Sfoglia per Chimica e Geologia
DFT description of the magnetic properties and electron transfer in dinuclear di-m-oxo bridged manganese complexes
2002 Barone, Vincenzo; Bencini, A.; Gatteschi, D.; Totti, F.
DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
2020 Boussessi, R.; Ceselin, G.; Tasinato, N.; Barone, V.
A diabatic electronic state system to describe the internal conversion of azulene
2017 Banerjee, Shiladitya; Skouteris, Dimitrios; Barone, Vincenzo
Diastereoselectivity and catalytic activity in ruthenium complexes chiral at the metal centre
2014 Zerla, Daniele S.; Rimoldi, Isabella; Cesarotti, Edoardo; Facchetti, Giorgio; Pellizzoni, Michela; Fusè, Marco
Dichroic Properties of Bis-benzoxazolyl-stilbene and Bis-benzoxazolyl-thiophene Dispersed into Oriented Polyethylene Films: a Combined Experimental and Density Functional Theory Approach
2006 Pucci, A; Cappelli, Chiara; S., Bronco; G., Ruggeri
Diels-Alder reactions: An assessment of quantum chemical procedures
1997 Barone, Vincenzo; Arnaud, R.
Different patterns of in vivo pro-oxidant states in a set of cancer- or aging-related genetic diseases
2008 Lloret, A.; Calzone, R.; Dunster, C.; Manini, Paola; D'Ischia, Marco; Degan, P.; Kelly, F.; Pallardo, F. V.; Zatterale, A.; Pagano, G.
Differential cross sections from quantum calculations on coupled ab initio potential energy surfaces and scattering experiments for Cl(2P)+H2 reactions
2003 Balucani, N.; Skouteris, Dimitrios; Cartechini, L.; Capozza, G.; Segoloni, E.; Casavecchia, P.; Alexander, M. H.; Capecchi, G.; Werner, H.
Differential Reactivity of Purified Bioactive Coffee Furans, Cafestol and Kahweol, with Acidic Nitrite: Product Characterization and Factors Controlling Nitrosation Versus Ring-Opening Pathways
2009 M., DE LUCIA; Panzella, Lucia; D., Melck; I., Giudicianni; A., Motta; Napolitano, Alessandra; D'Ischia, Marco
Diffusible melanin-related metabolites are potent inhibitors of lipid peroxidation
1997 Sofia, Memoli; A., Napolitano; D'Ischia, M.; Giovanna, Misuraca; Anna, Palumbo; Giuseppe., Prota
Dihydroxynaphthalene-Based Allomelanins: A Source of Inspiration for Innovative Technological Materials
2022 Lino, Valeria; Manini, Paola
Dimerization of methanimine and its charged species in the atmosphere of Titan and interstellar/cometary ice analogs
2015 Skouteris, Dimitrios; Balucani, Nadia; Faginas Lago, Noelia; Falcinelli, Stefano; Rosi, Marzio
Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2 SCH2 ) to ethylene and acetylene : a comparison with (valence) isoelectronic O3 , SO2 , CH2 OO and CH2 SO
2022 Salta, Zoi; Vega-Teijido, Mauricio; Katz, Aline; Tasinato, Nicola; Barone, Vincenzo; Ventura, Oscar N
DIRECT ATOMIC ORBITAL BASED SELF-CONSISTENT-FIELD CALCULATIONS OF NONLINEAR MOLECULAR-PROPERTIES - APPLICATION TO THE FREQUENCY-DEPENDENT HYPERPOLARIZABILITY OF PARA-NITROANILINE
1993 Agren, H; Vahtras, O; Koch, H; Jorgensen, P; Helgaker, T
A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model
1994 Koch, Henrik; Christiansen, Ove; Kobayashi, Rika; Jørgensen, Poul; Helgaker, Trygve
Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures
2016 Egidi, Franco; Goings, Joshua J.; Frisch, Michael J.; Li, Xiaosong
DIRECT CATALYTIC EFFECT AND FINE MODULATION OF SOLVENT IN THE KETO-ENOL ISOMERIZATION OF AMIDES
1995 Barone, Vincenzo; Adamo, C; Minichino, C.
DIRECT ITERATIVE RPA CALCULATIONS - APPLICATIONS TO ETHYLENE, BENZENE AND CYTOSINE
1988 Jensen, Hja; Koch, H; Jorgensen, P; Olsen, J
Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes
2018 Catte, Andrea; White, Gaye F.; Wilson, Mark R.; Oganesyan, Vasily S.
Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires
2008 S., Lettieri; M., Causà; A., Setaro; F., Trani; Barone, Vincenzo; D., Ninno; P., Maddalena
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