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Volumn 10, Issue 1, 2014, Pages 346-363

A robust and effective time-independent route to the calculation of resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects

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EID: 84892578526     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct400932e     Document Type: Article
Times cited : (72)

References (133)
  • 1
    • 36849092390 scopus 로고    scopus 로고
    • Achievements in resonance Raman spectroscopy. Review of a technique with a distinct analytical chemistry potential
    • Efremov, E. V.; Ariese, F.; Gooijer, C. Achievements in resonance Raman spectroscopy. Review of a technique with a distinct analytical chemistry potential Anal. Chim. Acta 2008, 606, 119-134
    • (2008) Anal. Chim. Acta , vol.606 , pp. 119-134
    • Efremov, E.V.1    Ariese, F.2    Gooijer, C.3
  • 2
    • 77956226523 scopus 로고    scopus 로고
    • Understanding excited-state structure in metal polypyridyl complexes using resonance Raman excitation profiles, time-resolved resonance Raman spectroscopy and density functional theory
    • Horvath, R.; Gordon, K. C. Understanding excited-state structure in metal polypyridyl complexes using resonance Raman excitation profiles, time-resolved resonance Raman spectroscopy and density functional theory Coord. Chem. Lett. 2010, 254, 2505-2518
    • (2010) Coord. Chem. Lett. , vol.254 , pp. 2505-2518
    • Horvath, R.1    Gordon, K.C.2
  • 3
    • 82955169656 scopus 로고    scopus 로고
    • The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach
    • Boereboom, L. M.; van Hemert, M. C.; Neugebauer, J. The Resonance Raman Spectra of Spheroidene Revisited with a First-Principles Approach ChemPhysChem 2011, 12, 3157-3169
    • (2011) ChemPhysChem , vol.12 , pp. 3157-3169
    • Boereboom, L.M.1    Van Hemert, M.C.2    Neugebauer, J.3
  • 4
    • 79951920323 scopus 로고    scopus 로고
    • Elucidating Peptide and Protein Structure and Dynamics: UV Resonance Raman Spectroscopy
    • Oladepo, S. A.; Xiong, K.; Hong, Z.; Asher, S. A. Elucidating Peptide and Protein Structure and Dynamics: UV Resonance Raman Spectroscopy J. Phys. Chem. Lett. 2011, 2, 334-344
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 334-344
    • Oladepo, S.A.1    Xiong, K.2    Hong, Z.3    Asher, S.A.4
  • 5
    • 84861022629 scopus 로고    scopus 로고
    • UV Resonance Raman Investigations of Peptide and Protein Structure and Dynamics
    • Oladepo, S. A.; Xiong, K.; Hong, Z.; Asher, S. A.; Handen, J.; Lednev, I. K. UV Resonance Raman Investigations of Peptide and Protein Structure and Dynamics Chem. Rev. 2012, 112, 2604-2628
    • (2012) Chem. Rev. , vol.112 , pp. 2604-2628
    • Oladepo, S.A.1    Xiong, K.2    Hong, Z.3    Asher, S.A.4    Handen, J.5    Lednev, I.K.6
  • 6
    • 57449116373 scopus 로고    scopus 로고
    • Resonance Raman and Resonance hyper-Raman Intensities: Structure and Dynamics of Molecular Excited States in Solution
    • Kelley, A. M. Resonance Raman and Resonance hyper-Raman Intensities: Structure and Dynamics of Molecular Excited States in Solution J. Phys. Chem. A 2008, 112, 11975-11991
    • (2008) J. Phys. Chem. A , vol.112 , pp. 11975-11991
    • Kelley, A.M.1
  • 7
    • 0001412589 scopus 로고    scopus 로고
    • Calculations of resonance Raman spectra of conjugated molecules
    • Warshel, A.; Dauber, P. Calculations of resonance Raman spectra of conjugated molecules J. Chem. Phys. 1997, 66, 5477-5488
    • (1997) J. Chem. Phys. , vol.66 , pp. 5477-5488
    • Warshel, A.1    Dauber, P.2
  • 8
    • 84962415047 scopus 로고    scopus 로고
    • Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects
    • Santoro, F.; Cappelli, C.; Barone, V. Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects J. Chem. Theory Comput. 2011, 7, 1824-1839
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 1824-1839
    • Santoro, F.1    Cappelli, C.2    Barone, V.3
  • 9
    • 84961986887 scopus 로고    scopus 로고
    • Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
    • Barone, V.; Baiardi, A.; Biczysko, M.; Bloino, J.; Cappelli, C.; Lipparini, F. Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments Phys. Chem. Chem. Phys. 2012, 14, 12404-12422
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 12404-12422
    • Barone, V.1    Baiardi, A.2    Biczysko, M.3    Bloino, J.4    Cappelli, C.5    Lipparini, F.6
  • 11
    • 84947409198 scopus 로고
    • Theory of natural Raman Optical Activity Part I. Complete circular polarization formalism
    • Hecht, L.; Nafie, L. A. Theory of natural Raman Optical Activity Part I. Complete circular polarization formalism Mol. Phys. 1991, 72, 441-469
    • (1991) Mol. Phys. , vol.72 , pp. 441-469
    • Hecht, L.1    Nafie, L.A.2
  • 13
    • 0000088041 scopus 로고
    • Marx, E. Akademische Verlagsgesellshaft: Leipzig, Germany
    • Placzek, G. In Handbuch der Radiologie VI; Marx, E., Ed.; Akademische Verlagsgesellshaft: Leipzig, Germany, 1934; Vol. 2, pp 209-374.
    • (1934) Handbuch der Radiologie VI , vol.2 , pp. 209-374
    • Placzek, G.1
  • 14
    • 60649099657 scopus 로고
    • On the Theory of Raman Intensities
    • Albrecht, A. C. On the Theory of Raman Intensities J. Chem. Phys. 1961, 34, 1476-1484
    • (1961) J. Chem. Phys. , vol.34 , pp. 1476-1484
    • Albrecht, A.C.1
  • 15
    • 33646046740 scopus 로고
    • Time-dependent theory of Raman scattering
    • Lee, S.-Y.; Heller, E. J. Time-dependent theory of Raman scattering J. Chem. Phys. 1979, 71, 4777-4788
    • (1979) J. Chem. Phys. , vol.71 , pp. 4777-4788
    • Lee, S.-Y.1    Heller, E.J.2
  • 16
    • 0001293858 scopus 로고
    • Polyatomic Raman Scattering for General Harmonic Potentials
    • Tannor, D. J.; Heller, E. J. Polyatomic Raman Scattering for General Harmonic Potentials J. Chem. Phys. 1982, 77, 202-218
    • (1982) J. Chem. Phys. , vol.77 , pp. 202-218
    • Tannor, D.J.1    Heller, E.J.2
  • 17
    • 33646161359 scopus 로고
    • Eigenstate-free, Green function, calculation of molecular absorption and fluorescence line shapes
    • Yan, Y. J.; Mukamel, S. Eigenstate-free, Green function, calculation of molecular absorption and fluorescence line shapes J. Chem. Phys. 1986, 85, 5908-5922
    • (1986) J. Chem. Phys. , vol.85 , pp. 5908-5922
    • Yan, Y.J.1    Mukamel, S.2
  • 18
    • 36749120606 scopus 로고
    • Ultraviolet resonance Raman excitation profiles of pyrimidine nucleotides
    • Blazej, D. C.; Peticolas, W. L. Ultraviolet resonance Raman excitation profiles of pyrimidine nucleotides J. Chem. Phys. 1980, 72, 3134-3142
    • (1980) J. Chem. Phys. , vol.72 , pp. 3134-3142
    • Blazej, D.C.1    Peticolas, W.L.2
  • 19
    • 84986470328 scopus 로고
    • Ab Initio Calculations of the Ultraviolet Resonance Raman Spectra of Uracil
    • Peticolas, W. L.; Rush, T., III. Ab Initio Calculations of the Ultraviolet Resonance Raman Spectra of Uracil J. Comput. Chem. 1995, 16, 1261-1260
    • (1995) J. Comput. Chem. , vol.16 , pp. 1261-1260
    • Peticolas, W.L.1    Iii., R.T.2
  • 20
    • 3142774933 scopus 로고    scopus 로고
    • Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory
    • Neugebauer, J.; Hess, B. A. Resonance Raman spectra of uracil based on Kramers-Kronig relations using time-dependent density functional calculations and multireference perturbation theory J. Chem. Phys. 2004, 120, 11564-11477
    • (2004) J. Chem. Phys. , vol.120 , pp. 11564-11477
    • Neugebauer, J.1    Hess, B.A.2
  • 21
    • 36049044742 scopus 로고    scopus 로고
    • Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents
    • Guthmuller, J.; Champagne, B. Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents J. Chem. Phys. 2007, 127, 164507
    • (2007) J. Chem. Phys. , vol.127 , pp. 164507
    • Guthmuller, J.1    Champagne, B.2
  • 22
    • 78149274607 scopus 로고    scopus 로고
    • Simulation of the resonance Raman intensities of a ruthenium-palladium photocatalyst by time dependent density functional theory
    • Guthmuller, J.; Gonzalez, L. Simulation of the resonance Raman intensities of a ruthenium-palladium photocatalyst by time dependent density functional theory Phys. Chem. Chem. Phys. 2010, 12, 14812-14821
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 14812-14821
    • Guthmuller, J.1    Gonzalez, L.2
  • 23
    • 36048945644 scopus 로고    scopus 로고
    • Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy
    • Petrenko, T.; Neese, F. Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy J. Chem. Phys. 2007, 127, 164319
    • (2007) J. Chem. Phys. , vol.127 , pp. 164319
    • Petrenko, T.1    Neese, F.2
  • 24
    • 84871974066 scopus 로고    scopus 로고
    • Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model
    • Petrenko, T.; Neese, F. Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model J. Chem. Phys. 2012, 137, 234107
    • (2012) J. Chem. Phys. , vol.137 , pp. 234107
    • Petrenko, T.1    Neese, F.2
  • 25
    • 0034902329 scopus 로고    scopus 로고
    • Ab initio computation of the UV resonance Raman intensity pattern of aqueous imidazole
    • Jarzecki, A. A.; Spiro, T. G. Ab initio computation of the UV resonance Raman intensity pattern of aqueous imidazole J. Raman Spectrosc. 2001, 32, 599-605
    • (2001) J. Raman Spectrosc. , vol.32 , pp. 599-605
    • Jarzecki, A.A.1    Spiro, T.G.2
  • 26
    • 84962427842 scopus 로고    scopus 로고
    • A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase
    • Mennucci, B.; Cappelli, C.; Cammi, R.; Tomasi, J. A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase Theor. Chem. Acc. 2007, 117, 1029-1039
    • (2007) Theor. Chem. Acc. , vol.117 , pp. 1029-1039
    • Mennucci, B.1    Cappelli, C.2    Cammi, R.3    Tomasi, J.4
  • 27
    • 79954497872 scopus 로고    scopus 로고
    • Assessment of TD-DFT and CC2 Methods for the Calculation of Resonance Raman Intensities: Application to o-Nitrophenol
    • Guthmuller, J. Assessment of TD-DFT and CC2 Methods for the Calculation of Resonance Raman Intensities: Application to o-Nitrophenol J. Chem. Theory Comput. 2011, 7, 1082-1089
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 1082-1089
    • Guthmuller, J.1
  • 28
    • 84872142542 scopus 로고    scopus 로고
    • An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor-Acceptor Dye Assisted by Resonance Raman Spectroscopy
    • Kupfer, S.; Guthmuller, J.; Gonzàlez, L. An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor-Acceptor Dye Assisted by Resonance Raman Spectroscopy J. Chem. Theory Comput. 2013, 9, 543-554
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 543-554
    • Kupfer, S.1    Guthmuller, J.2    Gonzàlez, L.3
  • 29
    • 20544466926 scopus 로고    scopus 로고
    • Finite lifetime effects on the polarizability within time-dependent density-functional theory
    • Jensen, L.; Autschbach, J.; Schatz, G. C. Finite lifetime effects on the polarizability within time-dependent density-functional theory J. Chem. Phys. 2005, 122, 224115
    • (2005) J. Chem. Phys. , vol.122 , pp. 224115
    • Jensen, L.1    Autschbach, J.2    Schatz, G.C.3
  • 30
    • 27644564718 scopus 로고    scopus 로고
    • Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives
    • Jensen, L.; Zhao, L. L.; Autschbach, J.; Schatz, G. C. Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives J. Chem. Phys. 2005, 123, 174110
    • (2005) J. Chem. Phys. , vol.123 , pp. 174110
    • Jensen, L.1    Zhao, L.L.2    Autschbach, J.3    Schatz, G.C.4
  • 31
    • 27744543457 scopus 로고    scopus 로고
    • Nonlinear response theory with relaxation: The first-order hyperpolarizability
    • Norman, P.; Bishop, D. M.; Jensen, H. J. A.; Oddershede, J. Nonlinear response theory with relaxation: The first-order hyperpolarizability J. Chem. Phys. 2005, 123, 194103
    • (2005) J. Chem. Phys. , vol.123 , pp. 194103
    • Norman, P.1    Bishop, D.M.2    Jensen, H.J.A.3    Oddershede, J.4
  • 33
    • 66749093003 scopus 로고    scopus 로고
    • Time-dependent density functional theory for resonant properties: Resonance enhanced Raman scattering from the complex electric-dipole polarizability
    • Ågren, A. M. H.; Norman, P. Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability Phys. Chem. Chem. Phys. 2009, 11, 4539-4548
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 4539-4548
    • Ågren, A.M.H.1    Norman, P.2
  • 34
    • 84873573668 scopus 로고    scopus 로고
    • Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory
    • Latorre, M. T. F.; Marquetand, P. Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory J. Chem. Phys. 2013, 138, 044101
    • (2013) J. Chem. Phys. , vol.138 , pp. 044101
    • Latorre, M.T.F.1    Marquetand, P.2
  • 35
    • 77950231691 scopus 로고    scopus 로고
    • Calculation of Absolute Resonance Raman Intensities: Vibronic Theory vs Short-Time Approximation
    • Kane, K. A.; Jensen, L. Calculation of Absolute Resonance Raman Intensities: Vibronic Theory vs Short-Time Approximation J. Phys. Chem. C 2010, 114, 5540-5546
    • (2010) J. Phys. Chem. C , vol.114 , pp. 5540-5546
    • Kane, K.A.1    Jensen, L.2
  • 36
    • 84864770665 scopus 로고    scopus 로고
    • Resonance Raman Spectra of TNT and RDX Using Vibronic Theory, Excited-State Gradient, and Complex Polarizability Approximations
    • Al-Saidi, W. A.; Asher, S. A.; Norman, P. Resonance Raman Spectra of TNT and RDX Using Vibronic Theory, Excited-State Gradient, and Complex Polarizability Approximations J. Phys. Chem. A 2012, 116, 7862-7872
    • (2012) J. Phys. Chem. A , vol.116 , pp. 7862-7872
    • Al-Saidi, W.A.1    Asher, S.A.2    Norman, P.3
  • 37
    • 0001643596 scopus 로고
    • The Franck-Condon principle for polyatomic molecules
    • Lucas, N. J. D. The Franck-Condon principle for polyatomic molecules J. Phys. B: At. Mol. Phys. 1973, 6, 155-163
    • (1973) J. Phys. B: At. Mol. Phys. , vol.6 , pp. 155-163
    • Lucas, N.J.D.1
  • 39
    • 84869073844 scopus 로고    scopus 로고
    • Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg-Teller Effects: Formalism and Its Realistic Applications
    • Ma, H.; Liu, J.; Liang, W. Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg-Teller Effects: Formalism and Its Realistic Applications J. Chem. Theory Comput. 2012, 8, 4474-4482
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 4474-4482
    • Ma, H.1    Liu, J.2    Liang, W.3
  • 40
    • 84871221991 scopus 로고    scopus 로고
    • Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective: Application to β-carotene
    • Banerjee, S.; Kröner, D.; Saalfrank, P. Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective: Application to β-carotene J. Chem. Phys. 2012, 137, 22A534
    • (2012) J. Chem. Phys. , vol.137
    • Banerjee, S.1    Kröner, D.2    Saalfrank, P.3
  • 41
    • 84889010028 scopus 로고    scopus 로고
    • Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids: A study based on time-dependent correlation functions
    • Banerjee, S.; Saalfrank, P. Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids: a study based on time-dependent correlation functions Phys. Chem. Chem. Phys. 2014, 16, 144-158
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 144-158
    • Banerjee, S.1    Saalfrank, P.2
  • 48
    • 65249116973 scopus 로고    scopus 로고
    • Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
    • Barone, V.; Bloino, J.; Biczysko, M.; Santoro, F. Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems J. Chem. Theory Comput. 2009, 5, 540-554
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 540-554
    • Barone, V.1    Bloino, J.2    Biczysko, M.3    Santoro, F.4
  • 49
    • 77951142704 scopus 로고    scopus 로고
    • General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
    • Bloino, J.; Biczysko, M.; Santoro, F.; Barone, V. General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra J. Chem. Theory Comput. 2010, 6, 1256-1274
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 1256-1274
    • Bloino, J.1    Biczysko, M.2    Santoro, F.3    Barone, V.4
  • 50
    • 33847615576 scopus 로고    scopus 로고
    • Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
    • Santoro, F.; Improta, R.; Lami, A.; Bloino, J.; Barone, V. Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution J. Chem. Phys. 2007, 126, 084509
    • (2007) J. Chem. Phys. , vol.126 , pp. 084509
    • Santoro, F.1    Improta, R.2    Lami, A.3    Bloino, J.4    Barone, V.5
  • 51
    • 45449093077 scopus 로고    scopus 로고
    • Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study
    • Santoro, F.; Lami, A.; Improta, R.; Bloino, J.; Barone, V. Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study J. Chem. Phys. 2008, 128, 224311
    • (2008) J. Chem. Phys. , vol.128 , pp. 224311
    • Santoro, F.1    Lami, A.2    Improta, R.3    Bloino, J.4    Barone, V.5
  • 52
    • 37549037502 scopus 로고    scopus 로고
    • Vibronic transitions in large molecular systems: Rigorous prescreening conditions for Franck-Condon factors
    • Jankowiak, H. C.; Stuber, J. L.; Berger, R. Vibronic transitions in large molecular systems: Rigorous prescreening conditions for Franck-Condon factors J. Chem. Phys. 2007, 127, 234101
    • (2007) J. Chem. Phys. , vol.127 , pp. 234101
    • Jankowiak, H.C.1    Stuber, J.L.2    Berger, R.3
  • 53
    • 79960154409 scopus 로고    scopus 로고
    • Application of time-independent cumulant expansion to calculation of Franck-Condon profiles for large molecular systems
    • Huh, J.; Berger, R. Application of time-independent cumulant expansion to calculation of Franck-Condon profiles for large molecular systems Faraday Discuss. 2011, 150, 363-373
    • (2011) Faraday Discuss. , vol.150 , pp. 363-373
    • Huh, J.1    Berger, R.2
  • 54
    • 84867940337 scopus 로고    scopus 로고
    • Coherent state-based generating function approach for FranckCondon transitions and beyond
    • Huh, J.; Berger, R. Coherent state-based generating function approach for FranckCondon transitions and beyond J. Phys.: Conf. Ser. 2012, 380, 012019
    • (2012) J. Phys.: Conf. Ser. , vol.380 , pp. 012019
    • Huh, J.1    Berger, R.2
  • 55
    • 84859527557 scopus 로고    scopus 로고
    • A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies
    • Bloino, J.; Barone, V. A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies J. Chem. Phys. 2012, 136, 124108
    • (2012) J. Chem. Phys. , vol.136 , pp. 124108
    • Bloino, J.1    Barone, V.2
  • 56
    • 84961978248 scopus 로고    scopus 로고
    • On the Calculation of Vibrational Frequencies for Molecules in Solution beyond the Harmonic Approximation
    • Cappelli, C.; Monti, S.; Scalmani, G.; Barone, V. On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation J. Chem. Theory Comput. 2010, 6, 1660-1669
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 1660-1669
    • Cappelli, C.1    Monti, S.2    Scalmani, G.3    Barone, V.4
  • 57
    • 84962440564 scopus 로고    scopus 로고
    • Towards Ab-Initio Anharmonic Vibrational circular dichroism spectra in the condensed phase
    • Cappelli, C.; Bloino, J.; Lipparini, F.; Barone, V. Towards Ab-Initio Anharmonic Vibrational circular dichroism spectra in the condensed phase J. Phys. Chem. Lett. 2012, 3, 1766-1773
    • (2012) J. Phys. Chem. Lett. , vol.3 , pp. 1766-1773
    • Cappelli, C.1    Bloino, J.2    Lipparini, F.3    Barone, V.4
  • 58
    • 31844436100 scopus 로고    scopus 로고
    • Simple(r) algebraic equation for transition moments of fundamental transitions in vibrational second-order perturbation theory
    • Vázquez, J.; Stanton, J. F. Simple(r) algebraic equation for transition moments of fundamental transitions in vibrational second-order perturbation theory Mol. Phys. 2006, 104, 377-388
    • (2006) Mol. Phys. , vol.104 , pp. 377-388
    • Vázquez, J.1    Stanton, J.F.2
  • 59
    • 0000212831 scopus 로고
    • Ab initio calculations of anharmonic vibrational transition intensities of trans-2,3-dideuteriooxirane
    • Bludský, O.; Bak, K. L.; Jørgensen, P.; Špirko, V. Ab initio calculations of anharmonic vibrational transition intensities of trans-2,3-dideuteriooxirane J. Chem. Phys. 1995, 103, 10110
    • (1995) J. Chem. Phys. , vol.103 , pp. 10110
    • Bludský, O.1    Bak, K.L.2    Jørgensen, P.3    Špirko, V.4
  • 60
    • 0029509287 scopus 로고
    • Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane
    • Bak, K. L.; Bludský, O.; Jørgensen, P. Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane J. Chem. Phys. 1995, 103, 10548
    • (1995) J. Chem. Phys. , vol.103 , pp. 10548
    • Bak, K.L.1    Bludský, O.2    Jørgensen, P.3
  • 61
    • 84886640074 scopus 로고    scopus 로고
    • Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine
    • Egidi, F.; Bloino, J.; Cappelli, C.; Barone, V. Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine Chirality 2013, 25, 701-708
    • (2013) Chirality , vol.25 , pp. 701-708
    • Egidi, F.1    Bloino, J.2    Cappelli, C.3    Barone, V.4
  • 62
    • 84884220276 scopus 로고    scopus 로고
    • Calculation of infrared absorption intensities of combination bands of cyclic acid dimers by vibrational second order perturbation theory
    • Yamaguchi, M. Calculation of infrared absorption intensities of combination bands of cyclic acid dimers by vibrational second order perturbation theory Comput. Theor. Chem. 2013, 1022, 70-74
    • (2013) Comput. Theor. Chem. , vol.1022 , pp. 70-74
    • Yamaguchi, M.1
  • 63
    • 33750198863 scopus 로고    scopus 로고
    • A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
    • Luis, J. M.; Kirtman, B.; Christiansen, O. A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling J. Chem. Phys. 2006, 125, 154114
    • (2006) J. Chem. Phys. , vol.125 , pp. 154114
    • Luis, J.M.1    Kirtman, B.2    Christiansen, O.3
  • 64
    • 46249127378 scopus 로고    scopus 로고
    • Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case
    • Bloino, J.; Biczysko, M.; Crescenzi, O.; Barone, V. Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case J. Chem. Phys. 2008, 128, 244105
    • (2008) J. Chem. Phys. , vol.128 , pp. 244105
    • Bloino, J.1    Biczysko, M.2    Crescenzi, O.3    Barone, V.4
  • 65
    • 2442660362 scopus 로고    scopus 로고
    • Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes
    • Barone, V. Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes J. Phys. Chem. A 2004, 108, 4146-4150
    • (2004) J. Phys. Chem. A , vol.108 , pp. 4146-4150
    • Barone, V.1
  • 66
    • 22944477761 scopus 로고    scopus 로고
    • Anharmonic vibrational properties by a fully automated second-order perturbative approach
    • Barone, V. Anharmonic vibrational properties by a fully automated second-order perturbative approach J. Chem. Phys. 2005, 122, 014108
    • (2005) J. Chem. Phys. , vol.122 , pp. 014108
    • Barone, V.1
  • 67
    • 77955552170 scopus 로고    scopus 로고
    • A fully automated implementation of VPT2 Infrared intensities
    • Barone, V.; Bloino, J.; Guido, C. A.; Lipparini, F. A fully automated implementation of VPT2 Infrared intensities Chem. Phys. Lett. 2010, 496, 157-161
    • (2010) Chem. Phys. Lett. , vol.496 , pp. 157-161
    • Barone, V.1    Bloino, J.2    Guido, C.A.3    Lipparini, F.4
  • 68
    • 84858312046 scopus 로고    scopus 로고
    • General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
    • Bloino, J.; Biczysko, M.; Barone, V. General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies J. Chem. Theory Comput. 2012, 8, 1015-1036
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 1015-1036
    • Bloino, J.1    Biczysko, M.2    Barone, V.3
  • 69
    • 9344269016 scopus 로고
    • Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields
    • Rauhut, G.; Pulay, P. Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields J. Phys. Chem. 1995, 99, 3093-3100
    • (1995) J. Phys. Chem. , vol.99 , pp. 3093-3100
    • Rauhut, G.1    Pulay, P.2
  • 70
    • 7544222355 scopus 로고    scopus 로고
    • Harmonic Vibrational Frequencies:? Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets
    • Sinha, P.; Boesch, S. E.; Gu, C.; Wheeler, R. A.; Wilson, A. K. Harmonic Vibrational Frequencies:? Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets J. Phys. Chem. A 2004, 108, 9213-9217
    • (2004) J. Phys. Chem. A , vol.108 , pp. 9213-9217
    • Sinha, P.1    Boesch, S.E.2    Gu, C.3    Wheeler, R.A.4    Wilson, A.K.5
  • 71
    • 17244367197 scopus 로고    scopus 로고
    • New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple- ζ Basis Set 6-311+G(d,p)
    • Andersson, M. P.; Uvdal, P. New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple- ζ Basis Set 6-311+G(d,p) J. Phys. Chem. A 2005, 109, 2937-2941
    • (2005) J. Phys. Chem. A , vol.109 , pp. 2937-2941
    • Andersson, M.P.1    Uvdal, P.2
  • 72
    • 80052536569 scopus 로고    scopus 로고
    • Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: The case of glycine@Si(100)
    • Carnimeo, I.; Biczysko, M.; Bloino, J.; Barone, V. Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100) Phys. Chem. Chem. Phys. 2011, 13, 16713-16727
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 16713-16727
    • Carnimeo, I.1    Biczysko, M.2    Bloino, J.3    Barone, V.4
  • 74
    • 36849109428 scopus 로고
    • Resonance Raman Effect and Resonance Fluorescence in Halogen Gases
    • Holzer, W.; Murphy, W. F.; Bernstein, H. J. Resonance Raman Effect and Resonance Fluorescence in Halogen Gases J. Chem. Phys. 1970, 52, 399-407
    • (1970) J. Chem. Phys. , vol.52 , pp. 399-407
    • Holzer, W.1    Murphy, W.F.2    Bernstein, H.J.3
  • 75
    • 0020905763 scopus 로고
    • Metalloporphyrin Gas and Condensed-Phase Resonance Raman Studies: The Role of Vibrational Anharmonicities as Determinants of Raman Frequencies
    • Asher, S. A.; Murtaugh, J. Metalloporphyrin Gas and Condensed-Phase Resonance Raman Studies: The Role of Vibrational Anharmonicities as Determinants of Raman Frequencies J. Am. Chem. Soc. 1983, 105, 7244-7251
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 7244-7251
    • Asher, S.A.1    Murtaugh, J.2
  • 77
    • 36549098128 scopus 로고
    • Metalloporphyrin Gas and Condensed-Phase Resonance Raman Studies: The Role of Vibrational Anharmonicities as Determinants of Raman Frequencies
    • Ziegler, L. D.; Chung, Y. C.; Wang, P.; Zhang, Y. P. Metalloporphyrin Gas and Condensed-Phase Resonance Raman Studies: The Role of Vibrational Anharmonicities as Determinants of Raman Frequencies J. Chem. Phys. 1989, 90, 4125-4143
    • (1989) J. Chem. Phys. , vol.90 , pp. 4125-4143
    • Ziegler, L.D.1    Chung, Y.C.2    Wang, P.3    Zhang, Y.P.4
  • 78
    • 0031269319 scopus 로고    scopus 로고
    • Solvent and Solvent Density Effects on the Spectral Shifts and the Bandwidths of the Absorption and the Resonance Raman Spectra of Phenol Blue
    • Yamaguchi, T.; Kimura, Y.; Hirota, N. Solvent and Solvent Density Effects on the Spectral Shifts and the Bandwidths of the Absorption and the Resonance Raman Spectra of Phenol Blue J. Phys. Chem. A 1997, 101, 9050-9060
    • (1997) J. Phys. Chem. A , vol.101 , pp. 9050-9060
    • Yamaguchi, T.1    Kimura, Y.2    Hirota, N.3
  • 79
    • 0000999084 scopus 로고    scopus 로고
    • Resonance Raman Intensity Analysis of Vibrational and Solvent Reorganization in Photoinduced Charge Transfer
    • Kelley, A. M. Resonance Raman Intensity Analysis of Vibrational and Solvent Reorganization in Photoinduced Charge Transfer J. Phys. Chem. A 1999, 103, 6891-6903
    • (1999) J. Phys. Chem. A , vol.103 , pp. 6891-6903
    • Kelley, A.M.1
  • 80
    • 84892600772 scopus 로고    scopus 로고
    • Solvent-Dependent Vibrational Frequencies and Reorganization Energies of Two Merocyanine Chromophores
    • Leng, W.; Würthner, F.; Kelley, A. M. Solvent-Dependent Vibrational Frequencies and Reorganization Energies of Two Merocyanine Chromophores J. Phys. Chem. A 1999, 103, 6891-6903
    • (1999) J. Phys. Chem. A , vol.103 , pp. 6891-6903
    • Leng, W.1    Würthner, F.2    Kelley, A.M.3
  • 81
    • 0000512535 scopus 로고    scopus 로고
    • Molecular Electronic Spectral Broadening in Liquids and Glasses
    • Myers, A. B. Molecular Electronic Spectral Broadening in Liquids and Glasses Annu. Rev. Phys. Chem. 1998, 49, 267-295
    • (1998) Annu. Rev. Phys. Chem. , vol.49 , pp. 267-295
    • Myers, A.B.1
  • 82
    • 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, 2999-3093
    • (2005) Chem. Rev. , vol.105 , pp. 2999-3093
    • Tomasi, J.1    Mennucci, B.2    Cammi, R.3
  • 83
    • 84962441553 scopus 로고    scopus 로고
    • Polarizable Continuum Model
    • Mennucci, B. Polarizable Continuum Model WIREs Comput. Mol. Sci. 2012, 2, 386-404
    • (2012) WIREs Comput. Mol. Sci. , vol.2 , pp. 386-404
    • Mennucci, B.1
  • 84
    • 46749147542 scopus 로고    scopus 로고
    • Resonance Raman scattering of rhodamine 6G as calculated by time-dependent density functional theory: Vibronic and solvent effects
    • Guthmuller, J.; Champagne, B. Resonance Raman scattering of rhodamine 6G as calculated by time-dependent density functional theory: Vibronic and solvent effects J. Phys. Chem. A 2008, 112, 3215-3223
    • (2008) J. Phys. Chem. A , vol.112 , pp. 3215-3223
    • Guthmuller, J.1    Champagne, B.2
  • 85
    • 51249103619 scopus 로고    scopus 로고
    • Resonance Raman Spectra and Raman Excitation Profiles of Rhodamine 6G from Time-Dependent Density Functional Theory
    • Guthmuller, J.; Champagne, B. Resonance Raman Spectra and Raman Excitation Profiles of Rhodamine 6G from Time-Dependent Density Functional Theory ChemPhysChem 2008, 9, 1667-1669
    • (2008) ChemPhysChem , vol.9 , pp. 1667-1669
    • Guthmuller, J.1    Champagne, B.2
  • 86
    • 75649148181 scopus 로고    scopus 로고
    • Investigation of the Resonance Raman Spectra and Excitation Profiles of a Monometallic Ruthenium(II) [Ru(bpy)(2)(HAT)](2+) Complex by Time-Dependent Density Functional Theory
    • Guthmuller, J.; Champagne, B.; Moucheron, C.; Andree, K. Investigation of the Resonance Raman Spectra and Excitation Profiles of a Monometallic Ruthenium(II) [Ru(bpy)(2)(HAT)](2+) Complex by Time-Dependent Density Functional Theory J. Phys. Chem. B 2010, 114, 511-520
    • (2010) J. Phys. Chem. B , vol.114 , pp. 511-520
    • Guthmuller, J.1    Champagne, B.2    Moucheron, C.3    Andree, K.4
  • 87
    • 84882414560 scopus 로고    scopus 로고
    • Duschinsky, Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene
    • Avila Ferrer, F. J.; Barone, V.; Cappelli, C.; Santoro, F. Duschinsky, Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene J. Chem. Theory Comput. 2013, 9, 3597-3611
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 3597-3611
    • Avila Ferrer, F.J.1    Barone, V.2    Cappelli, C.3    Santoro, F.4
  • 88
    • 63849089785 scopus 로고    scopus 로고
    • Quantum-Mechanical Calculations of Resonance Raman Intensities: The Weighted-Gradient Approximation
    • Jarzecki, A. A. Quantum-Mechanical Calculations of Resonance Raman Intensities: The Weighted-Gradient Approximation J. Phys. Chem. A 2009, 113, 2926-2934
    • (2009) J. Phys. Chem. A , vol.113 , pp. 2926-2934
    • Jarzecki, A.A.1
  • 89
    • 63849084727 scopus 로고    scopus 로고
    • Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory
    • Mennucci, B.; Cappelli, C.; Guido, C. A.; Cammi, R.; Tomasi, J. Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory J. Phys. Chem. A 2009, 113, 3009-3020
    • (2009) J. Phys. Chem. A , vol.113 , pp. 3009-3020
    • Mennucci, B.1    Cappelli, C.2    Guido, C.A.3    Cammi, R.4    Tomasi, J.5
  • 90
    • 84962408725 scopus 로고    scopus 로고
    • Excited states and solvatochromic shifts within a nonequilibrium solvation approach
    • Mennucci, B.; Cammi, R.; Tomasi, J. Excited states and solvatochromic shifts within a nonequilibrium solvation approach J. Chem. Phys. 1998, 109, 2798-2807
    • (1998) J. Chem. Phys. , vol.109 , pp. 2798-2807
    • Mennucci, B.1    Cammi, R.2    Tomasi, J.3
  • 91
    • 84962426273 scopus 로고    scopus 로고
    • Time-dependent density functional theory for molecules in liquid solutions
    • Cossi, M.; Barone, V. Time-dependent density functional theory for molecules in liquid solutions J. Chem. Phys. 2001, 115, 4708-4717
    • (2001) J. Chem. Phys. , vol.115 , pp. 4708-4717
    • Cossi, M.1    Barone, V.2
  • 92
    • 84962448796 scopus 로고    scopus 로고
    • Nonequilibrium formulation of infrared frequencies and intensities in solution
    • Cappelli, C.; Corni, S.; Cammi, R.; Mennucci, B.; Tomasi, J. Nonequilibrium formulation of infrared frequencies and intensities in solution J. Chem. Phys. 2000, 113, 11270-11279
    • (2000) J. Chem. Phys. , vol.113 , pp. 11270-11279
    • Cappelli, C.1    Corni, S.2    Cammi, R.3    Mennucci, B.4    Tomasi, J.5
  • 93
    • 84962381175 scopus 로고    scopus 로고
    • Electronic and vibrational dynamic solvent effects on Raman spectra
    • Cappelli, C.; Corni, S.; Tomasi, J. Electronic and vibrational dynamic solvent effects on Raman spectra J. Chem. Phys. 2001, 115, 5531-5535
    • (2001) J. Chem. Phys. , vol.115 , pp. 5531-5535
    • Cappelli, C.1    Corni, S.2    Tomasi, J.3
  • 95
    • 84962374926 scopus 로고    scopus 로고
    • Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects
    • Cappelli, C.; Lipparini, F.; Bloino, J.; Barone, V. Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects J. Chem. Phys. 2011, 135, 104505
    • (2011) J. Chem. Phys. , vol.135 , pp. 104505
    • Cappelli, C.1    Lipparini, F.2    Bloino, J.3    Barone, V.4
  • 96
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke, A. D. 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.D.1
  • 97
    • 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, 785-789
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 98
    • 0001475454 scopus 로고    scopus 로고
    • Toward reliable density functional methods without adjustable parameters: The PBE0 model
    • Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model J. Chem. Phys. 1999, 110, 6158-6169
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158-6169
    • Adamo, C.1    Barone, V.2
  • 99
    • 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
  • 100
    • 43049141516 scopus 로고    scopus 로고
    • The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals
    • Zhao, Y.; Truhlar, D. G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Theor. Chem. Acc. 2008, 393, 215-241
    • (2008) Theor. Chem. Acc. , vol.393 , pp. 215-241
    • Zhao, Y.1    Truhlar, D.G.2
  • 101
    • 4143095330 scopus 로고
    • Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
    • Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions J. Chem. Phys. 1992, 96, 6796-6806
    • (1992) J. Chem. Phys. , vol.96 , pp. 6796-6806
    • Kendall, R.A.1    Dunning Jr., T.H.2    Harrison, R.J.3
  • 108
    • 84864941886 scopus 로고    scopus 로고
    • Mode Recognition in UV Resonance Raman Spectra of Imidazole: Histidine Monitoring in Proteins
    • Balakrishnan, G.; Jarzecki, A. A.; Wu, Q.; Kozlowski, P. M.; Wang, D.; Spiro, T. G. Mode Recognition in UV Resonance Raman Spectra of Imidazole: Histidine Monitoring in Proteins J. Phys. Chem. B 2012, 116, 9387-9395
    • (2012) J. Phys. Chem. B , vol.116 , pp. 9387-9395
    • Balakrishnan, G.1    Jarzecki, A.A.2    Wu, Q.3    Kozlowski, P.M.4    Wang, D.5    Spiro, T.G.6
  • 109
    • 80755176428 scopus 로고    scopus 로고
    • Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation
    • Lipparini, F.; Barone, V. Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation J. Chem. Theory Comput. 2011, 7, 3711-3724
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 3711-3724
    • Lipparini, F.1    Barone, V.2
  • 110
    • 84869073199 scopus 로고    scopus 로고
    • Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian
    • Lipparini, F.; Cappelli, C.; Barone, V. Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian J. Chem. Theory Comput. 2012, 8, 4153-4165
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 4153-4165
    • Lipparini, F.1    Cappelli, C.2    Barone, V.3
  • 111
    • 84869073604 scopus 로고    scopus 로고
    • Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
    • Lipparini, F.; Cappelli, C.; Scalmani, G.; De Mitri, N.; Barone, V. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian J. Chem. Theory Comput. 2012, 8, 4270-4278
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 4270-4278
    • Lipparini, F.1    Cappelli, C.2    Scalmani, G.3    De Mitri, N.4    Barone, V.5
  • 112
    • 0002881773 scopus 로고
    • Ultraviolet resonance Raman study of the pyrene S4, S3, and S2 excited electronic states
    • Jones, C. M.; Asher, S. A. Ultraviolet resonance Raman study of the pyrene S4, S3, and S2 excited electronic states J. Chem. Phys. 1988, 89, 2649-2661
    • (1988) J. Chem. Phys. , vol.89 , pp. 2649-2661
    • Jones, C.M.1    Asher, S.A.2
  • 113
    • 15944415700 scopus 로고    scopus 로고
    • Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes
    • Neugebauer, J.; Baerends, E. J.; Efremov, E. V.; Ariese, F.; Gooijer, C. Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes J. Phys. Chem. A 2005, 109, 2100-2106
    • (2005) J. Phys. Chem. A , vol.109 , pp. 2100-2106
    • Neugebauer, J.1    Baerends, E.J.2    Efremov, E.V.3    Ariese, F.4    Gooijer, C.5
  • 114
    • 33744787335 scopus 로고    scopus 로고
    • Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-Dependent Density Functional Theory
    • Jensen, L.; Schatz, G. C. Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-Dependent Density Functional Theory J. Phys. Chem. A 2006, 110, 5973-5977
    • (2006) J. Phys. Chem. A , vol.110 , pp. 5973-5977
    • Jensen, L.1    Schatz, G.C.2
  • 115
    • 0042106817 scopus 로고
    • Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
    • Malmqvist, P.-O. W. P.-Å.; Roos, B. O. Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions Theor. Chim. Acta 1990, 77, 291-306
    • (1990) Theor. Chim. Acta , vol.77 , pp. 291-306
    • Malmqvist, P.-O.W.P.-A.1    Roos, B.O.2
  • 116
    • 80052385825 scopus 로고    scopus 로고
    • The lowest singlet states of octatetraene revisited
    • Angeli, C.; Pastore, M. The lowest singlet states of octatetraene revisited J. Phys. Chem. 2011, 134, 184302
    • (2011) J. Phys. Chem. , vol.134 , pp. 184302
    • Angeli, C.1    Pastore, M.2
  • 117
    • 77955553348 scopus 로고    scopus 로고
    • Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies
    • Biczysko, M.; Panek, P.; Scalmani, G.; Bloino, J.; Barone, V. Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies J. Chem. Theory Comput. 2010, 6, 2115-2125
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 2115-2125
    • Biczysko, M.1    Panek, P.2    Scalmani, G.3    Bloino, J.4    Barone, V.5
  • 119
    • 71749099514 scopus 로고    scopus 로고
    • Resonance Raman spectroscopy
    • Robert, B. Resonance Raman spectroscopy Photosynth. Res. 2010, 101, 147-155
    • (2010) Photosynth. Res. , vol.101 , pp. 147-155
    • Robert, B.1
  • 120
    • 77954758296 scopus 로고    scopus 로고
    • Pigment organization in fucoxanthin chlorophyll a/c2 proteins (FCP) based on resonance Raman spectroscopy and sequence analysis
    • Premvardhan, L.; Robert, B.; Beer, A.; Büchel, C. Pigment organization in fucoxanthin chlorophyll a/c2 proteins (FCP) based on resonance Raman spectroscopy and sequence analysis Biochim. Biophys. Acta 2010, 1797, 1647-1656
    • (2010) Biochim. Biophys. Acta , vol.1797 , pp. 1647-1656
    • Premvardhan, L.1    Robert, B.2    Beer, A.3    Büchel, C.4
  • 121
    • 77951055925 scopus 로고    scopus 로고
    • Probing the structure and Franck-Condon region of protochlorophyllide a through analysis of the Raman and resonance Raman spectra
    • Hanf, R.; Tschierlei, S.; Dietzek, B.; Seidel, S.; Hermann, G.; Schmitt, M.; Popp, J. Probing the structure and Franck-Condon region of protochlorophyllide a through analysis of the Raman and resonance Raman spectra J. Raman Spectrosc. 2010, 41, 414-423
    • (2010) J. Raman Spectrosc. , vol.41 , pp. 414-423
    • Hanf, R.1    Tschierlei, S.2    Dietzek, B.3    Seidel, S.4    Hermann, G.5    Schmitt, M.6    Popp, J.7
  • 122
    • 0010104094 scopus 로고    scopus 로고
    • PhotochemCAD: A Computer-Aided Design and Research Tool in Photochemistry
    • Du, H.; Fuh, R.-C. A.; Li, J.; Corkan, L. A.; Lindsey, J. S. PhotochemCAD: A Computer-Aided Design and Research Tool in Photochemistry Photochem. Photobiol. 1998, 68, 141-142
    • (1998) Photochem. Photobiol. , vol.68 , pp. 141-142
    • Du, H.1    Fuh, R.-C.A.2    Li, J.3    Corkan, L.A.4    Lindsey, J.S.5
  • 123
    • 48449093850 scopus 로고    scopus 로고
    • Toward understanding molecular mechanisms of light harvesting and charge separation in photosystem II
    • Vassiliev, S.; Bruce, D. Toward understanding molecular mechanisms of light harvesting and charge separation in photosystem II Photosynth. Res. 2008, 97, 75-89
    • (2008) Photosynth. Res. , vol.97 , pp. 75-89
    • Vassiliev, S.1    Bruce, D.2
  • 124
    • 79960222674 scopus 로고    scopus 로고
    • Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation
    • Liu, J.; Liang, W. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation J. Chem. Phys. 2011, 135, 014113
    • (2011) J. Chem. Phys. , vol.135 , pp. 014113
    • Liu, J.1    Liang, W.2
  • 125
    • 81155148626 scopus 로고    scopus 로고
    • Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance
    • Liu, J.; Liang, W. Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance J. Chem. Phys. 2011, 135, 184111
    • (2011) J. Chem. Phys. , vol.135 , pp. 184111
    • Liu, J.1    Liang, W.2
  • 126
    • 84876005959 scopus 로고    scopus 로고
    • Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach
    • Barone, V.; Scalmani, I. C. G. Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach J. Chem. Theory Comput. 2013, 9, 2052-2071
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 2052-2071
    • Barone, V.1    Scalmani, I.C.G.2
  • 127
    • 0035935793 scopus 로고    scopus 로고
    • A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices for large molecules
    • Reimers, J. R. A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices for large molecules J. Chem. Phys. 2001, 115, 9103
    • (2001) J. Chem. Phys. , vol.115 , pp. 9103
    • Reimers, J.R.1
  • 128
    • 38849086801 scopus 로고    scopus 로고
    • -: A test case for the computation of Franck-Condon factors of highly flexible molecules
    • -: A test case for the computation of Franck-Condon factors of highly flexible molecules J. Chem. Phys. 2008, 123, 044303
    • (2008) J. Chem. Phys. , vol.123 , pp. 044303
    • Borrelli, R.1    Peluso, A.2
  • 129
    • 84879357118 scopus 로고    scopus 로고
    • Franck-Condon factors - Computational approaches and recent developments
    • Borrelli, R.; Capobianco, A.; Peluso, A. Franck-Condon factors-Computational approaches and recent developments Can. J. Chem. 2013, 91, 495-504
    • (2013) Can. J. Chem. , vol.91 , pp. 495-504
    • Borrelli, R.1    Capobianco, A.2    Peluso, A.3
  • 130
    • 84866687363 scopus 로고    scopus 로고
    • Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
    • Avila Ferrer, F. J.; Santoro, F. Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra Phys. Chem. Chem. Phys. 2013, 14, 13549-13563
    • (2013) Phys. Chem. Chem. Phys. , vol.14 , pp. 13549-13563
    • Avila Ferrer, F.J.1    Santoro, F.2
  • 131
    • 0031555697 scopus 로고    scopus 로고
    • Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model
    • Amovilli, C.; Mennucci, B. Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model J. Phys. Chem. B 1997, 101, 1051-1057
    • (1997) J. Phys. Chem. B , vol.101 , pp. 1051-1057
    • Amovilli, C.1    Mennucci, B.2
  • 132
    • 84962339934 scopus 로고    scopus 로고
    • Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case
    • Cammi, R.; Cappelli, C.; Mennucci, B.; Tomasi, J. Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: Methodology and diborane as a test case J. Chem. Phys. 2012, 137, 154112
    • (2012) J. Chem. Phys. , vol.137 , pp. 154112
    • Cammi, R.1    Cappelli, C.2    Mennucci, B.3    Tomasi, J.4
  • 133
    • 78149437094 scopus 로고    scopus 로고
    • Toward a General Formulation of Dispersion Effects for Solvation Continuum Models
    • Weijo, V.; Mennucci, B.; Frediani, L. Toward a General Formulation of Dispersion Effects for Solvation Continuum Models J. Chem. Theory Comput. 2010, 6, 33583364
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 33583364
    • Weijo, V.1    Mennucci, B.2    Frediani, L.3


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