Lipparini F - Search Results

1

A Many-Body, Fully Polarizable Approach to QM/MM Simulations.

Lambros E, Lipparini F, Cisneros GA, Paesani F. Lambros E, et al. Among authors: lipparini f. J Chem Theory Comput. 2020 Dec 8;16(12):7462-7472. doi: 10.1021/acs.jctc.0c00932. Epub 2020 Nov 19. J Chem Theory Comput. 2020. PMID: 33213149 Free PMC article.

2

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model.

Caricato M, Lipparini F, Scalmani G, Cappelli C, Barone V. Caricato M, et al. Among authors: lipparini f. J Chem Theory Comput. 2013 Jul 9;9(7):3035-3042. doi: 10.1021/ct4003288. J Chem Theory Comput. 2013. PMID: 26504458 Free PMC article.

3

Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding.

Caprasecca S, Jurinovich S, Lagardère L, Stamm B, Lipparini F. Caprasecca S, et al. Among authors: lipparini f. J Chem Theory Comput. 2015 Feb 10;11(2):694-704. doi: 10.1021/ct501087m. J Chem Theory Comput. 2015. PMID: 26579603

4

Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations.

Lipparini F, Scalmani G, Mennucci B, Frisch MJ. Lipparini F, et al. J Chem Theory Comput. 2011 Mar 8;7(3):610-7. doi: 10.1021/ct1005906. Epub 2011 Jan 24. J Chem Theory Comput. 2011. PMID: 26596295

5

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation.

Lipparini F, Barone V. Lipparini F, et al. J Chem Theory Comput. 2011 Nov 8;7(11):3711-24. doi: 10.1021/ct200376z. Epub 2011 Sep 29. J Chem Theory Comput. 2011. PMID: 26598266

6

Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian.

Lipparini F, Cappelli C, Barone V. Lipparini F, et al. J Chem Theory Comput. 2012 Nov 13;8(11):4153-65. doi: 10.1021/ct3005062. Epub 2012 Oct 4. J Chem Theory Comput. 2012. PMID: 26605581

7

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian.

Lipparini F, Cappelli C, Scalmani G, De Mitri N, Barone V. Lipparini F, et al. J Chem Theory Comput. 2012 Nov 13;8(11):4270-8. doi: 10.1021/ct300635c. Epub 2012 Oct 11. J Chem Theory Comput. 2012. PMID: 26605590

8

Perspective: Polarizable continuum models for quantum-mechanical descriptions.

Lipparini F, Mennucci B. Lipparini F, et al. J Chem Phys. 2016 Apr 28;144(16):160901. doi: 10.1063/1.4947236. J Chem Phys. 2016. PMID: 27131518

9

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.

Loco D, Polack É, Caprasecca S, Lagardère L, Lipparini F, Piquemal JP, Mennucci B. Loco D, et al. Among authors: lipparini f. J Chem Theory Comput. 2016 Aug 9;12(8):3654-61. doi: 10.1021/acs.jctc.6b00385. Epub 2016 Jul 11. J Chem Theory Comput. 2016. PMID: 27340904

10

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.

Loco D, Lagardère L, Caprasecca S, Lipparini F, Mennucci B, Piquemal JP. Loco D, et al. Among authors: lipparini f. J Chem Theory Comput. 2017 Sep 12;13(9):4025-4033. doi: 10.1021/acs.jctc.7b00572. Epub 2017 Aug 14. J Chem Theory Comput. 2017. PMID: 28759205 Free article.

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