C. Amovilli

发表

Exact density matrix for a two-electron model atom and approximate proposals for realistic two-electron systems

N. H. March, C. Amovilli, 2003 .

Quantum information: Jaynes and Shannon entropies in a two-electron entangled artificial atom

N. H. March, C. Amovilli, 2004 .

A matrix partitioning approach to the calculation of intermolecular potentials. General theory and some examples

R. Mcweeny, C. Amovilli, 1990 .

MCSCF Study of Chemical Reactions in Solution within the Polarizable Continuum Model and VB Analysis of the Reaction Mechanism

C. Amovilli, B. Mennucci, F. Floris, 2000 .

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 .

Long-range forces between C nanotubes and between C cages: Some polarizability bounds and scaling approximations yielding interaction energies at intermediate separations

N. H. March, C. Amovilli, 2005 .

Electrostatic potentials at the nucleus for isoelectronic series of light atomic ions using the QMC method in relation to DFT

N. H. March, C. Amovilli, 2015, Journal of Mathematical Chemistry.

Barrier Heights in Quantum Monte Carlo with Linear-Scaling Generalized-Valence-Bond Wave Functions.

C. Amovilli, C. Filippi, F. Fracchia, 2013, Journal of chemical theory and computation.

Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects?

C. Amovilli, B. Mennucci, L. Cupellini, 2015, The journal of physical chemistry. B.

Theoretical Modeling of the Symmetric (C2v) Electrophilic Attachment of Chlorine to Ethylene in Aqueous Solution

C. Amovilli, B. Mennucci, F. Floris, 1999 .

On the Evaluation of the Matrix Elements Between Non-Orthogonal Slater Determinants

C. Amovilli, 1997 .

Quantum-chemical modelling of CO physisorbed and chemisorbed on a beryllium metal surface

N. H. March, C. Amovilli, M. Błażej, 1995 .

Molecular interactions: a study of charge transfer effects

R. Mcweeny, C. Amovilli, 1995 .

Thomas-Fermi Theory of an Inhomogeneous Electron Liquid Generalized to Incorporate Density Gradients

N. H. March, D. Klein, C. Amovilli, 1998 .

The March model applied to boron cages

N. H. March, C. Amovilli, 2001 .

Electron-electron cusp condition and asymptotic behavior for the Pauli potential in pair density functional theory.

Á. Nagy, C. Amovilli, C Amovilli, 2008, The Journal of chemical physics.

Interaction energy between fullerene molecules when immersed in nondipolar solvents

N. H. March, C. Amovilli, 2007 .

R. Mcweeny, C. Amovilli, 1991 .

Topology, Connectivity, and Electronic Structure of C and B Cages and the Corresponding Nanotubes

N. H. March, C. Amovilli, F. Leys, 2003, J. Chem. Inf. Model..

Perturbation calculations of molecular interaction energies: an example, HF....HF

R. Mcweeny, C. Amovilli, 1986 .

Solubility of water in liquid hydrocarbons: a bridge between the polarizable continuum model and the mobile order theory

Claudio Amovilli, Franca Maria Floris, C. Amovilli, 2003 .

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

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

Method to Compute the Solute–Solvent Dispersion Contribution to the Electronic Excitation Energy in Solution

C. Amovilli, F. Floris, 2022, Journal of chemical theory and computation.

Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States.

C. Amovilli, Habiburrahman Zulfikri, C. Filippi, 2016, Journal of chemical theory and computation.

A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium.

C. Amovilli, C. Filippi, F. Floris, 2012, The Journal of chemical physics.

Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model

Benedetta Mennucci, Claudio Amovilli, C. Amovilli, 1997 .

A form of the single-particle kinetic energy density of an inhomogeneous electron liquid from a combination of one-body potential and ground-state electron density

N. H. March, C. Amovilli, 2011 .

Four electrons interacting pairwise in the limit of infinitesimal confining potentials: Especially the quintet spin state

N. H. March, Á. Rubio, C. Amovilli, 2012 .

Modeling the Pauli potential in the pair density functional theory.

Á. Nagy, C. Amovilli, 2008, The Journal of chemical physics.

Ornstein-Zernike function and Coulombic correlation in the homogeneous electron liquid

N. H. March, C. Amovilli, 2007 .

Size-Extensive Wave Functions for Quantum Monte Carlo: A Linear Scaling Generalized Valence Bond Approach.

C. Amovilli, C. Filippi, F. Fracchia, 2012, Journal of chemical theory and computation.

Correlation energy and the use of Linnett-type orbitals in VB calculations for benzene and pyridine

R. Mcweeny, C. Amovilli, Rd Harcourt, 1991 .

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

C. Amovilli, F. Floris, 2022, Green Chemistry and Computational Chemistry.

Multiple-Resonance Local Wave Functions for Accurate Excited States in Quantum Monte Carlo.

C. Amovilli, Habiburrahman Zulfikri, C. Filippi, 2016, Journal of chemical theory and computation.

Inhomogeneous electron liquid: Differential equation satisfied by diagonal element of Coulomb bound s-state Green function

N. H. March, D. Klein, C. Amovilli, 1999 .

Force-balance and differential equation for the ground-state electron density in atoms and molecules

N. H. March, Á. Nagy, T. Gál, 2000 .

Ground-and excited-state cusp conditions for the pair density

Á. Nagy, C. Amovilli, 2010 .

Multi‐level quantum monte Carlo wave functions for complex reactions: The decomposition of α‐hydroxy‐dimethylnitrosamine

Claudio Amovilli, Francesco Fracchia, Claudia Filippi, 2014, J. Comput. Chem..

Use of ab initio methods to classify four existing energy density functionals according to their possible variational validity

N. H. March, T. Gál, C. Amovilli, 2009 .

Extraction of a One-Particle Reduced Density Matrix from a Quantum Monte Carlo Electronic Density: A New Tool for Studying Nondynamic Correlation

Claudio Amovilli, Carmelo Naim, C. Amovilli, 2021, Comput..

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

Christian Silvio Pomelli, Jacopo Tomasi, Roberto Cammi, 1998 .

Exact differential and integral constraints for the Pauli potential in the pair density functional theory

Á. Nagy, C. Amovilli, 2009 .

Intermolecular Pauli repulsion: a QMC study of molecules in ground and excited state in free space and in solution

C. Amovilli, F. Floris, 2020, Molecular Physics.

On the effect of solute-solvent Pauli repulsion on n → π* transition for acrolein in water solution

C. Amovilli, F. Floris, 2020, Physics and Chemistry of Liquids.

N. H. March, C. Amovilli, 2005 .

Approximate ansatz for the expansion of the spherically averaged wave function in terms of interelectronic separation r12 for the hookean atom, atomic ions, and the h2 molecule

N. H. March, Á. Nagy, C. Amovilli, 2003 .

Long-range asymptotic behaviour of the ground-state electron density in He-like ions as a function of atomic number

N. H. March, C. Amovilli, 2006 .

Inequivalent electron densities derived from an approximate correlated ground-state wave function using the Hiller-Sucher-Feinberg identity: comparisons with quantum Monte Carlo densities for He and Ne atoms

N. H. March, C. Amovilli, 2009 .

Generalizing Hartree-Fock theory for nonrelativistic atomic ions to yield a ground-state electron density satisfying cusp and asymptotic conditions

N. H. March, J. D. Talman, C. Amovilli, 2008 .

Coupling quantum Monte Carlo to a nonlinear polarizable continuum model for spherical solutes.

C. Amovilli, C. Filippi, F. Floris, 2006, The journal of physical chemistry. B.

On the accuracy of pseudopotentials designed for QMC calculations on molecules of the first row atoms

C. Amovilli, Francesco Fracchia, Francesco Fracchia, 2012 .

Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: acrolein in water.

C. Amovilli, C. Filippi, F. Floris, 2014, The Journal of chemical physics.

MCSCF Study of the SN2 Menshutkin Reaction in Aqueous Solution within the Polarizable Continuum Model

Benedetta Mennucci, Claudio Amovilli, Franca Maria Floris, 1998 .

Effective potential in density matrix functional theory.

Á. Nagy, C. Amovilli, 2004, The Journal of chemical physics.

Calculation of the dispersion energy contribution to the solvation free energy

Claudio Amovilli, C. Amovilli, 1994 .

On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution

J. Tomasi, C. Amovilli, B. Mennucci, 1998 .

Localized Polycentric Orbital Basis Set for Quantum Monte Carlo Calculations Derived from the Decomposition of Kohn-Sham Optimized Orbitals

Claudio Amovilli, Franca Maria Floris, Andrea Grisafi, 2016, Comput..

Shannon Entropy and Correlation Energy for Electrons in Atoms

C. Amovilli, F. Floris, 2018 .

Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study.

C. Amovilli, C. Filippi, R. Guareschi, 2014, Journal of chemical theory and computation.

Surface charge model of a carbon nanotube: self-consistent field from Thomas-Fermi theory

N. H. March, Á. Rubio, C. Amovilli, 2003 .

Electronic Energy Spectrum of Two-Dimensional Solids and a Chain of C Atoms from a Quantum Network Model

N. H. March, C. Amovilli, F. Leys, 2004 .

LOCALITY AND NONLOCALITY IN QUANTUM MECHANICS : A TWO-PROTON EPR EXPERIMENT

R. Mcweeny, C. Amovilli, 1999 .

Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory.

C. Amovilli, C. Filippi, F. Floris, 2008, The Journal of chemical physics.

Explicit form of Pauli potential for direct derivation of pair density from a two-particle differential equation for the quintet state of four electrons with harmonic interparticle interactions

N. H. March, C. Amovilli, A. Rubio, 2013, Journal of Mathematical Chemistry.

Exact integral relation between the triplet correlation function in the ground state of the completely polarised homogeneous electron fluid and the pair function: comparison with the classical liquid argon result

N. H. March, C. Amovilli, A. Nagy, 2009 .

Chapter 14 – VB analysis of wavefunctions calculated for chemical reactions in solution

C. Amovilli, 2002 .

Study of dispersion forces with quantum Monte Carlo: toward a continuum model for solvation.

C. Amovilli, F. Floris, 2015, The journal of physical chemistry. A.

Inhomogeneous Electron Liquid: H Atom Dirac Density Matrix in Limit of Infinite Number of Closed Shells

N. H. March, C. Amovilli, 1997 .

Modeling the Pauli potential in the pair density functional theory.

Á. Nagy, C. Amovilli, 2008, The Journal of chemical physics.

Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory

Claudio Amovilli, Franca Maria Floris, C. Amovilli, 2018, Comput..

Exact Hamiltonian for an analytic correlated ground-state wave function for He-like ions

N. H. March, Á. Nagy, C. Amovilli, 2008 .