A_Coletta_Thesis's ab-initio [89 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
	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
	Quinoline alkaloids as intercalative topoisomerase inhibitors [My Copy] Journal of Molecular Modeling, Vol. 15, No. 12. (1 December 2009), pp. 1417-1426. by Kendall Byler, Chen Wang, William Setzer posted to topoisomerase modeling inhibitors ab-initio by A_Coletta_Thesis on 2009-10-30 23:20:34 as along with 1 group Structural Biology Group TorVergata
	Distributed multipole analysis -- Methods and applications [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 56, No. 5. (1985), pp. 1047-1064. by A. J. Stone, M. Alderton posted to solvent electrostatic ab-initio by A_Coletta_Thesis on 2009-10-30 17:53:23 as along with 1 group Structural Biology Group TorVergata
	A wavelet-based adaptive method for determining eigenstates of electronic systems [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) by Szilvia Nagy, János Pipek posted to wavelet ab-initio by A_Coletta_Thesis on 2009-10-28 19:56:42 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
	Self-consistent perturbation theory of diamagnetism -- I. A gauge-invariant LCAO method for N.M.R. chemical shifts [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 27, No. 4. (1974), pp. 789-807. by Robert Ditchfield posted to perturbation_theory nmr giao chemical_shifts ab-initio by A_Coletta_Thesis on 2009-09-17 15:51:55 as along with 1 person and 1 group ferspa740 Structural Biology Group TorVergata
	Perturbation Theory for the Fock-Dirac Density Matrix [My Copy] Physical Review Online Archive (Prola), Vol. 126, No. 3. (May 1962), pp. 1028-1034. by R. McWeeny posted to perturbation_theory giao ab-initio by A_Coletta_Thesis on 2009-09-17 15:48:09 as along with 1 group Structural Biology Group TorVergata
	Gas-phase 13C chemical shifts in the zero-pressure limit: refinements to the absolute shielding scale for 13C [My Copy] Chemical Physics Letters, Vol. 134, No. 5. (13 March 1987), pp. 461-466. by A. Jameson, C. Jameson posted to chemical_shifts ab-initio by A_Coletta_Thesis on 2009-09-16 17:21:39 as along with 1 group Structural Biology Group TorVergata
	[sup 15]N nuclear magnetic shielding scale from gas phase studies [My Copy] The Journal of Chemical Physics, Vol. 74, No. 1. (1981), pp. 81-88. by Cynthia J. Jameson, A. Keith Jameson, D. Oppusunggu, S. Wille, Patricia M. Burrell, Joan Mason posted to nmr chemical_shifts ab-initio by A_Coletta_Thesis on 2009-09-16 17:20:35 as along with 1 group Structural Biology Group TorVergata
	GIAO-CHF study of magnetic shielding tensors of carbon and nitrogen nuclei in cyano groups [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 497, No. 1-3. (1 February 2000), pp. 189-195. by K. Jackowski posted to nmr giao chemical_shifts ab-initio by A_Coletta_Thesis on 2009-09-16 17:10:10 as along with 1 group Structural Biology Group TorVergata
	Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations [My Copy] Journal of the American Chemical Society, Vol. 112, No. 23. (1 November 1990), pp. 8251-8260. by Krzysztof Wolinski, James F. Hinton, Peter Pulay posted to nmr giao chemical_shifts ab-initio by A_Coletta_Thesis on 2009-09-16 15:36:14 as along with 1 person and 1 group ferspa740 Structural Biology Group TorVergata
	Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations [My Copy] The Journal of Chemical Physics, Vol. 107, No. 4. (1997), pp. 1173-1184. by Jonathan A. Bohmann, Frank Weinhold, Thomas C. Farrar posted to nmr chemical_shifts ab-initio by A_Coletta_Thesis on 2009-09-16 14:46:03 as along with 1 group Structural Biology Group TorVergata
	Hybrid Density Functional Methods Empirically Optimized for the Computation of 13C and 1H Chemical Shifts in Chloroform Solution [My Copy] Journal of Chemical Theory and Computation, Vol. 2, No. 4. (1 July 2006), pp. 1085-1092. by Keith W. Wiitala, Thomas R. Hoye, Christopher J. Cramer posted to nmr chemical_shifts ab-initio by A_Coletta_Thesis on 2009-09-16 14:16:09 as along with 1 group Structural Biology Group TorVergata
	Systematics of the electronic absorption spectra of fused 5–6 ring heterocyclics [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 16, No. 1. (1 February 1970), pp. 22-32. by E. M. Evleth posted to ab-initio indole spectroscopy by A_Coletta_Thesis on 2009-07-22 17:47:23 as along with 1 group Structural Biology Group TorVergata
	On the benzo-derivatives of five-membered heterocycles. Theoretical treatment and UV spectra [My Copy] Journal of Molecular Spectroscopy, Vol. 22, No. 1-4. (1967), pp. 310-324. by F. Momicchioli, A. Rastelli posted to ab-initio indole spectroscopy by A_Coletta_Thesis on 2009-07-22 17:46:50 as along with 1 group Structural Biology Group TorVergata
	Photochemistry of the model phototropic system involving flavines and indoles. III. A spectroscopic study of the polarized luminescence of indoles [My Copy] Journal of the American Chemical Society, Vol. 91, No. 17. (1 August 1969), pp. 4892-4906. by Pill-Soon Song, William E. Kurtin posted to ab-initio indole spectroscopy by A_Coletta_Thesis on 2009-07-22 17:45:50 as along with 1 group Structural Biology Group TorVergata
	Polarized Absorption Spectra of Crystals of Indole and Its Related Compounds [My Copy] Bulletin of the Chemical Society of Japan, Vol. 45, No. 5. (May 1972), pp. 1362-1366. by Yukio Yamamoto, Jiro Tanaka posted to ab-initio indole spectroscopy by A_Coletta_Thesis on 2009-07-22 17:44:14 as along with 1 group Structural Biology Group TorVergata
	On the possible role of a mixed valence--Rydberg state in the fluorescence of indoles [My Copy] The Journal of Chemical Physics, Vol. 67, No. 7. (1977), pp. 3274-3281. by Hans Lami posted to ab-initio indole spectroscopy by A_Coletta_Thesis on 2009-07-22 17:29:21 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
	Density-Functional Studies on the Structure and Vibrational Spectra of Transient Intermediates of p-Benzoquinone [My Copy] The Journal of Physical Chemistry A, Vol. 101, No. 24. (1 June 1997), pp. 4449-4459. by Pothukattil Mohandas, Siva Umapathy posted to ab-initio frequency by A_Coletta_Thesis on 2009-07-05 23:34:08 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
	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
	Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields [My Copy] The Journal of Physical Chemistry, Vol. 99, No. 10. (1 March 1995), pp. 3093-3100. by Guntram Rauhut, Peter Pulay posted to ab-initio frequency scaling by A_Coletta_Thesis on 2009-05-11 15:32:42 as along with 1 group Structural Biology Group TorVergata
	Performance of density functional models to reproduce observed <SUP><FONT SIZE='-1'>13</FONT></SUP>C<SUP><FONT SIZE='-1'>alpha</FONT></SUP> chemical shifts of proteins in solution [My Copy] Journal of Computational Chemistry, Vol. 30, No. 6. (2009), pp. 884-892. by Jorge A. Vila, Héctor A. Baldoni, Harold A. Scheraga posted to ab-initio nmr protein by A_Coletta_Thesis on 2009-03-16 10:48:55 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
	GolP: An atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA. by F. Iori, R. Di Felice, E. Molinari, S. Corni posted to ab-initio force_field parametrization protein surface by A_Coletta_Thesis on 2009-02-06 13:45:21 as along with 1 group Structural Biology Group TorVergata
	On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA. by Anatoliy Volkov, Tibor Koritsanszky, Michal Chodkiewicz, Harry F. King posted to ab-initio chemistry by A_Coletta_Thesis on 2009-02-06 12:37:56 as along with 1 group Structural Biology Group TorVergata
	Self---Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian---Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules [My Copy] The Journal of Chemical Physics, Vol. 56, No. 5. (1972), pp. 2257-2261. by W. J. Hehre, R. Ditchfield, J. A. Pople posted to ab-initio basis_set by A_Coletta_Thesis on 2009-02-04 23:18:49 as along with 1 person and 2 groups mkowa Structural Biology Group TorVergata Femtochemistry_LMU
	Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules [My Copy] The Journal of Chemical Physics, Vol. 54, No. 2. (1971), pp. 724-728. by R. Ditchfield, W. J. Hehre, J. A. Pople posted to ab-initio basis_set chemistry by A_Coletta_Thesis on 2009-02-04 23:16:01 as along with 1 group 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
	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
	cclib: A library for package-independent computational chemistry algorithms [My Copy] Journal of Computational Chemistry, Vol. 29, No. 5. (2008), pp. 839-845. by Noel M. O'Boyle, Adam L. Tenderholt, Karol M. Langner posted to ab-initio chemistry computation software by A_Coletta_Thesis on 2009-01-22 23:37:40 as along with 1 person and 1 group oteri 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
	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
	Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics [My Copy] Physical Review Letters, Vol. 90, No. 23. (June 2003), 238302. by M. Iannuzzi, A. Laio, M. Parrinello posted to ab-initio metadynamics molecular_dynamics by A_Coletta_Thesis on 2009-01-15 11:06:50 as along with 1 person and 1 group and_ped10 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

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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 ab-initio [89 articles] Export

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