A_Coletta_Thesis's spectra [16 articles] Export

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	Many-Body Perturbation Theory Extended to the Quantum Mechanics/Molecular Mechanics Approach: Application to Indole in Water Solution [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 7. (14 July 2009), pp. 1822-1828. by Adriano M. Conte, Emiliano Ippoliti, Rodolfo Del Sole, Paolo Carloni, Olivia Pulci posted to indole spectra td-dft by A_Coletta_Thesis on 2009-07-22 17:08:20 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
	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
	Molecular dynamics with restrictions derived from optical spectra [My Copy] Journal of Computational Chemistry, Vol. 30, No. 6. (2009), pp. 983-991. by Jakub Kaminský, Ji&rcaron;í Scaronebek, Petr Bou&rcaron; posted to molecular_dynamics spectra by A_Coletta_Thesis on 2009-03-16 10:48:20 as along with 1 person and 1 group kubikuk 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
	TD-DFT investigation on the electronic spectra of novel N-methylmaleimides linked with indolizine ring system [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 855, No. 1-3. (30 April 2008), pp. 92-101. by Y. Shigemitsu, K. Komiya, N. Mizuyama, Y. Tominaga posted to ab-initio spectra td-dft by A_Coletta_Thesis on 2009-01-26 16:50:18 as along with 1 group Structural Biology Group TorVergata
	Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N[sub 2] as a case study [My Copy] The Journal of Chemical Physics, Vol. 104, No. 13. (1996), pp. 5134-5147. by Christine Jamorski, Mark E. Casida, Dennis R. Salahub posted to ab-initio dft spectra td-dft by A_Coletta_Thesis on 2009-01-23 22:45:13 as along with 1 group Structural Biology Group TorVergata
	Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's <SUP><FONT SIZE='-1'>1</FONT></SUP><I>A</I><SUB><FONT SIZE='-1'>1</FONT></SUB> manifold [My Copy] International Journal of Quantum Chemistry, Vol. 70, No. 4-5. (1998), pp. 933-941. by Mark E. Casida, Kim C. Casida, Dennis R. Salahub posted to ab-initio dft spectra td-dft by A_Coletta_Thesis on 2009-01-23 22:41:58 as along with 1 person and 1 group eraserxp Structural Biology Group TorVergata
	Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold [My Copy] The Journal of Chemical Physics, Vol. 108, No. 11. (1998), pp. 4439-4449. by Mark E. Casida, Christine Jamorski, Kim C. Casida, Dennis R. Salahub posted to ab-initio dft spectra td-dft by A_Coletta_Thesis on 2009-01-23 22:39:08 as along with 2 people and 1 group eraserxp henk_eshuis Structural Biology Group TorVergata
	Ab Initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters [My Copy] Physical Review Letters, Vol. 82, No. 9. (1 March 1999), 1919. by Igor Vasiliev, Serdar Öğüt, James R. Chelikowsky posted to ab-initio dft spectra td-dft by A_Coletta_Thesis on 2009-01-23 22:37:53 as along with 1 group Structural Biology Group TorVergata
	Calculations of protein circular dichroism from first principles [My Copy] Chirality, Vol. 16, No. 4. (2004), pp. 234-243. by David M. Rogers, Jonathan D. Hirst posted to ab-initio cd protein spectra by A_Coletta_Thesis on 2009-01-22 19:13:33 as along with 1 person and 1 group oteri Structural Biology Group TorVergata
	First-principles calculations of protein circular dichroism in the far-ultraviolet and beyond [My Copy] Chirality, Vol. 18, No. 5. (2006), pp. 340-347. by Mark T. Oakley, Benjamin M. Bulheller, Jonathan D. Hirst posted to ab-initio cd protein spectra by A_Coletta_Thesis on 2009-01-22 19:12:33 as along with 2 people and 1 group loison oteri Structural Biology Group TorVergata

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topoisomerase	106
molecular_dynamics	104
ab-initio	89
camptothecin	52
parametrization	50
dft	33
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topotecan	24
inhibitors	23
abc	22
atp_binding_cassette	22
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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
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tdp1	10
chemical_shifts	8
chemistry	8
folding	8
pmf	8
review	8
dielectric	7
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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
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leishmania	3
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cd	2
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drug_design	2
electrostatic	2
epr	2
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modification	2
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poisson_boltzman	2
ribosome	2
rna	2
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thermodynamics	2
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uv_spectra	2
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activity	1
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scattering	1
sequence_analysis	1
simulated_annealing	1
surface	1
synthesis	1
tip3p	1
transcription	1
wavelet	1

A_Coletta_Thesis's spectra [16 articles] Export

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