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Titolo Data di pubblicazione Autore(i) File
Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water 1-gen-2022 Tonti, L.; Floris, F. M.
Method to Compute the Solute-Solvent Dispersion Contribution to the Electronic Excitation Energy in Solution 1-gen-2022 Amovilli, C.; Floris, F. M.
Calculation of potential energy surfaces with quantum Monte Carlo as a useful tool for the design of green chemical syntheses: The HOCO radical test case. 1-gen-2021 Amovilli, C.; Floris, F. M.
How increasing pressure affects the ion hydration structure and shell properties at ambient temperature 1-gen-2021 Tonti, L.; Floris, F. M.
Intermolecular Pauli repulsion: a QMC study of molecules in ground and excited state in free space and in solution 1-gen-2020 Floris, F. M.; Amovilli, C.
On the effect of solute-solvent Pauli repulsion on n → π* transition for acrolein in water solution 1-gen-2020 Amovilli, C.; Floris, F. M.
Critical conditions (zero ionization potential) in model N_2-like molecular ions 1-gen-2018 Amovilli, C.; Floris, F. M.
Shannon entropy and correlation energy for electrons in atoms 1-gen-2018 Amovilli, C.; Floris, F. M.
Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory 1-gen-2018 Amovilli, C.; Floris, F. M.
Excess Volumes from the Pressure Derivative of the Excess Chemical Potential: Testing Simple Models for Cavity Formation in Water 1-gen-2017 Floris, FRANCA MARIA
Tallberg, DFT17 Poster A20: Shannon entropy and correlation energy for electrons in atoms 1-gen-2017 Floris, F. M.; Amovilli, C.
Effect of increasing pressure on excess volumes for cavities in TIP4P water 1-gen-2016 Floris, FRANCA MARIA
Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States 1-gen-2016 Guareschi, Riccardo; Zulfikri, Habiburrahman; Daday, Csaba; Floris, FRANCA MARIA; Amovilli, Claudio; Mennucci, Benedetta; Filippi, Claudia
Localized Polycentric Orbital Basis Set for Quantum Monte Carlo Calculations Derived from the Decomposition of Kohn-Sham Optimized Orbitals 1-gen-2016 Amovilli, Claudio; Floris, FRANCA MARIA; Grisafi, Andrea
Poster 0157: A novel continuum model for the calculation of solute-solvent dispersion contribution to the electronic excitation energy in solution. 1-gen-2016 Amovilli, C.; Floris, F. M.
The formation of a cavity in water: Changes of water distribution and prediction of the excess chemical potential of a hard-sphere solute under increasing pressure 1-gen-2016 Floris, FRANCA MARIA
Debrecen, DFT15 Poster: Localized polycentric orbital basis set for Quantum Monte Carlo calculations derived from the decomposition of Kohn-Sham optimized orbitals 1-gen-2015 Amovilli, C.; Floris, F. M.; Grisafi, A.
Study of dispersion forces with Quantum Monte Carlo: toward a continuum model for solvation 1-gen-2015 Amovilli, Claudio; Floris, FRANCA MARIA
Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water 1-gen-2014 Floris, FRANCA MARIA; Claudia, Filippi; Amovilli, Claudio
Poster P15: Excited states of molecular solutes with Quantum Monte Carlo: vertical transition and geometry optimization 1-gen-2014 Floris, F. M.; Guareschi, R.; Amovilli, C.; Filippi, C.