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Giacomo Prampolini
Giacomo Prampolini
Ricercatore, ICCOM, CNR
Email verificata su pi.iccom.cnr.it
Titolo
Citata da
Citata da
Anno
Parametrization and validation of intramolecular force fields derived from DFT calculations
I Cacelli, G Prampolini
Journal of Chemical Theory and Computation 3 (5), 1803-1817, 2007
1342007
J oyce and U lysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data
V Barone, I Cacelli, N De Mitri, D Licari, S Monti, G Prampolini
Physical Chemistry Chemical Physics 15 (11), 3736-3751, 2013
1152013
Absorption and emission spectra of a flexible dye in solution: A computational time-dependent approach
N De Mitri, S Monti, G Prampolini, V Barone
Journal of chemical theory and computation 9 (10), 4507-4516, 2013
1002013
Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control
R Micillo, L Panzella, M Iacomino, G Prampolini, I Cacelli, A Ferretti, ...
Scientific reports 7 (1), 41532, 2017
952017
Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations
I Cacelli, G Cinacchi, G Prampolini, A Tani
Journal of the American Chemical Society 126 (43), 14278-14286, 2004
912004
Exciton binding energy in molecular triads
S Kraner, G Prampolini, G Cuniberti
The Journal of Physical Chemistry C 121 (32), 17088-17095, 2017
852017
Modeling solvent broadening on the vibronic spectra of a series of coumarin dyes. From implicit to explicit solvent models
J Cerezo, FJ Avila Ferrer, G Prampolini, F Santoro
Journal of chemical theory and computation 11 (12), 5810-5825, 2015
812015
Calculation of the intermolecular energy of large molecules by a fragmentation scheme: Application to the 4-n-pentyl-4- cyanobiphenyl (5CB) dimer
C Amovilli, I Cacelli, S Campanile, G Prampolini
The Journal of chemical physics 117 (7), 3003-3012, 2002
812002
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
M Biczysko, J Bloino, G Brancato, I Cacelli, C Cappelli, A Ferretti, A Lami, ...
Theoretical Chemistry Accounts 131, 1-19, 2012
782012
Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: The benzene dimer as a prototype for aromatic interactions
G Prampolini, PR Livotto, I Cacelli
Journal of chemical theory and computation 11 (11), 5182-5196, 2015
772015
Adiabatic-molecular dynamics generalized vertical hessian approach: a mixed quantum classical method to compute electronic spectra of flexible molecules in the condensed phase
J Cerezo, D Aranda, FJ Avila Ferrer, G Prampolini, F Santoro
Journal of Chemical Theory and Computation 16 (2), 1215-1231, 2019
732019
Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study
A Pedone, J Bloino, S Monti, G Prampolini, V Barone
Physical Chemistry Chemical Physics 12 (4), 1000-1006, 2010
722010
Structure and dynamics of ferrocyanide and ferricyanide anions in water and heavy water: An insight by MD simulations and 2D IR spectroscopy
G Prampolini, P Yu, S Pizzanelli, I Cacelli, F Yang, J Zhao, J Wang
The Journal of Physical Chemistry B 118 (51), 14899-14912, 2014
712014
Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields
I Cacelli, L De Gaetani, G Prampolini, A Tani
The Journal of Physical Chemistry B 111 (9), 2130-2137, 2007
702007
Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach
V Barone, J Bloino, S Monti, A Pedone, G Prampolini
Physical Chemistry Chemical Physics 13 (6), 2160-2166, 2011
682011
An automated approach for the parameterization of accurate intermolecular force‐fields: Pyridine as a case study
I Cacelli, A Cimoli, PR Livotto, G Prampolini
Journal of Computational Chemistry 33 (10), 1055-1067, 2012
632012
Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties.
A Pedone, G Prampolini, S Monti, V Barone
Chemistry of Materials 23 (22), 5016-5023, 2011
632011
Classical force fields tailored for QM applications: Is it really a feasible strategy?
O Andreussi, IG Prandi, M Campetella, G Prampolini, B Mennucci
Journal of chemical theory and computation 13 (10), 4636-4648, 2017
602017
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations
I Cacelli, G Prampolini, A Tani
The Journal of Physical Chemistry B 109 (8), 3531-3538, 2005
602005
Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms
J Cerezo, G Prampolini, I Cacelli
Theoretical Chemistry Accounts 137, 1-15, 2018
522018
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
Articoli 1–20