Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases

[1]  V. Barone,et al.  Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes. , 2014, Physical chemistry chemical physics : PCCP.

[2]  V. Barone,et al.  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. , 2014, Journal of chemical theory and computation.

[3]  V. Barone,et al.  Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation. , 2014, Physical chemistry chemical physics : PCCP.

[4]  A. Dreuw,et al.  A quantum chemical perspective on (6-4) photolesion repair by photolyases. , 2013, Physical chemistry chemical physics : PCCP.

[5]  Vincenzo Barone,et al.  General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects. , 2013, Journal of chemical theory and computation.

[6]  A. Pedone.  Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations. , 2013, Journal of chemical theory and computation.

[7]  C. Adamo,et al.  Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT. , 2013, Journal of chemical theory and computation.

[8]  Benedetta Mennucci,et al.  Modeling environment effects on spectroscopies through QM/classical models. , 2013, Physical chemistry chemical physics : PCCP.

[9]  F. Lipparini,et al.  The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? , 2013, Journal of chemical theory and computation.

[10]  Vincenzo Barone,et al.  Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data. , 2013, Physical chemistry chemical physics : PCCP.

[11]  G. Ruggeri,et al.  Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores. , 2013, Chemistry.

[12]  Jie Liu,et al.  Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model. , 2013, The Journal of chemical physics.

[13]  Donald G Truhlar,et al.  Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies. , 2012, The Journal of chemical physics.

[14]  P. Ricci,et al.  Sensitization of TiO2 nanostructures with Coumarin 343 , 2012 .

[15]  Yun-Ping Lim,et al.  New coumarins and anti-inflammatory constituents from Zanthoxylum avicennae , 2012 .

[16]  V. Barone,et al.  Extension of the AMBER force field to cyclic α,α dialkylated peptides. , 2012, Physical chemistry chemical physics : PCCP.

[17]  Fabrizio Santoro,et al.  Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra. , 2012, Physical chemistry chemical physics : PCCP.

[18]  F. Lipparini,et al.  Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments. , 2012, Physical chemistry chemical physics : PCCP.

[19]  V. Barone,et al.  Role of Host–Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation , 2012 .

[20]  Benedetta Mennucci,et al.  Polarizable continuum model , 2012 .

[21]  W. Thompson,et al.  Solvation and spectra of a charge transfer solute in ethanol confined within nanoscale silica pores. , 2012, The journal of physical chemistry. B.

[22]  Carlo Adamo,et al.  First-principles modeling of dye-sensitized solar cells: challenges and perspectives. , 2012, Accounts of chemical research.

[23]  I. Cacelli,et al.  Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case , 2012, Theoretical Chemistry Accounts.

[24]  Johannes Neugebauer,et al.  Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems. , 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

[25]  K. Takatsuka,et al.  Fundamental approaches to nonadiabaticity: toward a chemical theory beyond the Born-Oppenheimer paradigm. , 2012, Chemical reviews.

[26]  Jie Liu,et al.  Analytical approach for the excited-state Hessian in time-dependent density functional theory: formalism, implementation, and performance. , 2011, The Journal of chemical physics.

[27]  Vincenzo Barone,et al.  Computational strategies for spectroscopy : from small molecules to nano systems , 2011 .

[28]  F. Santoro,et al.  Time‐Dependent Approaches to Calculation of Steady‐State Vibronic Spectra: From Fully Quantum to Classical Approaches , 2011 .

[29]  N. Rega,et al.  Computational Spectroscopy by Classical Time‐Dependent Approaches , 2011 .

[30]  V. Barone,et al.  Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems , 2011 .

[31]  R. Improta.  UV–Visible Absorption and Emission Energies in Condensed Phase by PCM/TD‐DFT Methods , 2011 .

[32]  G. Prampolini,et al.  Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties. , 2011 .

[33]  Giovanni Scalmani,et al.  Practical computation of electronic excitation in solution: vertical excitation model , 2011 .

[34]  Jacopo Tomasi,et al.  Selected features of the polarizable continuum model for the representation of solvation , 2011 .

[35]  Arieh Warshel,et al.  Multiscale modeling of biological functions. , 2011, Physical chemistry chemical physics : PCCP.

[36]  G. Worth,et al.  Excited‐state dynamics , 2011 .

[37]  P. Marquetand,et al.  SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings. , 2011, Journal of chemical theory and computation.

[38]  J. Kongsted,et al.  Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein. , 2011, Journal of the American Chemical Society.

[39]  Martin Quack,et al.  Handbook of High-resolution Spectroscopy , 2011 .

[40]  H. Ågren,et al.  Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques. , 2010, The journal of physical chemistry. B.

[41]  V. Barone,et al.  Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization. , 2010, Physical chemistry chemical physics : PCCP.

[42]  G. Prampolini,et al.  Theoretical multilevel approach for studying the photophysical properties of organic dyes in solution. , 2010, Physical chemistry chemical physics : PCCP.

[43]  SIMONA FANTACCI,et al.  Computational chemistry meets cultural heritage: challenges and perspectives. , 2010, Accounts of chemical research.

[44]  Vincenzo Barone,et al.  General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra , 2010 .

[45]  V. Barone,et al.  Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study. , 2010, Physical chemistry chemical physics : PCCP.

[46]  Vincenzo Barone,et al.  Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical. , 2010, Physical chemistry chemical physics : PCCP.

[47]  L. Albertazzi,et al.  Polarity-sensitive coumarins tailored to live cell imaging. , 2010, Journal of the American Chemical Society.

[48]  Mark E. Casida,et al.  Time-dependent density-functional theory for molecules and molecular solids , 2009 .

[49]  Carlo Adamo,et al.  Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules. , 2009, Journal of chemical theory and computation.

[50]  Vincenzo Barone,et al.  Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems. , 2009, Journal of chemical theory and computation.

[51]  Walter Thiel,et al.  QM/MM methods for biomolecular systems. , 2009, Angewandte Chemie.

[52]  V. Barone,et al.  Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors. , 2009, Journal of chemical theory and computation.

[53]  D. Truhlar.  Molecular modeling of complex chemical systems. , 2008, Journal of the American Chemical Society.

[54]  M. Head‐Gordon,et al.  Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. , 2008, Physical chemistry chemical physics : PCCP.

[55]  V. Barone,et al.  Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case. , 2008, The Journal of chemical physics.

[56]  V. Barone,et al.  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. , 2008, The Journal of chemical physics.

[57]  V. Barone,et al.  Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals. , 2008, Journal of chemical theory and computation.

[58]  V. Barone,et al.  Accurate and feasible computations of structural and magnetic properties of large free radicals : The PBE0/N07D model , 2008 .

[59]  M. Head‐Gordon,et al.  Systematic optimization of long-range corrected hybrid density functionals. , 2008, The Journal of chemical physics.

[60]  D. Truhlar,et al.  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 , 2008 .

[61]  A. Polimeno,et al.  Integrated computational strategies for UV/vis spectra of large molecules in solution. , 2007, Chemical Society reviews.

[62]  V. Barone,et al.  Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach. , 2007, The Journal of chemical physics.

[63]  V. Barone,et al.  Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution. , 2007, The Journal of chemical physics.

[64]  Giovanni Scalmani,et al.  Assessment of the efficiency of long-range corrected functionals for some properties of large compounds. , 2007, The Journal of chemical physics.

[65]  Kurt V. Mikkelsen,et al.  Modelling spectroscopic properties of large molecular systems. The combined Density Functional Theory/Molecular Mechanics approach , 2007, J. Comput. Methods Sci. Eng..

[66]  V. Barone,et al.  Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution. , 2007, The Journal of chemical physics.

[67]  Roberto Improta,et al.  A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. , 2006, The Journal of chemical physics.

[68]  Jacopo Tomasi,et al.  Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model. , 2006, The Journal of chemical physics.

[69]  Donald G Truhlar,et al.  Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. , 2006, Journal of chemical theory and computation.

[70]  D. Truhlar,et al.  Non-Born-Oppenheimer molecular dynamics. , 2006, Accounts of chemical research.

[71]  J. Tomasi,et al.  Quantum mechanical continuum solvation models. , 2005, Chemical reviews.

[72]  E Uriarte,et al.  Simple coumarins and analogues in medicinal chemistry: occurrence, synthesis and biological activity. , 2005, Current medicinal chemistry.

[73]  J. Tomasi,et al.  Electronic excitation energies of molecules in solution: state specific and linear response methods for nonequilibrium continuum solvation models. , 2005, The Journal of chemical physics.

[74]  R. Ahlrichs,et al.  Erratum: “Time-dependent density functional methods for excited state properties” [J. Chem. Phys. 117, 7433 (2002)] , 2004 .

[75]  K. Burke,et al.  Time-dependent density functional theory: past, present, and future. , 2004, The Journal of chemical physics.

[76]  S. Grimme.  Calculation of the Electronic Spectra of Large Molecules , 2004 .

[77]  N. Handy,et al.  A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) , 2004 .

[78]  Jan M. L. Martin,et al.  Development of density functionals for thermochemical kinetics. , 2004, The Journal of chemical physics.

[79]  D. Truhlar,et al.  Quantum mechanical methods for enzyme kinetics. , 2003, Annual review of physical chemistry.

[80]  K. Lee,et al.  Recent progress in the development of coumarin derivatives as potent anti‐HIV agents , 2003, Medicinal research reviews.

[81]  Y. Tachibana,et al.  Dye-sensitized nanocrystalline TiO2 solar cells based on novel coumarin dyes , 2003 .

[82]  Giovanni Scalmani,et al.  Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model , 2003, J. Comput. Chem..

[83]  K. Morokuma,et al.  Investigation of the S0S1 excitation in bacteriorhodopsin with the ONIOM(MO:MM) hybrid method , 2003 .

[84]  G. A. Worth,et al.  Applying Direct Molecular Dynamics to Non‐Adiabatic Systems , 2003 .

[85]  Michael A. Robb,et al.  Nonadiabatic Dynamics: A Comparison of Surface Hopping Direct Dynamics with Quantum Wavepacket Calculations , 2003 .

[86]  Vincenzo Barone,et al.  Time-dependent density functional theory for molecules in liquid solutions , 2001 .

[87]  K. Morokuma,et al.  On the application of the IMOMO (integrated molecular orbital + molecular orbital) method , 2000, J. Comput. Chem..

[88]  Yi Luo,et al.  Simulations of vibronic profiles in two-photon absorption , 2000 .

[89]  Vincenzo Barone,et al.  Separation between fast and slow polarizations in continuum solvation models , 2000 .

[90]  Martin Karplus,et al.  Molecular properties from combined QM/MM methods. I. Analytical second derivative and vibrational calculations , 2000 .

[91]  V. Barone,et al.  Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .

[92]  Jacopo Tomasi,et al.  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 , 1998 .

[93]  A. Polimeno,et al.  Extended Smoluchowski Models for Interpreting Relaxation Phenomena in Liquids , 1998 .

[94]  Jiali Gao,et al.  Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry , 1996 .

[95]  V. Barone.  CHARACTERIZATION OF THE POTENTIAL ENERGY SURFACE OF THE HO2 MOLECULAR SYSTEM BY A DENSITY FUNCTIONAL APPROACH , 1994 .

[96]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[97]  P. Barbara,et al.  Ultrafast charge separation in ADMA: experiment, simulation, and theoretical issues , 1991 .

[98]  Paul F. Barbara,et al.  A photodynamical model for the excited state electron transfer of bianthryl and related molecules , 1990 .

[99]  J. Tully.  Molecular dynamics with electronic transitions , 1990 .

[100]  U. Manthe,et al.  The multi-configurational time-dependent Hartree approach , 1990 .

[101]  J. Hopfield,et al.  Transient kinetics of chemical reactions with bounded diffusion perpendicular to the reaction coordinate: Intramolecular processes with slow conformational changes , 1983 .

[102]  W. Peticolas,et al.  Ultraviolet resonance Raman excitation profiles of pyrimidine nucleotides , 1980 .

[103]  E. Heller.  Time‐dependent approach to semiclassical dynamics , 1975 .

[104]  M. Karplus,et al.  Calculation of pi-pi excited state conformations and vibronic structure of retinal and related molecules. , 1974, Journal of the American Chemical Society.

[105]  E. Teller,et al.  Schwingungsstruktur der Elektronenübergänge bei mehratomigen Molekülen , 1933 .

[106]  E. Condon,et al.  Nuclear Motions Associated with Electron Transitions in Diatomic Molecules , 1928 .

[107]  Lucas Visscher,et al.  Multiscale modelling. , 2011, Physical chemistry chemical physics : PCCP.

[108]  V. Barone,et al.  Chapter 2 - Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes , 2010 .

[109]  John R. Sabin,et al.  Combining quantum mechanics and molecular mechanics : some recent progresses in QM/MM methods , 2010 .

[110]  Daniel K. Bonner,et al.  Relative Quantum Yield Measurements of Coumarin Encapsulated in Core-Shell Silica Nanoparticles , 2009, Journal of Fluorescence.

[111]  Vincenzo Barone,et al.  Anharmonic vibrational properties by a fully automated second-order perturbative approach. , 2005, The Journal of chemical physics.

[112]  M. Beck,et al.  The multiconfiguration time-dependent Hartree (MCTDH) method: A highly efficient algorithm for propa , 1999 .

[113]  James Franck,et al.  Elementary processes of photochemical reactions , 1926 .