CACELLI, IVO Statistiche

CACELLI, IVO  

DIPARTIMENTO DI CHIMICA E CHIMICA INDUSTRIALE  

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A density functional study of open-shell cyclopentadienyl-molybdenum(II) complexes. A comparison of stabilizing factors: Spin-pairing, Mo-X pi bonding, and release of steric pressure 1-gen-2000 Cacelli, Ivo; Poli, R; Quadrelli, Ea; Rizzo, A; Smith, Km
A two-state computational investigation of the methane C-H and ethane C-C oxidative addition to [CpM(PH$_3$]n+ (M=Co,Rh,Ir; n=0,1) 1-gen-2006 A., Petit; P., Richard; Cacelli, Ivo; R., Poli
Ab initio calculations of the Franck-Condon factors for ionization of HF and DF in the X 2Pi and A 2Sigma+ states 1-gen-1989 Cacelli, Ivo
Absorption and electroabsorption spectra of [(NH3)5Ru-(4,4'-bipyridine)-Ru(NH3)5]4+ in water by ab initio calculations 1-gen-2001 Cacelli, Ivo; Ferretti, A; Toniolo, A.
Accuracy of quantum mechanically derived force-fields parameterized from dispersion-corrected DFT data: the benzene dimer as a prototype for aromatic interactions 1-gen-2015 Prampolini, Giacomo; Livotto, Paolo Roberto; Cacelli, Ivo
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles 1-gen-2019 Cacelli, Ivo; Lipparini, Filippo; Greff da Silveira, Leandro; Jacobs, Matheus; Livotto, Paolo Roberto; Prampolini, Giacomo
Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: setup and validation 1-gen-2009 V., Barone; Cacelli, Ivo; A. FERRETTI AND G., Prampolini
An automated approach for the parameterization of accurate intermolecular force-fields. Pyridine as a case study 1-gen-2012 Cacelli, Ivo; Cimoli, A; Livotto P., R; Prampolini, G.
An improved optical potential for many body Green's Function calculations : LiH and H2O 1-gen-1980 Cacelli, Ivo; Moccia, R; Carravetta, V.
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets 1-gen-2011 Barone, V; Cacelli, Ivo; Ferretti, A; Monti, S; Prampolini, G.
Analysis of Electron Transfer in Substituted Biphenylmethane 1-gen-2003 Cacelli, Ivo; Ferretti, Alessandro; Girlanda, Michele; Macucci, Massimo
Angular distribution of photoelectrons from two-photon ionization in molecules : H2O 1-gen-1990 Cacelli, Ivo; Carravetta, V; Rizzo, A; Moccia, Roberto
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 1-gen-2005 Cacelli, Ivo; G., Prampolini; Tani, Alessandro
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 1-gen-2005 Cacelli, Ivo; G., Prampolini; Tani, Alessandro
BALOO: A fast and versatile code for accurate multireference variational/perturbative calculations 1-gen-2015 Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo; Barone, Vincenzo
Banana-shaped molecules peculiarly oriented in a magnetic field: 2H NMR spectroscopy and Quantum Mechanical calculations 1-gen-2007 Domenici, Valentina; CARLO ALBERTO, Veracini; KATALIN FODOR, Csorba; Giacomo, Prampolini; Cacelli, Ivo; Andrjia, Lebar; Bostjan, Zalar
BASIS SET AND GAUGE DEPENDENCE OF ABINITIO RADIATIVE LIFETIMES FOR THE A 2-SIGMA+ STATE OF THE HF+ MOLECULE 1-gen-1990 Cacelli, Ivo
CALCULATION OF THE DIFFERENTIAL 2-PHOTON IONIZATION CROSS-SECTION OF H2S 1-gen-1995 Cacelli, Ivo; Carravetta, V; Rizzo, A; Moccia, Roberto
Calculation of the differential photoionization cross section of formaldehyde 1-gen-2001 Cacelli, Ivo; Moccia, Roberto; Montuoro, R.
Calculation of the differential photoionization cross section of HF 1-gen-1996 Cacelli, Ivo; Carravetta, V.