Sfoglia per Chimica e Geologia
Effect of metal ions on the kinetics of tyrosine oxidation catalyzed by tyrosinase
1985 Palumbo, A.; Misuraca, G.; D'Ischia, M.; Prota, G.
Effect of metal ions on the rearrangement of dopachrome
1987 Palumbo, A.; D'Ischia, M.; Misuraca, G.; Prota., G.
Effect of the Environment on Vibrational Infrared and Circular Dichroism Spectra of (S)-Proline
2005 Cappelli, Chiara; S., Monti; A., Rizzo
Effect of the Zn2+ and Hg2+ Ions on the Structure of Liquid Water
2011 Migliorati, V; Mancini, Giordano; Chillemi, G; Zitolo, A; Dangelo, P.
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy
2022 Yang, Qin; Bloino, Julien
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution
2018 Giovannini, Tommaso; Del Frate, Gianluca; Lafiosca, Piero; Cappelli, Chiara
An Effective Fully Polarizable QM/MM Approach to Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solutions
2016 Giovannini, Tommaso; Olszowka, Marta; Cappelli, Chiara
Effective fully polarizable QM/MM approaches to compute Raman and Raman Optical Activity spectra in aqueous solution
2023 Sepali, Chiara; Lafiosca, Piero; Gómez, Sara; Giovannini, Tommaso; Cappelli, Chiara
Effective generation of molecular cavities in the polarizable continuum model by the DefPol procedure
1999 Pomelli, C. S.; Tomasi, J.; Cossi, M.; Barone, Vincenzo
Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route
2017 Egidi, Franco; Williams-Young, David B.; Baiardi, Alberto; Bloino, Julien; Scalmani, Giovanni; Frisch, Michael J.; Li, Xiaosong; 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
2008 Santoro, F.; Lami, A.; Improta, R.; Bloino, J.; Barone, Vincenzo
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
2007 Santoro, F.; Improta, R.; Lami, A.; Bloino, J.; Barone, Vincenzo
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
2007 F., Santoro; R., Improta; A., Lami; Barone, Vincenzo
Effective modeling of intrinsic and environmental effects on the structure and EPR parameters of nitroxides by an integrated QM/MM/PCM approach
2000 Improta, R.; DI MATTEO, A.; Barone, Vincenzo
Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects
2011 Santoro, F; Cappelli, Chiara; Barone, Vincenzo
Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect
2013 Lin, Na; Barone, Vincenzo; Zhao, Xian; Ruud, Kenneth; Santoro, Fabrizio; Cappelli, Chiara
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects
2019 Cappelli, Chiara; Chandramouli, Balasubramanian; Giovannini, Tommaso; Lafiosca, Piero; Barone, Vincenzo
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects
2019 Giovannini, Tommaso; Lafiosca, Piero; Chandramouli, Balasubramanian; Barone, Vincenzo; Cappelli, Chiara
Effects of Fluorine Substitution on the Microsolvation of Aromatic Azines: The Microwave Spectrum of 3-Fluoropyridine-Water
2016 Calabrese, Camilla; Gou, Qian; Spada, Lorenzo; Maris, Assimo; Caminati, Walther; Melandri, Sonia
Effects of lipoic acid, caffeic acid and a synthesized lipoyl-caffeic conjugate on human hepatoma cell lines
2011 Guerriero, E.; Sorice, A.; Capone, F.; Costantini, S.; Palladino, P.; D'Ischia, M.; Castello, G.
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