A_Coletta_Thesis's Barone:V [17 articles] Export

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	Solvent effect on vertical electronic transitions by the polarizable continuum model [My Copy] The Journal of Chemical Physics, Vol. 112, No. 5. (2000), pp. 2427-2435. by Maurizio Cossi, Vincenzo Barone posted to td-dft spectroscopy pcm ab-initio by A_Coletta_Thesis on 2009-11-25 16:55:43 as along with 1 group Structural Biology Group TorVergata
	Computation of protein p K’s values by an integrated density functional theory/Polarizable Continuum Model approach [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 111, No. 2. (17 March 2004), pp. 237-245. by Vincenzo Barone, Roberto Improta, Nadia Rega posted to protein poisson_boltzman pk electrostatic by A_Coletta_Thesis on 2009-09-07 14:48:59 as along with 1 group Structural Biology Group TorVergata
	Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution [My Copy] The Journal of Chemical Physics, Vol. 126, No. 8. (2007), 084509. by Fabrizio Santoro, Roberto Improta, Alessandro Lami, Julien Bloino, Vincenzo Barone posted to ab-initio frequency spectra td-dft by A_Coletta_Thesis on 2009-07-22 16:15:18 as along with 1 group Structural Biology Group TorVergata
	Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg--Teller effect: The Q[sub x] band of porphyrin as a case study [My Copy] The Journal of Chemical Physics, Vol. 128, No. 22. (2008), 224311. by Fabrizio Santoro, Alessandro Lami, Roberto Improta, Julien Bloino, Vincenzo Barone posted to ab-initio frequency spectra td-dft by A_Coletta_Thesis on 2009-07-22 16:14:51 as along with 1 group Structural Biology Group TorVergata
	Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model [My Copy] Journal of Computational Chemistry, Vol. 24, No. 6. (2003), pp. 669-681. by Maurizio Cossi, Nadia Rega, Giovanni Scalmani, Vincenzo Barone posted to ab-initio pcm by A_Coletta_Thesis on 2009-06-05 17:04:27 as along with 1 group Structural Biology Group TorVergata
	UV−Vis Spectra of the Anticancer Campothecin Family Drugs in Aqueous Solution: Specific Spectroscopic Signatures Unraveled by a Combined Computational and Experimental Study [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 16. (23 April 2009), pp. 5369-5375. by Nico Sanna, Giovanni Chillemi, Lorenzo Gontrani, et al.Andrea Grandi, Giordano Mancini, Silvia Castelli, Giuseppe Zagotto, Costantino Zazza, Vincenzo Barone, Alessandro Desideri posted to ab-initio camptothecin spectra uv_spectra by A_Coletta_Thesis on 2009-05-24 15:46:22 as along with 1 group Structural Biology Group TorVergata
	Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution [My Copy] Acc. Chem. Res. (29 February 2008) by Vincenzo Barone, Roberto Improta, Nadia Rega posted to ab-initio spectra by A_Coletta_Thesis on 2009-02-23 14:45:51 as along with 3 people and 1 group yzlab paulschlesinger middledomain Structural Biology Group TorVergata
	Hydrodynamic modeling of diffusion tensor properties of flexible molecules [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA. by Vincenzo Barone, Mirco Zerbetto, Antonino Polimeno posted to ab-initio diffusion epr liouville spectra by A_Coletta_Thesis on 2009-02-23 11:06:53 as along with 1 person and 2 groups sobolevnrm Structural Biology Group TorVergata baker-group
	Integrated Approach for Modeling the Emission Fluorescence of 4-(N,N-Dimethylamino)benzonitrile in Polar Environments [My Copy] The Journal of Physical Chemistry B, Vol. 112, No. 27. (1 July 2008), pp. 8106-8113. by Silvia Carlotto, Antonino Polimeno, Camilla Ferrante, Caterina Benzi, Vincenzo Barone posted to ab-initio fluorescence spectra by A_Coletta_Thesis on 2009-02-23 11:05:42 as along with 1 group Structural Biology Group TorVergata
	Development and Validation of an Integrated Computational Approach for the Modeling of cw-ESR Spectra of Free Radicals in Solution: p-(Methylthio)phenyl Nitronylnitroxide in Toluene as a Case Study [My Copy] Journal of the American Chemical Society, Vol. 128, No. 49. (1 December 2006), pp. 15865-15873. by Vincenzo Barone, Marina Brustolon, Paola Cimino, Antonino Polimeno, Mirco Zerbetto, Alfonso Zoleo posted to ab-initio epr spectra by A_Coletta_Thesis on 2009-02-23 11:03:02 as along with 1 group Structural Biology Group TorVergata
	A new definition of cavities for the computation of solvation free energies by the polarizable continuum model [My Copy] The Journal of Chemical Physics, Vol. 107, No. 8. (1997), pp. 3210-3221. by Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi posted to ab-initio pcm solvent water by A_Coletta_Thesis on 2009-01-20 16:36:36 as along with 1 group Structural Biology Group TorVergata
	New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution [My Copy] The Journal of Chemical Physics, Vol. 117, No. 1. (2002), pp. 43-54. by Maurizio Cossi, Giovanni Scalmani, Nadia Rega, Vincenzo Barone posted to ab-initio pcm solvent water by A_Coletta_Thesis on 2009-01-20 16:34:58 as along with 1 group Structural Biology Group TorVergata
	Structural Effects on the Electronic Absorption Properties of 5,6-Dihydroxyindole Oligomers: The Potential of an Integrated Experimental and DFT Approach to Model Eumelanin Optical Properties<sup>†</sup> [My Copy] Photochemistry and Photobiology, Vol. 84, No. 3. (2008), pp. 600-607. by Marco D'ischia, Orlando Crescenzi, Alessandro Pezzella, et al.Marianna Arzillo, Lucia Panzella, Alessandra Napolitano, Vincenzo Barone posted to dft indole td-dft by A_Coletta_Thesis on 2009-01-20 16:28:35 as along with 1 group Structural Biology Group TorVergata
	Integrated computational strategies for UV/vis spectra of large molecules in solution. [My Copy] Chemical Society reviews, Vol. 36, No. 11. (November 2007), pp. 1724-1731. by V. Barone, A. Polimeno posted to ab-initio chemistry dft molecular_dynamics topotecan by A_Coletta_Thesis on 2009-01-14 14:50:38 as along with 1 person and 1 group blasco_morozzo Structural Biology Group TorVergata
	Gaussian 03, Revision C.02, Gaussian,Inc., Wallingford CT [My Copy] (2004) by M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al.G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, Al M. A. Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople posted to software by A_Coletta_Thesis on 2008-09-22 10:58:20 as
	Spectroscopic Properties in the Liquid Phase: Combining High-Level Ab Initio Calculations and Classical Molecular Dynamics [My Copy] ChemPhysChem, Vol. 7, No. 1. (2006), pp. 148-156. by Michele Pavone, Giuseppe Brancato, Giovanni Morelli, Vincenzo Barone posted to ab-initio molecular_dynamics parametrization resp by A_Coletta_Thesis on 2008-09-10 17:02:59 as along with 1 person loison
	New hints on the Ph-driven tautomeric equilibria of the topotecan anticancer drug in aqueous solutions from an integrated spectroscopic and quantum-mechanical approach. [My Copy] J Am Chem Soc, Vol. 127, No. 44. (9 November 2005), pp. 15429-15436. by N. Sanna, G. Chillemi, A. Grandi, S. Castelli, A. Desideri, V. Barone posted to camptothecin topotecan by A_Coletta_Thesis on 2008-07-03 17:31:17 as along with 1 person AndreaColetta

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topoisomerase	106
molecular_dynamics	104
ab-initio	89
camptothecin	52
parametrization	50
dft	33
dna	26
topotecan	24
inhibitors	23
abc	22
atp_binding_cassette	22
metadynamics	22
resp	20
force_field	18
modeling	18
spectra	16
td-dft	16
coarse_grained	15
docking	15
nmr	15
structure	15
protein	14
dim	11
indole	11
software	11
free-energy	10
tdp1	10
chemical_shifts	8
chemistry	8
folding	8
pmf	8
review	8
dielectric	7
spectroscopy	7
qsar	6
solvent	6
umbrella-sampling	6
apoptosis	5
frequency	5
giao	5
water	5
cancer	4
computation	4
fluorescence	4
irinotecan	4
isoquinoline	4
monte_carlo	4
neural_networks	4
pcm	4
domain	3
infra_red	3
leishmania	3
single_molecule	3
basis_set	2
binding	2
cd	2
clinical	2
drug_design	2
electrostatic	2
epr	2
gene	2
irreversible	2
modification	2
perturbation_theory	2
pme	2
poisson_boltzman	2
ribosome	2
rna	2
supercoiled_dna	2
supercoiling	2
thermodynamics	2
tumor	2
uv_spectra	2
vaccinia	2
activity	1
algorithm	1
aminoacid	1
anisotropy	1
antechamber	1
antibiotics	1
calorimetric	1
cluster_analysis	1
csgt	1
diffusion	1
dna_binding	1
dna_oligomer	1
dna_supercoiled	1
entropy	1
free_energy	1
genetic_algorithm	1
isocarbostyril	1
langevin	1
lanthanide	1
liouville	1
mitochondria	1
mutants	1
myoglobin	1
narciclasine	1
nucleoside	1
oniom	1
order_parameter	1
peptide	1
pk	1
population_analysis	1
psoralens	1
raman	1
reaction	1
replica_exchange	1
scaling	1
scattering	1
sequence_analysis	1
simulated_annealing	1
surface	1
synthesis	1
tip3p	1
transcription	1
wavelet	1

A_Coletta_Thesis's Barone:V [17 articles] Export

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