Tag tddft [48 articles] Export

Recent papers classified by the tag tddft.

	Introduction to theory/modeling methods in photosynthesis [My Copy] Photosynthesis Research, Vol. 102, No. 2. (1 December 2009), pp. 437-441. by Francesco Buda posted to tddft photosynthesis by beloviedo on 2009-12-02 19:57:09 as
	Time-dependent local-density approximation in real time [My Copy] Physical Review B, Vol. 54, No. 7. (Aug 1996), pp. 4484-4487. by K. Yabana, G. F. Bertsch posted to tddft kick by beloviedo on 2009-12-02 19:01:26 as
	Critique of the foundations of time-dependent density-functional theory [My Copy] Physical Review A (Atomic, Molecular, and Optical Physics), Vol. 75, No. 2. (2007), 022513. by J. Schirmer, A. Dreuw posted to tddft by schumi on 2009-10-15 11:23:42 as
	Improved density functional theory results for frequency-dependent polarizabilities, by the use of an exchange-correlation potential with correct asymptotic behavior [My Copy] The Journal of Chemical Physics, Vol. 105, No. 8. (1996), pp. 3142-3151. by S. J. A. van Gisbergen, V. P. Osinga, O. V. Gritsenko, R. van Leeuwen, J. G. Snijders, E. J. Baerends posted to tddft adf by loison on 2009-09-04 14:09:25 as along with 1 person eraserxp
	A density-functional-theory study of bacteriochlorophyll b [My Copy] Phys. Chem. Chem. Phys., Vol. 5, No. 19. (2003), pp. 4265-4271. by Dage Sundholm posted to tddft spectra dft bacteriochlorophyll by beloviedo on 2009-09-02 16:43:48 as
	Density functional theory calculations of the visible spectrum of chlorophyll a [My Copy] Chemical Physics Letters, Vol. 302, No. 5-6. (26 March 1999), pp. 480-484. by D. Sundholm posted to tddft spectra dft chlorophylls by beloviedo on 2009-09-02 16:39:56 as
	Computational Study on Spectral Properties of the Selected Pigments from Various Photosystems: Structure−Transition Energy Relationship [My Copy] The Journal of Physical Chemistry A, Vol. 111, No. 26. (1 July 2007), pp. 5864-5878. by Zuzana Vokačova, Jaroslav V. Burda posted to tddft spectrum photosynthesis chlorophylls bacteriochlorophylls by beloviedo on 2009-08-12 17:45:03 as
	Time-dependent quantum transport: A practical scheme using density functional theory [My Copy] Physical Review B, Vol. 72, No. 3. (Jul 2005), 035308. by S. Kurth, G. Stefanucci, C. O. Almbladh, A. Rubio, E. K. U. Gross posted to tddft transport by leonhardmayrhofer on 2009-07-16 10:17:56 as
	Time-dependent Hartree--Fock schemes for analytical evaluation of the Raman intensities [My Copy] The Journal of Chemical Physics, Vol. 115, No. 14. (2001), pp. 6293-6299. by Olivier Quinet, Benoît Champagne posted to tddft by henk_eshuis on 2009-06-25 18:25:25 as
	Accurate Simulation of Optical Properties in Dyes [My Copy] Accounts of Chemical Research, Vol. 0, No. 0. (0000) by Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini, Carlo Adamo posted to tddft by loison on 2009-06-19 14:02:17 as along with 2 people and 1 group carlosjavierna samjlord moernerlab
	Excitation Energies in Time-Dependent (Current-) Density-Functional Theory: A Simple Perspective [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by C. A. Ullrich posted to tddft by loison on 2009-06-11 10:46:41 as along with 1 person henk_eshuis
	Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene [My Copy] The Journal of Chemical Physics, Vol. 127, No. 8. (2007), 084103. by Masanori Miura, Yuriko Aoki, Benoît Champagne posted to tddft by loison on 2009-05-19 15:36:38 as
	Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 121, No. 5. (1 December 2008), pp. 307-312. by Rodolphe Pollet, Valérie Brenner posted to peptides tddft by loison on 2009-04-01 09:21:36 as
	A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application [My Copy] Phys. Chem. Chem. Phys. (2009) by Hirotoshi Hirai, Osamu Sugino posted to dft tddft unread by Fortran on 2009-03-30 19:09:35 as
	Microsolvation Effects on the Optical Properties of Crystal Violet [My Copy] Chemistry - A European Journal, Vol. 14, No. 24. (2008), pp. 7351-7357. by Claire Loison, Rodolphe Antoine, Michel Broyer, Philippe Dugourd, Julien Guthmuller, Daniel Simon posted to cv tddft by loison on 2009-03-24 09:21:23 as
	A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states [My Copy] The Journal of Chemical Physics, Vol. 130, No. 5. (2009) by Mary A. Rohrdanz, Katie M. Martins, John M. Herbert posted to tddft by loison on 2009-03-23 10:48:19 as along with 1 person henk_eshuis
	Theoretical investigation on intramolecular electron transfer in polypeptides [My Copy] Chemical Physics Letters, Vol. 440, No. 4-6. (08 June 2007), pp. 302-307. by N. Santhanamoorthi, P. Kolandaivel, K. Senthilkumar posted to charge-transfer peptides tddft by loison on 2009-03-09 15:00:55 as
	Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability [My Copy] The Journal of Chemical Physics, Vol. 129, No. 4. (2008) by Kyrill, Sergio Tafur, Artëm E. Masunov posted to hyperpolarizability pna tddft theory by loison on 2009-01-23 14:39:01 as along with 1 person Gershom
	Exact-exchange density functional theory for hyperpolarizabilities [My Copy] The Journal of Chemical Physics, Vol. 127, No. 17. (2007) by Denis Bokhan, Rodney J. Bartlett posted to calculations hyperpolarizability tddft theory by loison on 2009-01-05 14:45:20 as
	Rydberg energies using excited state density functional theory [My Copy] The Journal of Chemical Physics, Vol. 129, No. 12. (2008) by Chiao L. Cheng, Qin Wu, Troy Van Voorhis posted to edft tddft theory by loison on 2008-12-15 10:07:39 as
	Is time-dependent density functional theory formally exact? [My Copy] (3 Apr 2006) by J. Schirmer, A. Dreuw posted to tddft by leonardobernasconi on 2008-11-12 13:59:23 as
	Efficient Formalism for Large-Scale Ab Initio Molecular Dynamics based on Time-Dependent Density Functional Theory [My Copy] Physical Review Letters, Vol. 101, No. 9. (2008) by J. L. Alonso, X. Andrade, P. Echenique, F. Falceto, Prada D. Gracia, A. Rubio posted to dft md tddft by kas on 2008-09-02 13:40:01 as along with 1 person Diego_Prada
	Turbo charging time-dependent density-functional theory with Lanczos chains [My Copy] The Journal of Chemical Physics, Vol. 128, No. 15. (2008), 154105. by Dario Rocca, Ralph Gebauer, Yousef Saad, Stefano Baroni posted to linear-response tddft by cgsanchez on 2008-07-15 21:47:26 as along with 1 person beloviedo
	Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes [My Copy] The Journal of Chemical Physics, Vol. 124, No. 20. (2006) by Denis Jacquemin, Michaël Bouhy, Eric A. Perpète posted to tddft by loison on 2008-05-06 09:10:44 as
	Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations [My Copy] Proceedings of the National Academy of Sciences, Vol. 104, No. 24. (12 June 2007), pp. 9931-9936. by F. Santoro, V. Barone, R. Improta posted to tddft by loison on 2008-05-05 12:26:09 as
	Failure of density-functional theory and time-dependent density-functional theory for large extended pi systems [My Copy] The Journal of Chemical Physics, Vol. 117, No. 12. (2002), pp. 5543-5549. by Zheng L. Cai, Karina Sendt, Jeffrey R. Reimers posted to lc-tddft tddft by loison on 2008-04-29 09:24:28 as
	Quantum chemistry of the excited state: 2005 overview [My Copy] Journal of Molecular Structure: THEOCHEM In Proceedings of the 30th International Congress of Theoretical Chemists of Latin Expression, Vol. 729, No. 1-2. (16 September 2005), pp. 99-108. by Luis Serrano-Andrés, Manuela Merchán posted to tddft by loison on 2008-04-28 10:45:20 as
	Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution [My Copy] The Journal of Chemical Physics, Vol. 119, No. 12. (2003), pp. 5818-5827. by Roberto Cammi, Luca Frediani, Benedetta Mennucci, Kenneth Ruud posted to pna tddft theory by loison on 2008-03-25 12:01:58 as
	Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model [My Copy] The Journal of Chemical Physics, Vol. 124, No. 9. (2006) by Giovanni Scalmani, Michael J. Frisch, Benedetta Mennucci, Jacopo Tomasi, Roberto Cammi, Vincenzo Barone posted to pna tddft theory by loison on 2008-03-14 11:26:36 as
	Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation [My Copy] Chemical Physics Letters, Vol. 448, No. 1-3. (5 November 2007), pp. 3-6. by Denis Jacquemin, Eric A. Perpete, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo posted to pcm solvation tddft theory by loison on 2008-03-14 11:12:56 as
	Towards the understanding of the chromatic behaviour of triphenylmethane derivatives [My Copy] Chemical Physics, Vol. 335, No. 2-3. (20 June 2007), pp. 177-186. by Julien Preat, Denis Jacquemin, Valerie Wathelet, Jean-Marie Andre, Eric A. Perpete posted to crystalviolet dft optical tddft theory by loison on 2008-03-14 10:06:00 as
	Time-dependent density-functional theory for ultrafast interband excitations [My Copy] (19 Sep 2007) by V. Turkowski, C. A. Ullrich posted to tddft by rexgodby on 2007-10-06 13:44:23 as
	Comment on "Critique of the foundations of time-dependent density functional theory" [Phys. Rev.A. 75, 022513 (2007)] [My Copy] (28 Sep 2007) by Neepa T. Maitra, Kieron Burke, Robert van Leeuwen posted to tddft by rexgodby on 2007-10-06 13:43:58 as
	Implementation of time-dependent density functional response equations [My Copy] Computer Physics Communications, Vol. 118, No. 2-3. (May 1999), pp. 119-138. by S. J. A. van Gisbergen, J. G. Snijders, E. J. Baerends posted to adf crystalviolet tddft triazole by loison on 2007-06-28 16:46:35 as
	Electronic structures and spectra of porphyrin with fused benzoheterocycles: DFT and TDDFT-PCM investigations [My Copy] International Journal of Quantum Chemistry, Vol. 107, No. 7. (2007), pp. 1614-1623. by Yulan Zhu, Shuyu Zhou, Yuhe Kan, Zhongmin Su posted to porphyrin tddft by loison on 2007-06-12 10:29:21 as
	Study of electronic spectra of free-base porphin and Mg-porphin: Comprehensive comparison of variety of <I>ab initio</I>, DFT, and semiempirical methods [My Copy] Journal of Computational Chemistry, Vol. 26, No. 3. (2005), pp. 294-303. by Josef ?eda, Jaroslav V. Burda, Jerzy Leszczynski posted to porphin tddft by loison on 2007-05-16 14:11:34 as
	Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin [My Copy] The Journal of Chemical Physics, Vol. 111, No. 6. (1999), pp. 2499-2506. by S. J. A. van Gisbergen, A. Rosa, G. Ricciardi, E. J. Baerends posted to porphin tddft by loison on 2007-05-16 13:32:01 as
	Time-dependent density functional theory for efficient calculations of dynamic (hyper)polarizabilities [My Copy] (25 Jan 2007) by Xavier Andrade, Silvana Botti, Miguel A. L. Marques, Angel Rubio posted to tddft by emilyt on 2007-02-20 22:00:07 as
	Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale--Kohn functional [My Copy] The Journal of Chemical Physics, Vol. 120, No. 18. (2004), pp. 8353-8363. by M. van Faassen, P. L. de Boeij posted to tryptophan theory tddft by loison on 2007-01-17 11:42:18 as
	Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory [My Copy] Journal of Computational Chemistry, Vol. 21, No. 16. (2000), pp. 1511-1523. by S. J. A. van Gisbergen, Fonseca C. Guerra, E. J. Baerends posted to theory tddft hyperpolarizability adf by loison on 2007-01-17 11:19:37 as
	Hyperpolarizabilities of para-nitroaniline and bis[4-(dimethylamino)phenyl] squaraine: The effects of functional/basis set based on TDDFT–SOS method [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 773, No. 1-3. (30 October 2006), pp. 9-14. by G. Yang, S. Shi, W. Guan, L. Fang, Z. Su posted to theory tddft pna hyperpolarizability by loison on 2007-01-17 11:07:46 as
	Time-dependent density functional theory for molecules in liquid solutions [My Copy] The Journal of Chemical Physics, Vol. 115, No. 10. (2001), pp. 4708-4717. by Maurizio Cossi, Vincenzo Barone posted to solvent tddft by loison on 2006-10-24 14:11:43 as
	Linear and Nonlinear Optical Response of Aromatic Amino Acids: A Time-Dependent Density Functional Investigation [My Copy] J. Phys. Chem. A, Vol. 110, No. 32. (17 August 2006), pp. 9967-9973. by J. Guthmuller, D. Simon posted to hyperpolarizability tddft theory by loison on 2006-09-25 13:52:21 as along with 1 person dsimon
	Time-Dependent Density Functional Theory Description of On-Site Electron Repulsion and Ligand Field Effects in the Optical Spectrum of Hexaaquoruthenium(II) in Solution [My Copy] J. Phys. Chem. B, Vol. 109, No. 24. (23 June 2005), pp. 12222-12226. by L. Bernasconi, M. Sprik posted to optical tddft theory by loison on 2006-09-21 13:51:51 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 solvent tddft theory by loison on 2006-09-15 11:41:23 as along with 1 person A_Coletta_Thesis
	TDDFT investigation of the optical properties of cyanine dyes [My Copy] Chemical Physics Letters, Vol. 425, No. 1-3. (3 July 2006), pp. 105-109. by Benoit Champagne, Maxime Guillaume, Freddy Zutterman posted to excitedstate tddft theory by loison on 2006-09-15 11:29:42 as
	Computational and spectroscopic studies concerning the solvatochromic behavior of 1,3-disubstituted azulenes [My Copy] International Journal of Quantum Chemistry, Vol. 106, No. 11. (2006), pp. 2331-2338. by Anna Blice-Baum, Aaron Van Dyke, Ian Sigmon, et al.Alan E. Salter, Andrzej Wierzbicki, Y. Pocker, Greg T. Spyridis posted to excitedstate solvent tddft theory by loison on 2006-09-15 10:17:45 as
	A time-dependent density functional theory investigation on the nature of the electronic transitions involved in the nonlinear optical response of [Ru(CF3CO2)3T] (T = 4'-(C6H4-p-NBu2)-2,2':6',2”-terpyridine). [My Copy] Dalton Trans, No. 6. (14 February 2006), pp. 852-859. by F. De Angelis, S. Fantacci, A. Sgamelotti, et al.F. Cariati, D. Roberto, F. Tessore, R. Ugo posted to hyperpolarizability tddft theory by loison on 2006-09-12 11:23:49 as

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theory	16
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solvent	3
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crystalviolet	2
excitedstate	2
optical	2
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photosynthesis	2
porphin	2
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bacteriochlorophyll	1
bacteriochlorophylls	1
calculations	1
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kick	1
lc-tddft	1
linear-response	1
md	1
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quantum-chemistry	1
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