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Mostrati risultati da 592 a 611 di 1.925
Titolo Data di pubblicazione Autori Tipo File
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy 2022 Yang, QinBloino, Julien 1.1 Articolo in rivista
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution 2018 Giovannini, TommasoDel Frate, GianlucaLafiosca, PieroCappelli, Chiara 1.1 Articolo in rivista
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions 2016 GIOVANNINI, TOMMASOCAPPELLI, Chiara + 1.1 Articolo in rivista
Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution 2023 Sepali, ChiaraLafiosca, PieroGómez, SaraGiovannini, TommasoCappelli, Chiara 1.1 Articolo in rivista
Effective generation of molecular cavities in the polarizable continuum model by the DefPol procedure 1999 BARONE, Vincenzo + 1.1 Articolo in rivista
Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route 2017 Egidi, FrancoBaiardi, AlbertoBloino, JulienScalmani, GiovanniBarone, Vincenzo + 1.1 Articolo in rivista
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 2008 J. BLOINOBARONE, Vincenzo + 1.1 Articolo in rivista
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution 2007 J. BLOINOBARONE, Vincenzo + 1.1 Articolo in rivista
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution 2007 BARONE, Vincenzo + 1.1 Articolo in rivista
Effective modeling of intrinsic and environmental effects on the structure and EPR parameters of nitroxides by an integrated QM/MM/PCM approach 2000 BARONE, Vincenzo + 1.1 Articolo in rivista
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects 2011 CAPPELLI, ChiaraBARONE, Vincenzo + 1.1 Articolo in rivista
Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect 2013 BARONE, VincenzoChiara Cappelli + 1.1 Articolo in rivista
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects 2019 Cappelli, ChiaraChandramouli, BalasubramanianGiovannini, TommasoLafiosca, PieroBarone, Vincenzo 1.1 Articolo in rivista
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects 2019 Giovannini, TommasoLafiosca, PieroChandramouli, BalasubramanianBarone, VincenzoCappelli, Chiara 1.1 Articolo in rivista
Effects of Fluorine Substitution on the Microsolvation of Aromatic Azines: The Microwave Spectrum of 3-Fluoropyridine-Water 2016 Spada, Lorenzo + 1.1 Articolo in rivista
Effects of lipoic acid, caffeic acid and a synthesized lipoyl-caffeic conjugate on human hepatoma cell lines 2011 D'Ischia M. + 1.1 Articolo in rivista
Effects of the pathological Q212P mutation on human prion protein non-octarepeat copper-binding site 2012 MANCINI, GIORDANO + 1.1 Articolo in rivista
Effects of walnut husk washing waters and their phenolic constituents on horticultural species 2012 d'Ischia M. + 1.1 Articolo in rivista
An efficient algorithm for Cholesky decomposition of electron repulsion integrals 2019 Folkestad S. D.Kjonstad E. F.Koch H. 1.1 Articolo in rivista
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2− 2021 Giovannini T.Egidi F. + 1.1 Articolo in rivista
Mostrati risultati da 592 a 611 di 1.925
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