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Items: 10

1.

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

Guareschi R, Zulfikri H, Daday C, Floris FM, Amovilli C, Mennucci B, Filippi C.

J Chem Theory Comput. 2016 Apr 12;12(4):1674-83. doi: 10.1021/acs.jctc.6b00044. Epub 2016 Mar 22.

PMID:
26959751
2.

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

Guareschi R, Floris FM, Amovilli C, Filippi C.

J Chem Theory Comput. 2014 Dec 9;10(12):5528-37. doi: 10.1021/ct500723s.

PMID:
26583236
3.

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

Floris FM, Filippi C, Amovilli C.

J Chem Phys. 2014 Jan 21;140(3):034109. doi: 10.1063/1.4861429.

PMID:
25669365
4.

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

Amovilli C, Floris FM.

J Phys Chem A. 2015 May 28;119(21):5327-34. doi: 10.1021/jp510072n. Epub 2015 Jan 9.

PMID:
25535856
5.

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

Floris FM, Filippi C, Amovilli C.

J Chem Phys. 2012 Aug 21;137(7):075102. doi: 10.1063/1.4746390.

PMID:
22920143
6.

Note: volume errors and equimolar surfaces.

Floris FM.

J Chem Phys. 2012 Mar 21;136(11):116102. doi: 10.1063/1.3693329. No abstract available. Erratum in: J Chem Phys. 2013 Feb 7;138(5):059901.

PMID:
22443799
7.

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

Amovilli C, Filippi C, Floris FM.

J Chem Phys. 2008 Dec 28;129(24):244106. doi: 10.1063/1.3043804.

PMID:
19123494
8.

Excess densities and equimolar surfaces for spherical cavities in water.

Floris FM.

J Chem Phys. 2007 Feb 21;126(7):074505.

PMID:
17328618
9.

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

Amovilli C, Filippi C, Floris FM.

J Phys Chem B. 2006 Dec 28;110(51):26225-31.

PMID:
17181280
10.

Modeling the cavitation free energy.

Floris FM.

J Phys Chem B. 2005 Dec 22;109(50):24061-70.

PMID:
16375398

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