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 |
|
Show low-probability matches. |