A_Coletta_Thesis's td-dft [16 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
	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
	Intermolecular Interactions as Actors in Energy-Transfer Processes in Lanthanide Complexes with 2,2′-Bipyridine [My Copy] The Journal of Physical Chemistry B, Vol. 0, No. 0. (0000) by Lada N. Puntus, Konstantin A. Lyssenko, Irina S. Pekareva, Jean-Claude G. Bünzli posted to dft lanthanide td-dft by A_Coletta_Thesis on 2009-06-15 10:24:40 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
	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
	TIME-DEPENDENT DENSITY FUNCTIONAL THEORY [My Copy] Annual Review of Physical Chemistry, Vol. 55, No. 1. (2004), pp. 427-455. by M. A. L. Marques, E. K. U. Gross posted to review td-dft by A_Coletta_Thesis on 2009-01-15 17:54:41 as along with 1 group Structural Biology Group TorVergata
	Influence of Solvent Polarity and Hydrogen Bonding on the Electronic Transition of Coumarin 120: A TDDFT Study [My Copy] ChemPhysChem, Vol. 9, No. 11. (2008), pp. 1593-1602. by Wenwei Zhao, Lu Pan, Wensheng Bian, Jianping Wang posted to ab-initio dft td-dft uv_spectra by A_Coletta_Thesis on 2009-01-15 10:05:28 as along with 1 group Structural Biology Group TorVergata
	Simulations of the Absorption and Fluorescence of Indole in Aqueous Solution and at a Nonpolar/Polar Interface [My Copy] J. Phys. Chem. A, Vol. 111, No. 42. (25 October 2007), pp. 10468-10477. by A. Ohrn, G. Karlstrom posted to ab-initio dft fluorescence td-dft by A_Coletta_Thesis on 2008-10-28 09:02:51 as along with 1 person loison
	Ab initio prediction of tryptophan fluorescence quenching by protein electric field enabled electron transfer. [My Copy] The journal of physical chemistry. B, Vol. 111, No. 35. (6 September 2007), pp. 10335-10339. by P. R. Callis, A. Petrenko, P. L. Muiño, J. R. Tusell posted to ab-initio dft fluorescence td-dft by A_Coletta_Thesis on 2008-10-28 09:02:35 as
	Density-Functional, Density-Functional Tight-Binding, and Wave Function Calculations on Biomolecular Systems† [My Copy] The Journal of Physical Chemistry A, Vol. 111, No. 26. (1 July 2007), pp. 5642-5647. by Tomas Kubar, Petr Jurečka, Jiri Cerny, et al.Jan Rezač, Michal Otyepka, Haydee Valdes, Pavel Hobza posted to ab-initio dft td-dft by A_Coletta_Thesis on 2008-10-28 09:00:56 as along with 1 person mipa81

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topotecan	24
inhibitors	23
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resp	20
force_field	18
modeling	18
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td-dft	16
coarse_grained	15
docking	15
nmr	15
structure	15
protein	14
dim	11
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chemical_shifts	8
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folding	8
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review	8
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A_Coletta_Thesis's td-dft [16 articles] Export

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