Claudio Amovilli - Publications

Affiliations: 
University of Pisa, Italy, Pisa, Toscana, Italy 
Area:
Quantum Chemistry

89 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Amovilli C, Floris FM. On the effect of solute-solvent Pauli repulsion on n → π* transition for acrolein in water solution Physics and Chemistry of Liquids. 58: 281-289. DOI: 10.1080/00319104.2019.1675160  0.313
2020 Floris FM, Amovilli C. Intermolecular Pauli repulsion: a QMC study of molecules in ground and excited state in free space and in solution Molecular Physics. 1-8. DOI: 10.1080/00268976.2020.1752401  0.352
2017 Amovilli C, March NH. Variational quantum Monte Carlo results for N2, N2+ and C2– utilising the four-dimensional density of Bright Wilson Physics and Chemistry of Liquids. 55: 281-290. DOI: 10.1080/00319104.2016.1227812  0.422
2016 Guareschi R, Zulfikri H, Daday C, Floris FM, Amovilli C, Mennucci B, Filippi C. Introducing QMC/MMpol: Quantum Monte Carlo in polarizable force fields for excited states. Journal of Chemical Theory and Computation. PMID 26959751 DOI: 10.1021/Acs.Jctc.6B00044  0.433
2016 Zulfikri H, Amovilli C, Filippi C. Multiple-Resonance Local Wave Functions for Accurate Excited States in Quantum Monte Carlo. Journal of Chemical Theory and Computation. 12: 1157-68. PMID 26761421 DOI: 10.1021/Acs.Jctc.5B01077  0.447
2016 Amovilli C, March NH. Approaching the s-wave model ground state energy of He-like atomic ions: results from a model Hamiltonian Journal of Mathematical Chemistry. 54: 1792-1797. DOI: 10.1007/S10910-016-0647-2  0.435
2015 Amovilli C, Floris FM. Study of dispersion forces with quantum Monte Carlo: toward a continuum model for solvation. The Journal of Physical Chemistry. A. 119: 5327-34. PMID 25535856 DOI: 10.1021/Jp510072N  0.451
2015 Amovilli C, March NH. Bosonised DFT potential estimated from QMC calculations of the ground-state density for the inhomogeneous electron liquid in Be Physics and Chemistry of Liquids. 53: 679-684. DOI: 10.1080/00319104.2015.1020806  0.457
2015 Amovilli C, March NH. Electrostatic potentials at the nucleus for isoelectronic series of light atomic ions using the QMC method in relation to DFT Journal of Mathematical Chemistry. 53: 1725-1732. DOI: 10.1007/S10910-015-0514-6  0.38
2014 Guareschi R, Floris FM, Amovilli C, Filippi C. Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study. Journal of Chemical Theory and Computation. 10: 5528-37. PMID 26583236 DOI: 10.1021/Ct500723S  0.445
2014 Floris FM, Filippi C, Amovilli C. Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: acrolein in water. The Journal of Chemical Physics. 140: 034109. PMID 25669365 DOI: 10.1063/1.4861429  0.41
2014 Cupellini L, Amovilli C, Mennucci B. Electronic Excitations in Nonpolar Solvents: Can the Polarizable Continuum Model Accurately Reproduce Solvent Effects? The Journal of Physical Chemistry. B. PMID 25302770 DOI: 10.1021/Jp507962N  0.387
2014 Fracchia F, Filippi C, Amovilli C. Multi-level quantum Monte Carlo wave functions for complex reactions: the decomposition of α-hydroxy-dimethylnitrosamine. Journal of Computational Chemistry. 35: 30-8. PMID 24151051 DOI: 10.1002/Jcc.23461  0.759
2014 Amovilli C, March NH. The key role of electron–nuclear potential energy in determining the ground-state energy of inhomogeneous electron liquids in both real and model atoms Physics and Chemistry of Liquids. 52: 576-582. DOI: 10.1080/00319104.2014.891036  0.459
2014 Amovilli C, March NH. Explicit energy density functional for the Crandall two-electron model atom with harmonic confinement and inverse square law inter-particle repulsion Physics Letters A. 378: 1825-1827. DOI: 10.1016/J.Physleta.2014.04.041  0.429
2013 Fracchia F, Filippi C, Amovilli C. Barrier Heights in Quantum Monte Carlo with Linear-Scaling Generalized-Valence-Bond Wave Functions. Journal of Chemical Theory and Computation. 9: 3453-62. PMID 26584101 DOI: 10.1021/Ct400395U  0.759
2013 Giannelli L, Amovilli C. Low-lying Adiabatic Electronic States of NO: a QMC Study Croatica Chemica Acta. 86: 477-484. DOI: 10.5562/Cca2302  0.301
2013 Akbari A, Amovilli C, March NH, Rubio A. 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 Journal of Mathematical Chemistry. 51: 1462-1466. DOI: 10.1007/S10910-013-0158-3  0.334
2012 Fracchia F, Filippi C, Amovilli C. Size-Extensive Wave Functions for Quantum Monte Carlo: A Linear Scaling Generalized Valence Bond Approach. Journal of Chemical Theory and Computation. 8: 1943-51. PMID 26593829 DOI: 10.1021/Ct3001206  0.752
2012 Floris FM, Filippi C, Amovilli C. A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium. The Journal of Chemical Physics. 137: 075102. PMID 22920143 DOI: 10.1063/1.4746390  0.334
2012 Amovilli C, March NH. Correlated kinetic energy density functional of ground states of harmonically confined two-electron atoms for arbitrary interparticle interaction Physica Scripta. 85: 65303. DOI: 10.1088/0031-8949/85/06/065303  0.407
2012 Amovilli C, March NH. The exchange-correlation potential of DFT obtained from a semiempirically fine-tuned Hartree–Fock density for inhomogeneous electron liquids Physics and Chemistry of Liquids. 50: 128-130. DOI: 10.1080/00319104.2011.563360  0.354
2012 Amovilli C, March NH. Relation between the Slater–Kohn–Sham orbitals generated by the one-body potential V(r) of DFT and the Löwdin natural orbitals for inhomogeneous electron liquids Physics and Chemistry of Liquids. 50: 121-127. DOI: 10.1080/00319104.2011.555912  0.393
2012 Akbari A, Amovilli C, March NH, Rubio A. Four electrons interacting pairwise in the limit of infinitesimal confining potentials: Especially the quintet spin state Chemical Physics Letters. 536: 162-164. DOI: 10.1016/J.Cplett.2012.03.098  0.381
2012 Fracchia F, Amovilli C. On the accuracy of pseudopotentials designed for QMC calculations on molecules of the first row atoms Chemical Physics Letters. 521: 20-25. DOI: 10.1016/J.Cplett.2011.11.041  0.738
2011 Amovilli C, March NH. Hookean atom with four electrons: On the formation of a tetrahedral Wigner molecule in the weak trapping limit Physical Review A. 83. DOI: 10.1103/Physreva.83.044502  0.346
2011 Amovilli C, March NH. 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 Physics and Chemistry of Liquids. 49: 91-96. DOI: 10.1080/00319101003681618  0.448
2010 Amovilli C, Nagy A. Erratum: "Modeling the Pauli potential in the pair density functional theory" [J. Chem. Phys. 129, 204108 (2008)]. The Journal of Chemical Physics. 132: 109902. PMID 20232989 DOI: 10.1063/1.3342063  0.361
2010 Nagy A, Amovilli C. Ground-and excited-state cusp conditions for the pair density Physical Review A. 82: 42510. DOI: 10.1103/Physreva.82.042510  0.364
2009 Amovilli C, March NH, Nagy A. 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 Physics and Chemistry of Liquids. 47: 5-8. DOI: 10.1080/00319100802261069  0.368
2009 Amovilli C, March NH, Bogár F, Gál T. Use of ab initio methods to classify four existing energy density functionals according to their possible variational validity Physics Letters A. 373: 3158-3160. DOI: 10.1016/J.Physleta.2009.07.008  0.434
2009 Nagy A, Amovilli C. Exact differential and integral constraints for the Pauli potential in the pair density functional theory Chemical Physics Letters. 469: 353-356. DOI: 10.1016/J.Cplett.2008.12.099  0.306
2009 Amovilli C, March NH. 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 International Journal of Quantum Chemistry. 109: 1024-1030. DOI: 10.1002/Qua.21920  0.474
2008 Amovilli C, Filippi C, Floris FM. Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory. The Journal of Chemical Physics. 129: 244106. PMID 19123494 DOI: 10.1063/1.3043804  0.352
2008 Amovilli C, Nagy Á. Modeling the Pauli potential in the pair density functional theory. Journal of Chemical Physics. 129: 204108. PMID 19045853 DOI: 10.1063/1.3026664  0.378
2008 Nagy A, Amovilli C. Electron-electron cusp condition and asymptotic behavior for the Pauli potential in pair density functional theory. Journal of Chemical Physics. 128: 114115. PMID 18361562 DOI: 10.1063/1.2838201  0.332
2008 March NH, Nagy Á, Amovilli C. Asymptotic form at large r of a third-order linear homogeneous differential equation for the ground-state electron density of the He atom Physical Review A. 77: 34501. DOI: 10.1103/Physreva.77.034501  0.369
2008 Amovilli C, March NH, Talman JD. Generalizing Hartree-Fock theory for nonrelativistic atomic ions to yield a ground-state electron density satisfying cusp and asymptotic conditions Physical Review A. 77. DOI: 10.1103/Physreva.77.032503  0.382
2008 Amovilli C, Howard IA, March NH. Analytic inhomogeneous electron liquid and its density for model spin-compensated two-electron atomic ions with Coulomb confinement: an exact nonrelativistic Hamiltonian Physics and Chemistry of Liquids. 46: 238-241. DOI: 10.1080/00319100701713715  0.444
2008 Amovilli C, March N, Howard I, Nagy Á. Exact Hamiltonian for an analytic correlated ground-state wave function for He-like ions Physics Letters A. 372: 4053-4056. DOI: 10.1016/J.Physleta.2007.11.075  0.404
2007 Amovilli C, March NH. Ornstein-Zernike function and Coulombic correlation in the homogeneous electron liquid Physical Review B. 76: 195104. DOI: 10.1103/Physrevb.76.195104  0.348
2007 Amovilli C, March NH. Interaction energy between fullerene molecules when immersed in nondipolar solvents Physics and Chemistry of Liquids. 45: 1-6. DOI: 10.1080/003319100600995595  0.361
2007 Amovilli C, March NH, Schmelcher P. Modeling of electron density in linear configurations of H2+3 and H3+4 stabilized by an intense magnetic field along the chain axis Physics Letters A. 362: 449-452. DOI: 10.1016/J.Physleta.2006.10.051  0.321
2007 Amovilli C, Cacelli I, Cinacchi G, Gaetani LD, Prampolini G, Tani A. Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations Theoretical Chemistry Accounts. 117: 885-901. DOI: 10.1007/S00214-006-0209-Y  0.407
2006 Amovilli C, Filippi C, Floris FM. Coupling quantum Monte Carlo to a nonlinear polarizable continuum model for spherical solutes. The Journal of Physical Chemistry. B. 110: 26225-31. PMID 17181280 DOI: 10.1021/Jp066006D  0.409
2006 Amovilli C, March NH. Two-dimensional electrostatic analog of the March model of C60 with a semiquantitative application to planar ring clusters Physical Review A. 73: 63205. DOI: 10.1103/Physreva.73.063205  0.366
2006 Amovilli C, March NH. Long-range asymptotic behaviour of the ground-state electron density in He-like ions as a function of atomic number Journal of Physics A. 39: 7349-7357. DOI: 10.1088/0305-4470/39/23/013  0.427
2006 Howard IA, Amovilli C, Gidopoulos N, March NH. Exactly Solvable Model Mimicking the H2 Molecule in the Limit of Large Nuclear Masses Journal of Mathematical Chemistry. 42: 603-615. DOI: 10.1007/S10910-006-9136-3  0.41
2006 Amovilli C, March NH. Feynman propagator and Slater sum for a model Hamiltonian motivated by H +2 in an intense magnetic field International Journal of Quantum Chemistry. 106: 533-541. DOI: 10.1002/Qua.20776  0.353
2005 Amovilli C, March NH. Density matrices in direct and momentum space for a model of the He-like sequence of atomic ions Physical Review A. 72: 42504. DOI: 10.1103/Physreva.72.042504  0.441
2005 Amovilli C, March NH. Long-range forces between C nanotubes and between C cages: Some polarizability bounds and scaling approximations yielding interaction energies at intermediate separations Carbon. 43: 1634-1642. DOI: 10.1016/J.Carbon.2005.01.027  0.303
2005 Amovilli C, March NH. Pair density related to one-electron information for the ground state of spin-compensated two-electron systems International Journal of Quantum Chemistry. 102: 132-138. DOI: 10.1002/Qua.20369  0.458
2004 Nagy A, Amovilli C. Effective potential in density matrix functional theory. Journal of Chemical Physics. 121: 6640-6648. PMID 15473719 DOI: 10.1063/1.1791571  0.314
2004 Leys FE, Amovilli C, March NH. Topology, connectivity, and electronic structure of C and B cages and the corresponding nanotubes. Journal of Chemical Information and Computer Sciences. 44: 122-135. PMID 14741018 DOI: 10.1021/Ci0200624  0.353
2004 Amovilli C, March NH. Quantum information: Jaynes and Shannon entropies in a two-electron entangled artificial atom Physical Review A. 69: 54302. DOI: 10.1103/Physreva.69.054302  0.421
2004 Amovilli C, Leys FE, March NH. Electronic energy spectrum of two-dimensional solids and a chain of C atoms from a quantum network model Journal of Mathematical Chemistry. 36: 93-112. DOI: 10.1023/B:Jomc.0000038775.67243.F2  0.35
2004 Amovilli C, March NH. Three-dimensional Wigner molecules formed from an assembly of confined but Coulombically repelling electrons Physics Letters A. 324: 46-50. DOI: 10.1016/J.Physleta.2004.02.041  0.355
2003 Amovilli C, March NH. Exact density matrix for a two-electron model atom and approximate proposals for realistic two-electron systems Physical Review A. 67: 22509. DOI: 10.1103/Physreva.67.022509  0.336
2003 Amovilli C, Floris FM. Solubility of water in liquid hydrocarbons: a bridge between the polarizable continuum model and the mobile order theory Physical Chemistry Chemical Physics. 5: 363-368. DOI: 10.1039/B206631A  0.326
2003 Amovilli C, March NH. An exact coupled cluster theory for Moshinsky and Hookean two-electron model atoms with spin-compensated ground states Chemical Physics Letters. 378: 167-171. DOI: 10.1016/S0009-2614(03)01255-7  0.334
2003 Amovilli C, Nagy A, March NH. 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 International Journal of Quantum Chemistry. 95: 21-29. DOI: 10.1002/Qua.10705  0.456
2002 Amovilli C, Howard IA, Klein DJ, March NH. Dependence of the π-electron eigenvalue sum on the number of atoms in almost spherical C cages Physical Review A. 66. DOI: 10.1103/Physreva.66.013210  0.366
2002 Amovilli C, Cacelli I, Campanile S, Prampolini G. Calculation of the intermolecular energy of large molecules by a fragmentation scheme: Application to the 4-n-pentyl-4′- cyanobiphenyl (5CB) dimer Journal of Chemical Physics. 117: 3003-3012. DOI: 10.1063/1.1494799  0.406
2002 Amovilli C. Chapter 14 - VB analysis of wavefunctions calculated for chemical reactions in solution Theoretical and Computational Chemistry. 10: 415-445. DOI: 10.1016/S1380-7323(02)80015-2  0.318
2001 Amovilli C, Floris FM, Solà M, Tomasi J. Theoretical Study of the Proton Transfer between Water and [FeH(CO)4]-in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase Organometallics. 20: 1310-1316. DOI: 10.1021/Om000854S  0.328
2001 Amovilli C, March NH. The March model applied to boron cages Chemical Physics Letters. 347: 459-464. DOI: 10.1016/S0009-2614(01)01071-5  0.328
2000 Amovilli C, March NH. Near-Diagonal Behaviour of First-order Density Matrix for N Closed Shells in a Bare Coulomb Field Physics and Chemistry of Liquids. 38: 505-507. DOI: 10.1080/00319100008030297  0.321
2000 March NH, Amovilli C, Klein DJ. The wavefunction when antiparallel spin electrons coincide and its relation to the ground-state electron density in the Hookean atom Chemical Physics Letters. 325: 645-647. DOI: 10.1016/S0009-2614(00)00696-5  0.375
2000 Amovilli C, March NH, Gal T, Nagy A. Force-balance and differential equation for the ground-state electron density in atoms and molecules International Journal of Quantum Chemistry. 77: 716-720. DOI: 10.1002/(Sici)1097-461X(2000)77:4<716::Aid-Qua4>3.3.Co;2-3  0.383
1999 Amovilli C, March NH. Slater Sum in Cylindrically Symmetric Inhomogeneous Electron Liquids: Towards A Differential Equation for the Stark Effect in Hydrogen Atom Physics and Chemistry of Liquids. 37: 529-545. DOI: 10.1080/00319109908035936  0.375
1999 Amovilli C, March NH, Schmalz TG, Hite G, Klein DJ. Inhomogeneous electron liquid: Differential equation satisfied by diagonal element of Coulomb bound s-state Green function Physics and Chemistry of Liquids. 37: 475-478. DOI: 10.1080/00319109908031452  0.339
1999 McWeeny R, Amovilli C. Locality and nonlocality in quantum mechanics: A two-proton EPR experiment * Dedicated to George Hall—a master-builder of mathematical models. International Journal of Quantum Chemistry. 74: 573. DOI: 10.1002/(Sici)1097-461X(1999)74:5<573::Aid-Qua13>3.3.Co;2-K  0.594
1999 McWeeny R, Amovilli C. Locality and nonlocality in quantum mechanics: A two-proton EPR experiment International Journal of Quantum Chemistry. 74: 573-584. DOI: 10.1002/(Sici)1097-461X(1999)74:5<573::Aid-Qua13>3.0.Co;2-T  0.594
1998 Amovilli C, March NH, Schmalz TG, Klein DJ. Thomas-Fermi Theory of an Inhomogeneous Electron Liquid Generalized to Incorporate Density Gradients Physics and Chemistry of Liquids. 36: 91-103. DOI: 10.1080/00319109808030598  0.383
1998 Amovilli C, Mennucci B, Floris FM. MCSCF Study of the SN2 Menshutkin Reaction in Aqueous Solution within the Polarizable Continuum Model The Journal of Physical Chemistry B. 102: 3023-3028. DOI: 10.1021/Jp9803945  0.403
1998 Amovilli C, Barone V, Cammi R, Cancès E, Cossi M, Mennucci B, Pomelli CS, Tomasi J. Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model Advances in Quantum Chemistry. 32: 227-261. DOI: 10.1016/S0065-3276(08)60416-5  0.375
1998 Mennucci B, Amovilli C, Tomasi J. On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution Chemical Physics Letters. 286: 221-225. DOI: 10.1016/S0009-2614(98)00105-5  0.323
1998 Amovilli C, March NH. Kinetic energy density in terms of electron density for closed‐shell atoms in a bare Coulomb field International Journal of Quantum Chemistry. 66: 281-283. DOI: 10.1002/(Sici)1097-461X(1998)66:4<281::Aid-Qua3>3.0.Co;2-R  0.398
1997 Amovilli C, March NH. Inhomogeneous Electron Liquid: H Atom Dirac Density Matrix in Limit of Infinite Number of Closed Shells Physics and Chemistry of Liquids. 35: 191-199. DOI: 10.1080/00319109708030586  0.397
1997 Amovilli C, Mennucci B. Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model The Journal of Physical Chemistry B. 101: 1051-1057. DOI: 10.1021/Jp9621991  0.463
1995 Amovilli C, March NH. Slater Sum and Kinetic Energy Tensor in Some Simple Inhomogeneous Electron Liquids Physics and Chemistry of Liquids. 30: 135-139. DOI: 10.1080/00319109508031647  0.344
1995 Amovilli C, McWeeny R. Molecular interactions: a study of charge transfer effects Chemical Physics. 198: 71-77. DOI: 10.1016/0301-0104(95)00105-W  0.523
1995 Amovilli C, Blazej M, March NH. Quantum-chemical modelling of CO physisorbed and chemisorbed on a beryllium metal surface Journal of Molecular Structure-Theochem. 342: 87-92. DOI: 10.1016/0166-1280(95)90089-6  0.377
1994 Amovilli C. Calculation of the dispersion energy contribution to the solvation free energy Chemical Physics Letters. 229: 244-249. DOI: 10.1016/0009-2614(94)01044-7  0.417
1991 Amovilli C, March N, Pfalzner S. Model of confined atoms in arbitrary static electric fields : relevance to non-degenerate plasmas Physics and Chemistry of Liquids. 24: 79-89. DOI: 10.1080/00319109108030651  0.35
1991 Amovilli C, McWeeny R. Shape and similarity: two aspects of molecular recognition Journal of Molecular Structure: Theochem. 227: 1-9. DOI: 10.1016/0166-1280(91)85268-C  0.597
1991 Amovilli C, Harcourt RD, McWeeny R. Correlation energy and the use of Linnett-type orbitals in VB calculations for benzene and pyridine Chemical Physics Letters. 187: 494-499. DOI: 10.1016/0009-2614(91)80289-A  0.651
1990 Amovilli C, McWeeny R. A matrix partitioning approach to the calculation of intermolecular potentials. General theory and some examples Chemical Physics. 140: 343-361. DOI: 10.1016/0301-0104(90)80002-F  0.578
1986 Amovilli C, McWeeny R. Perturbation calculations of molecular interaction energies: an example, HF....HF Chemical Physics Letters. 128: 11-17. DOI: 10.1016/0009-2614(86)80137-3  0.662
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