A_Coletta_Thesis's dft [33 articles] Export

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	Extended Weak Bonding Interactions in DNA: π-Stacking (Base−Base), Base−Backbone, and Backbone−Backbone Interactions† [My Copy] The Journal of Physical Chemistry B, Vol. 110, No. 1. (1 January 2006), pp. 563-578. by Cherif F. Matta, Norberto Castillo, Russell J. Boyd posted to dna dft ab-initio by A_Coletta_Thesis on 2009-10-30 23:50:42 as along with 1 group Structural Biology Group TorVergata
	Chapter 9 Applications and Advances of QM/MM Methods in Computational Enzymology [My Copy] Annual Reports in Computational Chemistry, Vol. 4 (2008), pp. 155-169. by A. Lodola, C. Woods, A. Mulholland posted to protein dft ab-initio by A_Coletta_Thesis on 2009-10-06 11:32:55 as along with 1 group Structural Biology Group TorVergata
	Multicore Parallelization of Kohn−Sham Theory [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 7. (14 July 2009), pp. 1776-1784. by Christopher J. Woods, Philip Brown, Frederick R. Manby posted to dft software by A_Coletta_Thesis on 2009-07-22 17:05:38 as along with 1 group Structural Biology Group TorVergata
	Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins [My Copy] Journal of the American Chemical Society, Vol. 117, No. 14. (1 April 1995), pp. 4167-4172. by Guntram Rauhut, Peter Pulay posted to ab-initio dft frequency infra_red by A_Coletta_Thesis on 2009-07-03 18:22:52 as along with 1 group Structural Biology Group TorVergata
	Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Adi Makmal, Stephan Kümmel, Leeor Kronik posted to dft by A_Coletta_Thesis on 2009-06-15 10:26:09 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
	Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 902-908. by John P. Perdew, Adrienn Ruzsinszky, Lucian A. Constantin, Jianwei Sun, Gábor I. Csonka posted to dft by A_Coletta_Thesis on 2009-04-22 11:47:04 as along with 2 people and 1 group softsimu Fortran Structural Biology Group TorVergata
	Evaluation of Density Functionals and Basis Sets for Carbohydrates [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 679-692. by Gábor I. Csonka, Alfred D. French, Glenn P. Johnson, Carlos A. Stortz posted to dft force_field parametrization resp by A_Coletta_Thesis on 2009-04-22 10:58:13 as along with 2 people and 1 group Fortran carlosjavierna Structural Biology Group TorVergata
	Basis set selection for molecular calculations [My Copy] Chemical Reviews, Vol. 86, No. 4. (1 August 1986), pp. 681-696. by Ernest R. Davidson, David Feller posted to ab-initio chemistry computation dft by A_Coletta_Thesis on 2009-02-03 17:45:25 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
	An <I>ab initio</I> force field for the cofactors of bacterial photosynthesis [My Copy] Journal of Computational Chemistry, Vol. 24, No. 2. (2003), pp. 129-142. by Matteo Ceccarelli, Piero Procacci, Massimo Marchi posted to ab-initio dft force_field parametrization by A_Coletta_Thesis on 2009-01-15 10:32:15 as along with 1 group Structural Biology Group TorVergata
	Force-field parametrization of retro-inverso modified residues: Development of torsional and electrostatic parameters [My Copy] Journal of Computer-Aided Molecular Design, Vol. 20, No. 1. (January 2006), pp. 13-25. by Curco, David, Rodriguez-Ropero, Francisco, Aleman, Carlos posted to ab-initio dft force_field molecular_dynamics parametrization by A_Coletta_Thesis on 2009-01-15 10:28:20 as along with 1 person and 1 group AndreaColetta 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
	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
	Reassignment of the vibrational spectrum of benzimidazole. [My Copy] The journal of physical chemistry. A, Vol. 112, No. 27. (10 July 2008), pp. 6115-6119. by J. Tomkinson posted to ab-initio dft infra_red by A_Coletta_Thesis on 2008-10-28 09:03:38 as
	Synthesis, characterization, and ab initio theoretical study of a molecularly imprinted polymer selective for biosensor materials. [My Copy] The journal of physical chemistry. A, Vol. 112, No. 2. (17 January 2008), pp. 322-331. by R. Jacob, M. Tate, Y. Banti, C. Rix, D. E. Mainwaring posted to ab-initio dft by A_Coletta_Thesis on 2008-10-28 09:03:07 as
	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
	On the Binding of Indeno[1,2-c]isoquinolines in the DNA-Topoisomerase I Cleavage Complex [My Copy] J. Med. Chem., Vol. 48, No. 9. (5 May 2005), pp. 3231-3238. by X. Xiao, S. Antony, Y. Pommier, M. Cushman posted to ab-initio dft inhibitors isoquinoline topoisomerase by A_Coletta_Thesis on 2008-10-07 14:07:51 as
	Multiple binding modes of the camptothecin family to DNA oligomers. [My Copy] Chemistry (Weinheim an der Bergstrasse, Germany), Vol. 10, No. 22. (5 November 2004), pp. 5776-5787. by W. Bocian, R. Kawecki, E. Bednarek, et al.J. Sitkowski, A. Pietrzyk, M. P. Williamson, P. E. Hansen, L. Kozerski posted to ab-initio dft dna docking parametrization resp topotecan by A_Coletta_Thesis on 2008-10-01 10:54:50 as
	The binding orientation of a norindenoisoquinoline in the topoisomerase I-DNA cleavage complex is primarily governed by pi-pi stacking interactions. [My Copy] The journal of physical chemistry. B, Vol. 112, No. 31. (7 August 2008), pp. 9484-9489. by Y. Song, M. Cushman posted to ab-initio camptothecin dft topoisomerase by A_Coletta_Thesis on 2008-09-23 14:22:16 as
	Automatic atom type and bond type perception in molecular mechanical calculations. [My Copy] J Mol Graph Model (1 February 2006) by Junmei Wang, Wei Wang, Peter A A. Kollman, David A A. Case posted to ab-initio antechamber dft molecular_dynamics parametrization resp software by A_Coletta_Thesis on 2008-09-12 11:10:27 as along with 5 people and 1 group dgruiz nigham xdeupi marcvanhouteghem AndreaColetta LabCompMed
	Introduction to Computational Chemistry [My Copy] (April 2007) by Frank Jensen edited by John posted to ab-initio dft molecular_dynamics resp by A_Coletta_Thesis on 2008-09-08 17:07:33 as
	Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes [My Copy] The Journal of Chemical Physics, Vol. 119, No. 23. (2003), pp. 12129-12137. by Viktor N. Staroverov, Gustavo E. Scuseria, Jianmin Tao, John P. Perdew posted to ab-initio dft by A_Coletta_Thesis on 2008-09-08 16:38:40 as
	Density-functional thermochemistry. III. The role of exact exchange [My Copy] The Journal of Chemical Physics, Vol. 98, No. 7. (1993), pp. 5648-5652. by Axel D. Becke posted to ab-initio dft by A_Coletta_Thesis on 2008-09-08 16:22:21 as along with 2 people ferspa740 Lombardo_7
	Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. [My Copy] Physical review. B, Condensed matter, Vol. 37, No. 2. (15 January 1988), pp. 785-789. by C. Lee, W. Yang, R. G. Parr posted to ab-initio dft by A_Coletta_Thesis on 2008-09-08 15:05:16 as
	Density-functional exchange-energy approximation with correct asymptotic behavior. [My Copy] Physical review. A, Vol. 38, No. 6. (15 September 1988), pp. 3098-3100. by A. D. Becke posted to ab-initio dft by A_Coletta_Thesis on 2008-09-08 15:01:18 as along with 1 person Lombardo_7
	Self-Consistent Equations Including Exchange and Correlation Effects [My Copy] Physical Review Online Archive (Prola), Vol. 140, No. 4A. (Nov 1965), pp. A1133-A1138. by W. Kohn, L. J. Sham posted to ab-initio dft by A_Coletta_Thesis on 2008-09-08 14:26:41 as along with 6 people eraserxp beloviedo giron rdf and_ped10 eyliu

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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	14
protein	13
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 dft [33 articles] Export

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