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Marco Caricato
Marco Caricato
E-mail confirmado em ku.edu
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Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
M Caricato, B Mennucci, J Tomasi, F Ingrosso, R Cammi, S Corni, ...
The Journal of chemical physics 124 (12), 2006
5822006
Electronic transition energies: A study of the performance of a large range of single reference density functional and wave function methods on valence and Rydberg states …
M Caricato, GW Trucks, MJ Frisch, KB Wiberg
Journal of Chemical Theory and Computation 6 (2), 370-383, 2010
2332010
A variational formulation of the polarizable continuum model
F Lipparini, G Scalmani, B Mennucci, E Cancès, M Caricato, MJ Frisch
The Journal of chemical physics 133 (1), 2010
1652010
Oscillator strength: How does TDDFT compare to EOM-CCSD?
M Caricato, GW Trucks, MJ Frisch, KB Wiberg
Journal of Chemical Theory and Computation 7 (2), 456-466, 2011
1482011
Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy
B Peng, PJ Lestrange, JJ Goings, M Caricato, X Li
Journal of chemical theory and computation 11 (9), 4146-4153, 2015
1212015
Absorption and emission spectra of solvated molecules with the EOM–CCSD–PCM method
M Caricato
Journal of chemical theory and computation 8 (11), 4494-4502, 2012
902012
A time-dependent polarizable continuum model: Theory and application
M Caricato, F Ingrosso, B Mennucci, J Tomasi
The Journal of chemical physics 122 (15), 2005
822005
TD-CI simulation of the electronic optical response of molecules in intense fields: comparison of RPA, CIS, CIS (D), and EOM-CCSD
JA Sonk, M Caricato, HB Schlegel
The Journal of Physical Chemistry A 115 (18), 4678-4690, 2011
802011
How the environment controls absorption and fluorescence spectra of PRODAN: A quantum-mechanical study in homogeneous and heterogeneous media
B Mennucci, M Caricato, F Ingrosso, C Cappelli, R Cammi, J Tomasi, ...
The Journal of Physical Chemistry B 112 (2), 414-423, 2008
792008
A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method
M Caricato
The Journal of Chemical Physics 139 (4), 2013
712013
Exploring potential energy surfaces of electronic excited states in solution with the EOM-CCSD-PCM method
M Caricato
Journal of chemical theory and computation 8 (12), 5081-5091, 2012
662012
Large solvation effect in the optical rotatory dispersion of norbornenone
P Lahiri, KB Wiberg, PH Vaccaro, M Caricato, TD Crawford
Angewandte Chemie 126 (5), 1410-1413, 2014
642014
Solvent effects on the electronic spectra: An extension of the polarizable continuum model to the zindo method
M Caricato, B Mennucci, J Tomasi
The Journal of Physical Chemistry A 108 (29), 6248-6256, 2004
622004
Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations
JJ Goings, M Caricato, MJ Frisch, X Li
The Journal of chemical physics 141 (16), 2014
532014
Vertical electronic excitations in solution with the EOM-CCSD method combined with a polarizable explicit/implicit solvent model
M Caricato, F Lipparini, G Scalmani, C Cappelli, V Barone
Journal of chemical theory and computation 9 (7), 3035-3042, 2013
532013
Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
M Caricato, B Mennucci, G Scalmani, GW Trucks, MJ Frisch
The Journal of chemical physics 132 (8), 2010
512010
Triggering Emission with the Helical Turn in Thiadiazole‐Helicenes
T Biet, K Martin, J Hankache, N Hellou, A Hauser, T Bürgi, N Vanthuyne, ...
Chemistry–A European Journal 23 (2), 437-446, 2017
502017
CCSD-PCM: Improving upon the reference reaction field approximation at no cost
M Caricato
The Journal of chemical physics 135 (7), 2011
472011
Solvent polarity scales revisited: a ZINDO-PCM study of the solvatochromism of betaine-30
M Caricato, B Mennucci, J Tomasi
Molecular Physics 104 (5-7), 875-887, 2006
472006
Coupled cluster calculations in solution with the polarizable continuum model of solvation
M Caricato, G Scalmani, GW Trucks, MJ Frisch
The Journal of Physical Chemistry Letters 1 (15), 2369-2373, 2010
462010
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