Mauri F - Search Results

1

Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz.

Dupuy N, Bouaouli S, Mauri F, Sorella S, Casula M. Dupuy N, et al. Among authors: mauri f. J Chem Phys. 2015 Jun 7;142(21):214109. doi: 10.1063/1.4922048. J Chem Phys. 2015. PMID: 26049481

2

Quantum Monte Carlo Study of the Protonated Water Dimer.

Dagrada M, Casula M, Saitta AM, Sorella S, Mauri F. Dagrada M, et al. Among authors: mauri f. J Chem Theory Comput. 2014 May 13;10(5):1980-93. doi: 10.1021/ct401077x. J Chem Theory Comput. 2014. PMID: 26580525

3

Intercalant and intermolecular phonon assisted superconductivity in K-doped picene.

Casula M, Calandra M, Profeta G, Mauri F. Casula M, et al. Among authors: mauri f. Phys Rev Lett. 2011 Sep 23;107(13):137006. doi: 10.1103/PhysRevLett.107.137006. Epub 2011 Sep 21. Phys Rev Lett. 2011. PMID: 22026895

4

Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.

Folliet N, Roiland C, Bégu S, Aubert A, Mineva T, Goursot A, Selvaraj K, Duma L, Tielens F, Mauri F, Laurent G, Bonhomme C, Gervais C, Babonneau F, Azaïs T. Folliet N, et al. Among authors: mauri f. J Am Chem Soc. 2011 Oct 26;133(42):16815-27. doi: 10.1021/ja201002r. Epub 2011 Oct 4. J Am Chem Soc. 2011. PMID: 21899369

5

A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.

Joyce SA, Yates JR, Pickard CJ, Mauri F. Joyce SA, et al. Among authors: mauri f. J Chem Phys. 2007 Nov 28;127(20):204107. doi: 10.1063/1.2801984. J Chem Phys. 2007. PMID: 18052419

6

GIPAW (gauge including projected augmented wave) and local dynamics in 13C and 29Si solid state NMR: the study case of silsesquioxanes (RSiO1.5)8.

Gervais C, Bonhomme-Coury L, Mauri F, Babonneau F, Bonhomme C. Gervais C, et al. Among authors: mauri f. Phys Chem Chem Phys. 2009 Aug 28;11(32):6953-61. doi: 10.1039/b907450c. Epub 2009 Jun 26. Phys Chem Chem Phys. 2009. PMID: 19652829

7

The microscopic origin of the anomalous isotopic properties of ice relies on the strong quantum anharmonic regime of atomic vibration.

Cherubini M, Monacelli L, Mauri F. Cherubini M, et al. Among authors: mauri f. J Chem Phys. 2021 Nov 14;155(18):184502. doi: 10.1063/5.0062689. J Chem Phys. 2021. PMID: 34773945

8

High-field transport in graphene: the impact of Zener tunneling.

Kané G, Lazzeri M, Mauri F. Kané G, et al. Among authors: mauri f. J Phys Condens Matter. 2015 Apr 29;27(16):164205. doi: 10.1088/0953-8984/27/16/164205. Epub 2015 Apr 2. J Phys Condens Matter. 2015. PMID: 25835128

9

New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study.

Forler N, Vasconcelos F, Cristol S, Paul JF, Montagne L, Charpentier T, Mauri F, Delevoye L. Forler N, et al. Among authors: mauri f. Phys Chem Chem Phys. 2010 Aug 21;12(31):9053-62. doi: 10.1039/c003550e. Epub 2010 Jun 17. Phys Chem Chem Phys. 2010. PMID: 20559592

10

First-principles calculation of the 17O NMR parameters in Ca oxide and Ca aluminosilicates: the partially covalent nature of the Ca-O bond, a challenge for density functional theory.

Profeta M, Benoit M, Mauri F, Pickard CJ. Profeta M, et al. Among authors: mauri f. J Am Chem Soc. 2004 Oct 6;126(39):12628-35. doi: 10.1021/ja0490830. J Am Chem Soc. 2004. PMID: 15453796

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