • Chiba, M.1    Fedorov, D.G.2    Nagata, T.3    Kitaura, K.4
  • 18
    • 76149125454 scopus 로고    scopus 로고
    • Fragment Molecular Orbital Study of the Electronic Excitations in the Photosynthetic Reaction Center of Blastochloris Viridis
    • Ikegami, T.; Ishida, T.; Fedorov, D. G.; Kitaura, K.; Inadomi, Y.; Umeda, H.; Yokokawa, M.; Sekiguchi, S. Fragment Molecular Orbital Study of the Electronic Excitations in the Photosynthetic Reaction Center of Blastochloris Viridis J. Comput. Chem. 2010, 31, 447
    • (2010) J. Comput. Chem. , vol.31 , pp. 447
    • Ikegami, T.1    Ishida, T.2    Fedorov, D.G.3    Kitaura, K.4    Inadomi, Y.5    Umeda, H.6    Yokokawa, M.7    Sekiguchi, S.8
  • 19
    • 62949085602 scopus 로고    scopus 로고
    • Ab Initio Quantum-Chemical Study on Emission Spectra of Bioluminescent Luciferases by Fragment Molecular Orbital Method
    • Tagami, A.; Ishibashi, N.; Kato, D.; Taguchi, N.; Mochizuki, Y.; Watanabe, H.; Ito, M.; Tanaka, S. Ab Initio Quantum-Chemical Study on Emission Spectra of Bioluminescent Luciferases by Fragment Molecular Orbital Method Chem. Phys. Lett. 2009, 472, 118
    • (2009) Chem. Phys. Lett. , vol.472 , pp. 118
    • Tagami, A.1    Ishibashi, N.2    Kato, D.3    Taguchi, N.4    Mochizuki, Y.5    Watanabe, H.6    Ito, M.7    Tanaka, S.8
  • 21
    • 0031490976 scopus 로고    scopus 로고
    • Solvent Effects on the n→π* Transition of Pyrimidine in Aqueous Solution
    • Gao, J. L.; Byun, K. Solvent Effects on the n→π* Transition of Pyrimidine in Aqueous Solution Theor. Chem. Acc. 1997, 96, 151
    • (1997) Theor. Chem. Acc. , vol.96 , pp. 151
    • Gao, J.L.1    Byun, K.2
  • 22
    • 0000151568 scopus 로고
    • Excited-States of the Bacteriochlorophyll-B Dimer of Rhodopseudomonas- Viridis - A QM/MM Study of the Photosynthetic Reaction-Center That Includes MM Polarization
    • Thompson, M. A.; Schenter, G. K. Excited-States of the Bacteriochlorophyll-B Dimer of Rhodopseudomonas-Viridis - A QM/MM Study of the Photosynthetic Reaction-Center That Includes MM Polarization J. Phys. Chem. 1995, 99, 6374
    • (1995) J. Phys. Chem. , vol.99 , pp. 6374
    • Thompson, M.A.1    Schenter, G.K.2
  • 23
    • 0037460275 scopus 로고    scopus 로고
    • Linear Response Functions for Coupled Cluster/Molecular Mechanics Including Polarization Interactions
    • Kongsted, J.; Osted, A.; Mikkelsen, K. V.; Christiansen, O. Linear Response Functions for Coupled Cluster/Molecular Mechanics Including Polarization Interactions J. Chem. Phys. 2003, 118, 1620
    • (2003) J. Chem. Phys. , vol.118 , pp. 1620
    • Kongsted, J.1    Osted, A.2    Mikkelsen, K.V.3    Christiansen, O.4
  • 24
    • 7044237445 scopus 로고    scopus 로고
    • The n → π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study
    • Kongsted, J.; Osted, A.; Pedersen, T. B.; Mikkelsen, K. V.; Christiansen, O. The n → π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study J. Phys. Chem. A 2004, 108, 8624
    • (2004) J. Phys. Chem. A , vol.108 , pp. 8624
    • Kongsted, J.1    Osted, A.2    Pedersen, T.B.3    Mikkelsen, K.V.4    Christiansen, O.5
  • 25
    • 84962450004 scopus 로고    scopus 로고
    • A CC2 Dielectric Continuum Model and a CC2 Molecular Mechanics Model
    • Osted, A.; Kongsted, J.; Mikkelsen, K. V.; Christiansen, O. A CC2 Dielectric Continuum Model and a CC2 Molecular Mechanics Model Mol. Phys. 2003, 101, 2055
    • (2003) Mol. Phys. , vol.101 , pp. 2055
    • Osted, A.1    Kongsted, J.2    Mikkelsen, K.V.3    Christiansen, O.4
  • 26
    • 0000420301 scopus 로고
    • Microscopic Calculations of Solvent Effects on Absorption-Spectra of Conjugated Molecules
    • Luzhkov, V.; Warshel, A. Microscopic Calculations of Solvent Effects on Absorption-Spectra of Conjugated Molecules J. Am. Chem. Soc. 1991, 113, 4491
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 4491
    • Luzhkov, V.1    Warshel, A.2
  • 27
    • 0000357781 scopus 로고
    • Calculations of Chemical Processes in Solutions
    • Warshel, A. Calculations of Chemical Processes in Solutions J. Phys. Chem. 1979, 83, 1640
    • (1979) J. Phys. Chem. , vol.83 , pp. 1640
    • Warshel, A.1
  • 28
    • 0035138053 scopus 로고    scopus 로고
    • The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
    • Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry J. Phys. Chem. A 2001, 105, 293
    • (2001) J. Phys. Chem. A , vol.105 , pp. 293
    • Gordon, M.S.1    Freitag, M.A.2    Bandyopadhyay, P.3    Jensen, J.H.4    Kairys, V.5    Stevens, W.J.6
  • 29
    • 34548786766 scopus 로고    scopus 로고
    • The Effective Fragment Potential: A General Method for Predicting Intermolecular Forces
    • Gordon, M. S.; Slipchenko, L. V.; Li, H.; Jensen, J. H. The Effective Fragment Potential: A General Method for Predicting Intermolecular Forces Annu. Rep. Comput. Chem. 2007, 3, 177
    • (2007) Annu. Rep. Comput. Chem. , vol.3 , pp. 177
    • Gordon, M.S.1    Slipchenko, L.V.2    Li, H.3    Jensen, J.H.4
  • 30
    • 33846588840 scopus 로고    scopus 로고
    • Electrostatic Energy in the Effective Fragment Potential Method: Theory and Application to Benzene Dimer
    • Slipchenko, L. V.; Gordon, M. S. Electrostatic Energy in the Effective Fragment Potential Method: Theory and Application to Benzene Dimer J. Comput. Chem. 2007, 28, 276
    • (2007) J. Comput. Chem. , vol.28 , pp. 276
    • Slipchenko, L.V.1    Gordon, M.S.2
  • 31
    • 46349109795 scopus 로고    scopus 로고
    • Modeling π-π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents
    • Smith, T.; Slipchenko, L. V.; Gordon, M. S. Modeling π-π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents J. Phys. Chem. A 2008, 112, 5286
    • (2008) J. Phys. Chem. A , vol.112 , pp. 5286
    • Smith, T.1    Slipchenko, L.V.2    Gordon, M.S.3
  • 32
    • 63849190874 scopus 로고    scopus 로고
    • Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study
    • Slipchenko, L. V.; Gordon, M. S. Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study J. Phys. Chem. A 2009, 113, 2092
    • (2009) J. Phys. Chem. A , vol.113 , pp. 2092
    • Slipchenko, L.V.1    Gordon, M.S.2
  • 33
    • 68249153515 scopus 로고    scopus 로고
    • Damping Functions in the Effective Fragment Potential Method
    • Slipchenko, L. V.; Gordon, M. S. Damping Functions in the Effective Fragment Potential Method Mol. Phys. 2009, 107, 999
    • (2009) Mol. Phys. , vol.107 , pp. 999
    • Slipchenko, L.V.1    Gordon, M.S.2
  • 34
    • 54949146551 scopus 로고    scopus 로고
    • Solvent Effects on Optical Properties of Molecules: A Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Approach
    • Yoo, S.; Zahariev, F.; Sok, S.; Gordon, M. S. Solvent Effects on Optical Properties of Molecules: A Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Approach J. Chem. Phys. 2008, 129, 144112
    • (2008) J. Chem. Phys. , vol.129 , pp. 144112
    • Yoo, S.1    Zahariev, F.2    Sok, S.3    Gordon, M.S.4
  • 35
    • 77954018077 scopus 로고    scopus 로고
    • Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method
    • Arora, P.; Slipchenko, L. V.; Webb, S. P.; Defusco, A.; Gordon, M. S. Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method J. Phys. Chem. A 2010, 114, 6742
    • (2010) J. Phys. Chem. A , vol.114 , pp. 6742
    • Arora, P.1    Slipchenko, L.V.2    Webb, S.P.3    Defusco, A.4    Gordon, M.S.5
  • 36
    • 0000292215 scopus 로고    scopus 로고
    • Solvation and the Excited States of Formamide
    • Krauss, M.; Webb, S. P. Solvation and the Excited States of Formamide J. Chem. Phys. 1997, 107, 5771
    • (1997) J. Chem. Phys. , vol.107 , pp. 5771
    • Krauss, M.1    Webb, S.P.2
  • 37
    • 84961982200 scopus 로고    scopus 로고
    • Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization
    • Slipchenko, L. V. Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization J. Phys. Chem. A 2010, 114, 8824
    • (2010) J. Phys. Chem. A , vol.114 , pp. 8824
    • Slipchenko, L.V.1
  • 38
    • 79851480219 scopus 로고    scopus 로고
    • Solvent Effects on the Electronic Transitions of p -Nitroaniline: A QM/EFP Study
    • Kosenkov, D.; Slipchenko, L. V. Solvent Effects on the Electronic Transitions of p -Nitroaniline: A QM/EFP Study J. Phys. Chem. A 2011, 115, 392-401
    • (2011) J. Phys. Chem. A , vol.115 , pp. 392-401
    • Kosenkov, D.1    Slipchenko, L.V.2
  • 39
    • 78649830841 scopus 로고    scopus 로고
    • Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
    • Ghosh, D.; Kosenkov, D.; Vanovschi, V.; Williams, C.; Herbert, J. M.; Schmidt, M. W.; Gordon, M. S.; Slipchenko, L. V.; Krylov, A. I. Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers J. Phys. Chem. A 2010, 114, 12739-12754
    • (2010) J. Phys. Chem. A , vol.114 , pp. 12739-12754
    • Ghosh, D.1    Kosenkov, D.2    Vanovschi, V.3    Williams, C.4    Herbert, J.M.5    Schmidt, M.W.6    Gordon, M.S.7    Slipchenko, L.V.8    Krylov, A.I.9
  • 40
    • 77949266021 scopus 로고    scopus 로고
    • Exchange Repulsion between Effective Fragment Potentials and Ab Initio Molecules
    • Kemp, D. D.; Rintelman, J.; Gordon, M. S.; Jensen, J. H. Exchange Repulsion between Effective Fragment Potentials and Ab Initio Molecules Theor. Chem. Acc. 2010, 125, 481
    • (2010) Theor. Chem. Acc. , vol.125 , pp. 481
    • Kemp, D.D.1    Rintelman, J.2    Gordon, M.S.3    Jensen, J.H.4
  • 41
  • 43
    • 84987143376 scopus 로고
    • Linear Response, Coupled-Cluster Theory for Excitation-Energy
    • Sekino, H.; Bartlett, R. J. Linear Response, Coupled-Cluster Theory for Excitation-Energy Int. J. Quantum Chem. 1984, S18, 255
    • (1984) Int. J. Quantum Chem. , vol.18 , pp. 255
    • Sekino, H.1    Bartlett, R.J.2
  • 44
    • 36448999950 scopus 로고
    • The Equation of Motion Coupled-Cluster Method. A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition Probabilities, and Excited State Properties
    • Stanton, J. F.; Bartlett, R. J. The Equation of Motion Coupled-Cluster Method. A Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition Probabilities, and Excited State Properties J. Chem. Phys. 1993, 98, 7029
    • (1993) J. Chem. Phys. , vol.98 , pp. 7029
    • Stanton, J.F.1    Bartlett, R.J.2
  • 45
    • 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
    • DOI 10.1146/annurev.physchem.59.032607.093602
    • 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 (Pubitemid 351703394)
    • (2008) Annual Review of Physical Chemistry , vol.59 , pp. 433-462
    • Krylov, A.I.1
  • 46
    • 79951522167 scopus 로고    scopus 로고
    • Implementation of the Analytic Energy Gradient for the Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Method: Application to Excited-State Molecular Dynamics Simulations
    • Minezawa, N.; De Silva, N.; Zahariev, F.; Gordon, M. S. Implementation of the Analytic Energy Gradient for the Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Method: Application to Excited-State Molecular Dynamics Simulations J. Chem. Phys. 2011, 134, 054111
    • (2011) J. Chem. Phys. , vol.134 , pp. 054111
    • Minezawa, N.1    De Silva, N.2    Zahariev, F.3    Gordon, M.S.4
  • 47
    • 80052309967 scopus 로고    scopus 로고
    • Solvent-Induced Shift of the Lowest Singlet p-p* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1Method
    • 10.1021/jp2045564
    • Sok, S.; Willow, S. Y.; Zahariev, F.; Gordon, M. S. Solvent-Induced Shift of the Lowest Singlet p-p* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1Method J. Phys. Chem. A 2011, 10.1021/jp2045564
    • (2011) J. Phys. Chem. A
    • Sok, S.1    Willow, S.Y.2    Zahariev, F.3    Gordon, M.S.4
  • 48
    • 0000621233 scopus 로고    scopus 로고
    • Size-consistent wave functions for bond-breaking: The equation-of-motion spin-flip model
    • DOI 10.1016/S0009-2614(01)00287-1, PII S0009261401002871
    • Krylov, A. I. Size-Consistent Wave Functions for Bond-Breaking: The Equation-of-Motion Spin-Flip Model Chem. Phys. Lett. 2001, 338, 375-384 (Pubitemid 33630745)
    • (2001) Chemical Physics Letters , vol.338 , Issue.4-6 , pp. 375-384
    • Krylov, A.I.1
  • 49
    • 0942299406 scopus 로고    scopus 로고
    • Equation-of-Motion Spin-Flip Coupled-Cluster Model with Single and Double Substitutions: Theory and Application to Cyclobutadiene
    • Levchenko, S. V.; Krylov, A. I. Equation-of-Motion Spin-Flip Coupled-Cluster Model with Single and Double Substitutions: Theory and Application to Cyclobutadiene J. Chem. Phys. 2004, 120, 175-185
    • (2004) J. Chem. Phys. , vol.120 , pp. 175-185
    • Levchenko, S.V.1    Krylov, A.I.2
  • 50
    • 33644973569 scopus 로고    scopus 로고
    • Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals
    • Krylov, A. I. Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, And Triradicals Acc. Chem. Res. 2006, 39, 83-91
    • (2006) Acc. Chem. Res. , vol.39 , pp. 83-91
    • Krylov, A.I.1
  • 51
    • 0040344696 scopus 로고
    • A Note on the Direct Calculation of Excitation Energies by Quasi-degenerate MBPT and Coupled-Cluster Theory
    • Sinha, D.; Mukhopadhyay, S.; Mukherjee, D. A Note on the Direct Calculation of Excitation Energies by Quasi-degenerate MBPT and Coupled-Cluster Theory Chem. Phys. Lett. 1986, 129, 369-374
    • (1986) Chem. Phys. Lett. , vol.129 , pp. 369-374
    • Sinha, D.1    Mukhopadhyay, S.2    Mukherjee, D.3
  • 52
    • 36448999561 scopus 로고
    • Analytic Energy Derivatives for Ionized States Described by the Equation-of-Motion Coupled-Cluster Method
    • Stanton, J. F.; Gauss, J. Analytic Energy Derivatives for Ionized States Described by the Equation-of-Motion Coupled-Cluster Method J. Chem. Phys. 1994, 101, 8938-8944
    • (1994) J. Chem. Phys. , vol.101 , pp. 8938-8944
    • Stanton, J.F.1    Gauss, J.2
  • 53
    • 0000769983 scopus 로고    scopus 로고
    • A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
    • Stanton, J. F.; Gauss, J. A Simple Scheme for the Direct Calculation of Ionization Potentials with Coupled-Cluster Theory That Exploits Established Excitation Energy Methods J. Chem. Phys. 1999, 111, 8785-8788 (Pubitemid 129579734)
    • (1999) Journal of Chemical Physics , vol.111 , Issue.19 , pp. 8785-8788
    • Stanton, J.F.1    Gauss, J.2
  • 54
    • 36049042222 scopus 로고    scopus 로고
    • Benchmark Full Configuration Interaction and Equation-of-Motion Coupled-Cluster Model with Single and Double Substitutions for Ionized Systems Results for Prototypical Charge Transfer Systems: Noncovalent Ionized Dimers
    • Pieniazek, P. A.; Arnstein, S. A.; Bradforth, S. E.; Krylov, A. I.; Sherrill, C. D. Benchmark Full Configuration Interaction and Equation-of-Motion Coupled-Cluster Model with Single and Double Substitutions for Ionized Systems Results for Prototypical Charge Transfer Systems: Noncovalent Ionized Dimers J. Chem. Phys. 2007, 127, 164110
    • (2007) J. Chem. Phys. , vol.127 , pp. 164110
    • Pieniazek, P.A.1    Arnstein, S.A.2    Bradforth, S.E.3    Krylov, A.I.4    Sherrill, C.D.5
  • 55
    • 0000835501 scopus 로고
    • Equation-of-Motion Coupled-Cluster Method for Electron-Attachment
    • Nooijen, M.; Bartlett, R. J. Equation-of-Motion Coupled-Cluster Method for Electron-Attachment J. Chem. Phys. 1995, 102, 3629-3647
    • (1995) J. Chem. Phys. , vol.102 , pp. 3629-3647
    • Nooijen, M.1    Bartlett, R.J.2
  • 56
    • 79959562988 scopus 로고    scopus 로고
    • The effect of Solvation on Vertical Ionization Energy of Thymine: From Microhydration to Bulk
    • Ghosh, D.; Isayev, O.; Slipchenko, L. V.; Krylov, A. I. The effect of Solvation on Vertical Ionization Energy of Thymine: From Microhydration to Bulk J. Phys. Chem. A 2011, 115, 6028
    • (2011) J. Phys. Chem. A , vol.115 , pp. 6028
    • Ghosh, D.1    Isayev, O.2    Slipchenko, L.V.3    Krylov, A.I.4
  • 57
    • 54949146551 scopus 로고    scopus 로고
    • Solvent Effects on Optical Properties of Molecules: A Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Approach
    • Yoo, S.; Zahariev, F.; Sok, S.; Gordon, M. S. Solvent Effects on Optical Properties of Molecules: A Combined Time-Dependent Density Functional Theory/Effective Fragment Potential Approach J. Chem. Phys. 2008, 129, 144112
    • (2008) J. Chem. Phys. , vol.129 , pp. 144112
    • Yoo, S.1    Zahariev, F.2    Sok, S.3    Gordon, M.S.4
  • 58
    • 4243553426 scopus 로고
    • Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
    • Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 59
    • 0345491105 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 1988, 37, 785
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 61
    • 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
  • 62
    • 0038107499 scopus 로고    scopus 로고
    • Photophysical Properties of Coumarin-120: Unusual Behavior in Nonpolar Solvents
    • Pal, H.; Nad, S.; Kumbhakar, M. Photophysical Properties of Coumarin-120: Unusual Behavior in Nonpolar Solvents J. Chem. Phys. 2003, 119, 443
    • (2003) J. Chem. Phys. , vol.119 , pp. 443
    • Pal, H.1    Nad, S.2    Kumbhakar, M.3
  • 63
    • 33847751922 scopus 로고    scopus 로고
    • Effects of Solvation on One- and Two-Photon Spectra of Coumarin Derivatives: A Time-Dependent Density Functional Theory Study
    • Nguyen, K. A.; Day, P. N.; Pachter, R. Effects of Solvation on One- And Two-Photon Spectra of Coumarin Derivatives: A Time-Dependent Density Functional Theory Study J. Chem. Phys. 2007, 126, 094303
    • (2007) J. Chem. Phys. , vol.126 , pp. 094303
    • Nguyen, K.A.1    Day, P.N.2    Pachter, R.3
  • 64
    • 0037058081 scopus 로고    scopus 로고
    • Theoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120
    • Cave, R. J.; Burke, K.; Castner, E. W. Theoretical Investigation of the Ground and Excited States of Coumarin 151 and Coumarin 120 J. Phys. Chem. 2002, A 106, 9294
    • (2002) J. Phys. Chem. , vol.106 , pp. 9294
    • Cave, R.J.1    Burke, K.2    Castner, E.W.3
  • 65
  • 67
    • 7444270887 scopus 로고    scopus 로고
    • Solvent Effects on Electronic Transitions of Highly Dipolar Dyes: A Comparison of Three Approaches
    • Moog, R. S.; Kim, D. D.; Oberle, J. J.; Ostrowski, S. G. Solvent Effects on Electronic Transitions of Highly Dipolar Dyes: A Comparison of Three Approaches J. Phys. Chem. A 2004, 108, 9294
    • (2004) J. Phys. Chem. A , vol.108 , pp. 9294
    • Moog, R.S.1    Kim, D.D.2    Oberle, J.J.3    Ostrowski, S.G.4
  • 68
    • 33644746615 scopus 로고    scopus 로고
    • Hydrogen Bonding Properties of Coumarin 151, 500, and 35: The Effect of Substitution at the 7-Amino Position
    • Das, K.; Jain, B.; Patel, H. S. Hydrogen Bonding Properties of Coumarin 151, 500, and 35: The Effect of Substitution at the 7-Amino Position J. Phys. Chem. A 2006, 110, 1698
    • (2006) J. Phys. Chem. A , vol.110 , pp. 1698
    • Das, K.1    Jain, B.2    Patel, H.S.3
  • 69
    • 49649105486 scopus 로고    scopus 로고
    • Influence of Solvent Polarity and Hydrogen Bonding on the Electronic Transition of Coumarin 120: A TDDFT Study
    • Zhao, W.; Pan, L.; Bian, W.; Wang, J. Influence of Solvent Polarity and Hydrogen Bonding on the Electronic Transition of Coumarin 120: A TDDFT Study ChemPhysChem 2008, 9, 1593
    • (2008) ChemPhysChem , vol.9 , pp. 1593
    • Zhao, W.1    Pan, L.2    Bian, W.3    Wang, J.4
  • 70
    • 84885102778 scopus 로고    scopus 로고
    • Advances in Electronic Structure Theory: GAMESS a Decade Later
    • In; Dykstra, C. E. Frenking, G. Kim, K. S. Scuseria, G. E. Elsevier: Amsterdam, The Netherlands, Chapter 41
    • Gordon, M. S.; Schmidt, M. W. " Advances in Electronic Structure Theory: GAMESS a Decade Later. In Theory and Applications of Computational Chemistry: the First Forty Years; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, The Netherlands, 2005; Chapter 41, pp 1167-1189.
    • (2005) Theory and Applications of Computational Chemistry: The First Forty Years , pp. 1167-1189
    • Gordon, M.S.1    Schmidt, M.W.2
  • 72
    • 0001181433 scopus 로고
    • Hydrogen-Bonding Effect on the Photophysical Properties of 7-Aminocoumarin Derivatives
    • Arbeloa, T. L.; Arbeloa, F. L.; Tapia, M. J.; Arbeloa, I. L. Hydrogen-Bonding Effect on the Photophysical Properties of 7-Aminocoumarin Derivatives J. Phys. Chem. 1993, 97, 4704-4707
    • (1993) J. Phys. Chem. , vol.97 , pp. 4704-4707
    • Arbeloa, T.L.1    Arbeloa, F.L.2    Tapia, M.J.3    Arbeloa, I.L.4
  • 73
    • 4143095330 scopus 로고
    • Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions
    • Kendall, R. A.; Dunning, T. H.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796
    • (1992) J. Chem. Phys. , vol.96 , pp. 6796
    • Kendall, R.A.1    Dunning, T.H.2    Harrison, R.J.3
  • 74
    • 33746614482 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen
    • Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, T.H.1
  • 75
    • 0012753616 scopus 로고
    • A Comparison of Single Reference Methods for Characterizing Stationary Points of Excited State Potential Energy Surfaces
    • Stanton, J. F.; Gauss, J.; Ishikawa, N.; Head-Gordon, M. A Comparison of Single Reference Methods for Characterizing Stationary Points of Excited State Potential Energy Surfaces J. Chem. Phys. 1995, 103, 4160
    • (1995) J. Chem. Phys. , vol.103 , pp. 4160
    • Stanton, J.F.1    Gauss, J.2    Ishikawa, N.3    Head-Gordon, M.4
  • 78
    • 84962463282 scopus 로고    scopus 로고
    • Spectral Shift of the n → π* Transition for Acetone and Formic Acid with an Explicit Solvent Model
    • Li, Y.-K.; Zhu, Q.; Li, X.-Y.; Fu, K.-X.; Wang, X.-J.; Cheng, X.-M. Spectral Shift of the n → π* Transition for Acetone and Formic Acid with an Explicit Solvent Model J. Phys. Chem. A 2011, 115, 232
    • (2011) J. Phys. Chem. A , vol.115 , pp. 232
    • Li, Y.-K.1    Zhu, Q.2    Li, X.-Y.3    Fu, K.-X.4    Wang, X.-J.5    Cheng, X.-M.6
  • 79
    • 84962376248 scopus 로고    scopus 로고
    • Fragmentation Method: A Route to Accurate Calculations on Large Systems
    • Submitted.
    • Gordon, M. S.; Fedorov, D. G.; Pruitt, S. R.; Slipchenko, L. V. Fragmentation Method: A Route to Accurate Calculations on Large Systems. Chem. Rev. Submitted.
    • Chem. Rev.
    • Gordon, M.S.1    Fedorov, D.G.2    Pruitt, S.R.3    Slipchenko, L.V.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.