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Items: 12

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.

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

Zulfikri H, Amovilli C, Filippi C.

J Chem Theory Comput. 2016 Mar 8;12(3):1157-68. doi: 10.1021/acs.jctc.5b01077. Epub 2016 Feb 3.

PMID:
26761421
3.

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
4.

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
5.

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
6.

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

Cupellini L, Amovilli C, Mennucci B.

J Phys Chem B. 2015 Jul 23;119(29):8984-91. doi: 10.1021/jp507962n. Epub 2014 Oct 10.

PMID:
25302770
7.

Multi-level quantum Monte Carlo wave functions for complex reactions: the decomposition of α-hydroxy-dimethylnitrosamine.

Fracchia F, Filippi C, Amovilli C.

J Comput Chem. 2014 Jan 5;35(1):30-8. doi: 10.1002/jcc.23461. Epub 2013 Oct 21.

PMID:
24151051
8.

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

Fracchia F, Filippi C, Amovilli C.

J Chem Theory Comput. 2013 Aug 13;9(8):3453-62. doi: 10.1021/ct400395u. Epub 2013 Aug 2.

PMID:
26584101
9.

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
10.

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

Fracchia F, Filippi C, Amovilli C.

J Chem Theory Comput. 2012 Jun 12;8(6):1943-51. doi: 10.1021/ct3001206. Epub 2012 May 24.

PMID:
26593829
11.

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
12.

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

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