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Mostrati risultati da 1 a 20 di 24
Titolo Tipologia Data di pubblicazione Autore(i) File
Theoretical multilevel approach for studying the photophysical properties of organic dyes in solution 1.1 Articolo in rivista 2010 V., Barone; Bloino, Julien; S., Monti; A., Pedone; Prampolini, Giacomo
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra 1.1 Articolo in rivista 2010 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro; V., Barone
General approach to compute vibrationally resolved one-photon electronic spectra 4.1 Articoli in Atti di convegno 2010 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro; V., Barone
Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies 1.1 Articolo in rivista 2010 Biczysko, MALGORZATA AGNIESZKA; P., Panek; G., Scalmani; Bloino, Julien; V., Barone
A fully automated implementation of VPT2 Infrared intensities 1.1 Articolo in rivista 2010 V., Barone; Bloino, Julien; C. A., Guido; F., Lipparini
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical 1.1 Articolo in rivista 2010 V., Barone; Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA
Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer 1.1 Articolo in rivista 2010 N., Schiccheri; M., Pasquini; G., Piani; G., Pietraperzia; M., Becucci; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Modeling Optical Properties of Fluorophores embedded in different Environments 4.1 Articoli in Atti di convegno 2010 A., Pedone; Bloino, Julien; S., Monti; G., Prampolini; V., Barone
Toward reliable simulations of electronic spectra for large molecular systems 4.1 Articoli in Atti di convegno 2010 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Non-covalent interactions in the gas phase: new insights from experimental and computational spectroscopy 4.1 Articoli in Atti di convegno 2010 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system 1.1 Articolo in rivista 2009 G., Pietraperzia; M., Pasquini; N., Schiccheri; G., Piani; M., Becucci; E., Castellucci; Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems 1.1 Articolo in rivista 2009 V., Barone; Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; F., Santoro
First principle simulation of vibrationally resolved A2B1 X~2A1 electronic transition of phenyl radical 1.1 Articolo in rivista 2009 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; V., Barone
First principle simulation of vibrationally resolvedoptical spectra 4.1 Articoli in Atti di convegno 2009 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; Barone, Vincenzo
Fully integrated approach to compute vibrationally resolvedoptical spectra: from small molecules to macrosystems 4.1 Articoli in Atti di convegno 2009 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; P., Panek; F., Santoro; Barone, Vincenzo
Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study 1.1 Articolo in rivista 2008 F., Santoro; A., Lami; R., Improta; Bloino, Julien; Barone, Vincenzo
Approcci computazionali integrati per simulazioni di processi molecolari. Sviluppi ed applicazioni per lo studio di sistemi molecolari di interesse biologico 4.1 Articoli in Atti di convegno 2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Crescenzi, Orlando; Barone, Vincenzo
Integrated computational approaches for ground and excited state studies for molecular systems of biological interest 4.1 Articoli in Atti di convegno 2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Integrated approaches to compute optical spectra for molecular systems of biological interest 4.1 Articoli in Atti di convegno 2008 Biczysko, MALGORZATA AGNIESZKA; Bloino, Julien; Pavone, Michele; Barone, Vincenzo
Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case 1.1 Articolo in rivista 2008 Bloino, Julien; Biczysko, MALGORZATA AGNIESZKA; Crescenzi, Orlando; Barone, Vincenzo
Mostrati risultati da 1 a 20 di 24
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