I. Cacelli

发表

Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations.

I. Cacelli, G. Cinacchi, G. Prampolini, 2004, Journal of the American Chemical Society.

Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane Oligomers.

I. Cacelli, G. Prampolini, L. Evangelisti, 2014, Journal of chemical theory and computation.

A two-state computational investigation of methane C--H and ethane C--C oxidative addition to [CpM(PH3)]n+ (M = Co, Rh, Ir; n = 0, 1).

I. Cacelli, A. Petit, P. Richard, 2006, Chemistry.

Orbital splitting and pairing energy in open-shell organometallics : A study of two families of 16-electron complexes [Cp2M] (M = Cr, Mo, W) and [CpM(PH3)] (M = Co, Rh, Ir)

I. Cacelli, R. Poli, 2005 .

Unraveling the interplay of different contributions to the stability of the quinhydrone dimer

I. Cacelli, G. Prampolini, V. Barone, 2014 .

Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms

I. Cacelli, G. Prampolini, Javier Cerezo, 2018, Theoretical Chemistry Accounts.

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions.

I. Cacelli, G. Prampolini, P. Livotto, 2015, Journal of chemical theory and computation.

The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals.

I. Cacelli, V. Barone, A. Ferretti, 2018, Physical chemistry chemical physics : PCCP.

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.

I. Cacelli, G. Prampolini, V. Barone, 2017, The Journal of chemical physics.

Gaussian Type Orbitals basis sets for the calculation of continuum properties in molecules: the differential photoionization cross section of acetylene

I. Cacelli, A. Rizzo, R. Moccia, 2000 .

Performance of polynomial Gaussian functions in describing the molecular electronic continuum

I. Cacelli, 1997 .

Calculation of Photoionization Cross Section: An Overview

I. Cacelli, A. Rizzo, V. Carravetta, 1992 .

A General Treatment to Study Molecular Complexes Stabilized by Hydrogen‐, Halogen‐, and Carbon‐Bond Networks: Experiment and Theory of (CH 2 F 2 ) n ⋅⋅⋅(H 2 O) m

I. Cacelli, G. Prampolini, L. Evangelisti, 2019, Angewandte Chemie.

A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2 F2 )n ⋅⋅⋅(H2 O)m.

I. Cacelli, G. Prampolini, L. Evangelisti, 2019, Angewandte Chemie.

Photoionization cross section calculations of HCl by the Stieltjes technique: Effect of the channel coupling

I. Cacelli, V. Carravetta, R. Moccia, 1986 .

Photoionisation cross section calculations using Dyson amplitudes: results for Ne

I. Cacelli, V. Carravetta, R. Moccia, 1983 .

Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach

I. Cacelli, G. Prampolini, A. Ferretti, 2016, Theoretical Chemistry Accounts.

Intermolecular interactions in eumelanins: a computational bottom-up approach. I. small building blocks

I. Cacelli, G. Prampolini, A. Ferretti, 2015 .

Calculation of the intermolecular energy of large molecules by a fragmentation scheme: Application to the 4-n-pentyl-4′- cyanobiphenyl (5CB) dimer

Claudio Amovilli, Ivo Cacelli, Silvio Campanile, 2002 .

Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations.

Ivo Cacelli, Giacomo Prampolini, I. Cacelli, 2007, Journal of chemical theory and computation.

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.

F. Lipparini, I. Cacelli, G. Prampolini, 2019, The Journal of chemical physics.

Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles.

I. Cacelli, G. Prampolini, M. Jacobs, 2018, Journal of chemical theory and computation.

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.

I. Cacelli, G. Prampolini, M. Campetella, 2016, Journal of chemical theory and computation.

Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-Like Complexes: A Multilayered Computational Study.

I. Cacelli, G. Prampolini, V. Barone, 2014, Journal of chemical theory and computation.

Theoretical study of the dissociation of the HF+ and DF+ ions in the B 2Σ+ state by classical trajectories

I. Cacelli, 1988 .

Molecular differential photoionization cross‐section calculations with L2 basis functions in the random‐phase approximation. Results for H2O

I. Cacelli, V. Carravetta, R. Moccia, 1992 .

Continuum by L2 Methods: Molecular Photoionization Cross Section

I. Cacelli, A. Rizzo, V. Carravetta, 1990 .

Two-photon ionization calculations, results for H2O

I. Cacelli, A. Rizzo, V. Carravetta, 1989 .

Two‐photon ionization cross section calculation for H2O

I. Cacelli, A. Rizzo, V. Carravetta, 1988 .

Photoionisation cross section calculations for H2O and NH3 by one-center expansion and Sticltjies technique

I. Cacelli, V. Carravetta, R. Moccia, 1984 .

Modified virtual orbitals for CI calculations of energy splitting in organic diradicals.

I. Cacelli, G. Prampolini, V. Barone, 2009, Physical chemistry chemical physics : PCCP.

Gaussian-type-orbital basis sets for the calculation of continuum properties in molecules: The differential photoionization cross section of molecular nitrogen

I. Cacelli, A. Rizzo, R. Moccia, 1998 .

Molecular photoionization cross sections and asymmetry parameters by L2 basis functions calculations: H2O

I. Cacelli, V. Carravetta, R. Moccia, 1986 .

Two-photon transition probability calculations: electronic transitions in methane

I. Cacelli, A. Rizzo, V. Carravetta, 1986 .

Two photon bound-bound electronic transition calculations in molecules

I. Cacelli, A. Rizzo, V. Carravetta, 1986 .

Transition probability and photoionisation cross section calculations for CH4 and HF by one-centre expansion and Stieltjes technique

I. Cacelli, V. Carravetta, R. Moccia, 1985 .

Electronic properties by green's function calculations. Renormalized optical potential results: Ne, Ar, HF, H2O, NH3

I. Cacelli, V. Carravetta, R. Moccia, 1982 .

Outer shell ionization potentials for ethane by a many-body Green's function method

I. Cacelli, V. Carravetta, R. Moccia, 1981 .

An improved optical potential for many-electron green's function calculation: LiH and H2O

I. Cacelli, V. Carravetta, R. Moccia, 1980 .

Oligomers based on weak hydrogen bond networks: a rotational study of the tetramer of difluoromethane.

I. Cacelli, G. Prampolini, L. Evangelisti, 2014, Chemical communications.

The calculation of photoionisation cross sections of simple polyatomic molecules by L2 methods

I. Cacelli, A. Rizzo, R. Moccia, 1991 .

Torsional Barriers and Correlations between Dihedrals in p-Polyphenyls

I. Cacelli, G. Prampolini, 2003 .

Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation.

I. Cacelli, G. Prampolini, V. Barone, 2009, The Journal of chemical physics.

Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach.

I. Cacelli, G. Prampolini, V. Barone, 2011, Physical chemistry chemical physics : PCCP.

BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations.

I. Cacelli, G. Prampolini, V. Barone, 2015, Journal of chemical theory and computation.

Theoretical Study of the 15- and 17-Electron Structures of Cyclopentadienylchromium(III) and Cyclopentadienylmolybdenum(III) Complexes. Dichloride and Dimethyl Compounds

I. Cacelli, A. Rizzo, R. Poli, 1997 .

Kinetics and Equilibria of Nickel(II)−Schiff Base Adducts Formation

I. Cacelli, L. Carbonaro, Piero La Pegna, 2002 .

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets.

I. Cacelli, G. Prampolini, V. Barone, 2011, Journal of chemical theory and computation.

Calculation of the differential photoionization cross-section of PH3

I. Cacelli, Vincenzo Carravetta, 1999 .

Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations.

I. Cacelli, G. Prampolini, A. Tani, 2005, The journal of physical chemistry. B.

Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study.

I. Cacelli, G. Prampolini, V. Barone, 2013, Journal of chemical theory and computation.

Theoretical study of building blocks for molecular switches based on electrically induced conformational changes

I. Cacelli, A. Ferretti, M. Macucci, 2006 .

Basis set and gauge dependence of ab initio radiative lifetimes for the A 2Σ+ state of the HF+ molecule

I. Cacelli, 1990 .

Ab initio calculation of the Franck-Condon factors for ionization of HF and DF to X 2Π and A 2Σ+ states

I. Cacelli, 1989 .

Differential photoionization cross section calculation of ? in the random phase approximation

I. Cacelli, Vincenzo Carravetta, 1996 .

Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations

I. Cacelli, G. Cinacchi, G. Prampolini, 2007 .

Computer Simulation of Mesogens with AB Initio Interaction Potentials

I. Cacelli, G. Cinacchi, G. Prampolini, 2004 .

Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control

I. Cacelli, G. Prampolini, A. Ferretti, 2017, Scientific Reports.

Noncovalent Interactions in the Catechol Dimer

I. Cacelli, G. Prampolini, V. Barone, 2017, Biomimetics.

Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.

I. Cacelli, G. Prampolini, V. Barone, 2017, Physical chemistry chemical physics : PCCP.

Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study.

I. Cacelli, G. Prampolini, V. Barone, 2013, Journal of chemical theory and computation.

Gaussian type orbital basis sets for the calculation of continuum properties in molecules: The photoionization cross section of H2

I. Cacelli, A. Rizzo, R. Moccia, 1993 .

Stability of the nematic phase of 4-n-pentyl-4'-cyanobiphenyl studied by computer simulation using a hybrid model

I. Cacelli, G. Prampolini, A. Tani, 2002 .

Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy.

I. Cacelli, G. Prampolini, Jianping Wang, 2014, The journal of physical chemistry. B.

Response function study of CO photoionization: ab initio SCF and density functional results

I. Cacelli, P. Decleva, M. Stener, 2001 .

Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: a computational study of solvatochromism in pyrimidine.

I. Cacelli, G. Prampolini, A. Ferretti, 2015, The journal of physical chemistry. A.

Solvent effect on the optical properties of [(NH3)5Ru–pyrazine]+m (m=2,3) complexes by ab initio calculations

I. Cacelli, A. Ferretti, 1998 .

Modeling benzene with single-site potentials from ab initio calculations: a step toward hybrid models of complex molecules.

I. Cacelli, G. Cinacchi, G. Prampolini, 2004, The Journal of chemical physics.

Sensors for DNA detection: theoretical investigation of the conformational properties of immobilized single-strand DNA.

I. Cacelli, G. Prampolini, V. Barone, 2009, Physical chemistry chemical physics : PCCP.

O 1s --> sigma* resonance in O2: inadequacy of only two exchange-split components.

R. Cimiraglia, I. Cacelli, K. Prince, 2002, Physical Review Letters.

DIFFERENTIAL PHOTOIONIZATION CROSS SECTION CALCULATIONS FOR HI USING THE RANDOM-PHASE APPROXIMATION WITH L2 BASIS FUNCTIONS

I. Cacelli, R. Moccia, 1996 .

I/V characteristics of a molecular switch

I. Cacelli, A. Ferretti, M. Macucci, 2007 .

Independent Electron Models: Hartree-Fock for Many-Electron Atoms

I. Cacelli, E. Clementi, V. Sonnad, 1989 .

Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

I. Cacelli, G. Prampolini, A. Ferretti, 2012, Theoretical Chemistry Accounts.

How the Odd-Even Effects on the Inter-Molecular Potentials Propagate to the Order Parameter in the 4-Cyano-4′n-Alkylbiphenyl Series

I. Cacelli, G. Prampolini, A. Tani, 2007 .

Force‐field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases

Ivo Cacelli, Giacomo Prampolini, Carlo Federico Lami, 2009, J. Comput. Chem..

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.

Vincenzo Barone, Daniele Licari, Ivo Cacelli, 2013, Physical chemistry chemical physics : PCCP.

The photodissociation of dimethylnitrosamine studied by classical trajectories on ab initio potential energy surfaces

I. Cacelli, A. Ferretti, M. Persico, 1991 .

Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation.

I. Cacelli, G. Prampolini, J. Vilhena, 2021, Journal of chemical theory and computation.

Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach.

I. Cacelli, V. Barone, A. Ferretti, 2014, The journal of physical chemistry. B.

Transport properties of binuclear metal complexes of the VIII group using a simplified NEGF-DFT approach.

I. Cacelli, V. Barone, A. Ferretti, 2013, Physical chemistry chemical physics : PCCP.

An automated approach for the parameterization of accurate intermolecular force‐fields: Pyridine as a case study

Ivo Cacelli, Antonella Cimoli, Paolo Roberto Livotto, 2012, J. Comput. Chem..

Theoretical study of a molecular junction with asymmetric current/voltage characteristics

I. Cacelli, V. Barone, A. Ferretti, 2012 .

Gaussian‐type orbitals basis sets for the calculation of continuum properties in molecules: The differential photoionization cross section of Li2 and LiH

I. Cacelli, A. Rizzo, R. Moccia, 1995 .

Differential photoionization cross section calculations for H2S using the random phase approximation with L2 basis functions

I. Cacelli, R. Moccia, Vincenzo Carravetta, 1994 .

Theoretical study of the dissociation of HF+ in the B 2Σ+ state by quantum‐mechanical methods

I. Cacelli, 1992 .

Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches.

I. Cacelli, G. Prampolini, V. Barone, 2009, The journal of physical chemistry. A.

Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfaces.

I. Cacelli, G. Prampolini, V. Barone, 2010, Physical chemistry chemical physics : PCCP.

Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction Approach.

I. Cacelli, G. Prampolini, A. Cimoli, 2010, Journal of chemical theory and computation.

Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges.

I. Cacelli, V. Barone, A. Ferretti, 2009, The Journal of chemical physics.

Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals.

I. Cacelli, V. Barone, A. Ferretti, 2008, The Journal of chemical physics.

Simulating DNA hybridization on an amine-functionalized silicon substrate.

I. Cacelli, G. Prampolini, V. Barone, 2010, The journal of physical chemistry. B.

Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields.

I. Cacelli, G. Prampolini, A. Tani, 2007, The journal of physical chemistry. B.

Theoretical Prediction of the Abraham Hydrogen Bond Acidity and Basicity Factors from a Reaction Field Method

Alessandro Giolitti, Ivo Cacelli, Silvio Campanile, 2005, J. Chem. Inf. Model..

Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing.

I. Cacelli, G. Prampolini, V. Barone, 2011, Physical chemistry chemical physics : PCCP.

DNA hybridization mechanism on silicon nanowires: A molecular dynamics approach.

I. Cacelli, G. Prampolini, V. Barone, 2010, Molecular bioSystems.

Banana-shaped molecules peculiarly oriented in a magnetic field: (2)H NMR spectroscopy and quantum mechanical calculations.

I. Cacelli, G. Prampolini, B. Zalar, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

DFT conformational study of banana-shaped mesogens

I. Cacelli, G. Prampolini, 2005 .

Oligomers based on weak hydrogen bond networks: a rotational study of the tetramer of difluoromethane.

I. Cacelli, G. Prampolini, L. Evangelisti, 2014, Chemical communications.

Computation of the I/V characteristic of a molecular switch

I. Cacelli, A. Ferretti, M. Macucci, 2007 .