Sfoglia per Chimica e Geologia
E T1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
2020 Folkestad, S. D.; Kjonstad, E. F.; Myhre, R. H.; Andersen, J. H.; Balbi, A.; Coriani, S.; Giovannini, T.; Goletto, L.; Haugland, T. S.; Hutcheson, A.; Hoyvik, I. -M.; Moitra, T.; Paul, A. C.; Scavino, M.; Skeidsvoll, A. S.; Tveten, H.; Koch, H.
E-HEME STRUCTURE IN CU,ZN SUPEROXIDE DISMUTASE FROM HAEMOPHILUS DUCREYI BY X-RAY ABSORPTION SPECTROSCOPY. ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
2010 Dangelo, P; Zitolo, A; Pacello, F; Mancini, Giordano; Proux, O; Hazemanne, J. L.; Desideri, D; Battistoni,
Early prediction of spinodal-like relaxation events in supercooled liquid water
2024 Di Fonte, Nico.; Faccio, Chiara; Zanetti-Polzi, Laura; Daidone, Isabella
Editorial
2004 Barone, Vincenzo
EFFECT OF DIFFERENT SHIELDING GROUPS ON THE POLY-ELECTROLYTE BEHAVIOR OF POLYAMINES
1983 Barbucci, R; Casolaro, M; Danzo, N; Barone, Vincenzo; Ferruti, P; Angeloni, A.
Effect of halloysite nanotubes filler on polydopamine properties
2019 Massaro, M.; Armetta, F.; Cavallaro, G.; Chillura Martino, D. F.; Gruttadauria, M.; Lazzara, G.; Riela, S.; D'Ischia, M.
The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He-2 and Ar-2
1999 Hattig, C; Larsen, H; Olsen, J; Jorgensen, P; Koch, H; Fernandez, B; Rizzo, A
The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients
1999 Koch, Henrik; Hättig, Christof; Larsen, Helena; Olsen, Jeppe; Jørgensen, Poul; Fernández, Berta; Rizzo, Antonio
The effect of intermolecular interactions on the electric properties of helium and argon. III - Quantum statistical calculations of the dielectric second virial coefficients
2002 Rizzo, Antonio; Hättig, Christof; Fernández, Berta; Koch, Henrik
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
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