Sebastiani D - Search Results

1

Optimization of effective atom centered potentials for london dispersion forces in density functional theory.

von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D. von Lilienfeld OA, et al. Among authors: sebastiani d. Phys Rev Lett. 2004 Oct 8;93(15):153004. doi: 10.1103/PhysRevLett.93.153004. Epub 2004 Oct 7. Phys Rev Lett. 2004. PMID: 15524874 Free article.

2

Variational optimization of effective atom centered potentials for molecular properties.

von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D. von Lilienfeld OA, et al. Among authors: sebastiani d. J Chem Phys. 2005 Jan 1;122(1):14113. doi: 10.1063/1.1829051. J Chem Phys. 2005. PMID: 15638648

3

NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations.

Komin S, Gossens C, Tavernelli I, Rothlisberger U, Sebastiani D. Komin S, et al. Among authors: sebastiani d. J Phys Chem B. 2007 May 17;111(19):5225-32. doi: 10.1021/jp067263l. Epub 2007 Apr 26. J Phys Chem B. 2007. PMID: 17458990

4

Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions.

Schmidt J, VandeVondele J, Kuo IF, Sebastiani D, Siepmann JI, Hutter J, Mundy CJ. Schmidt J, et al. Among authors: sebastiani d. J Phys Chem B. 2009 Sep 3;113(35):11959-64. doi: 10.1021/jp901990u. J Phys Chem B. 2009. PMID: 19663399

5

Accurate total energies without self-consistency.

Benoit DM, Sebastiani D, Parrinello M. Benoit DM, et al. Among authors: sebastiani d. Phys Rev Lett. 2001 Nov 26;87(22):226401. doi: 10.1103/PhysRevLett.87.226401. Epub 2001 Nov 7. Phys Rev Lett. 2001. PMID: 11736413

6

NMR chemical shifts of the rhodopsin chromophore in the dark state and in bathorhodopsin: a hybrid QM/MM molecular dynamics study.

Röhrig UF, Sebastiani D. Röhrig UF, et al. Among authors: sebastiani d. J Phys Chem B. 2008 Jan 31;112(4):1267-74. doi: 10.1021/jp075662q. Epub 2008 Jan 5. J Phys Chem B. 2008. PMID: 18177030

7

Ab-initio study of NMR chemical shifts of water under normal and supercritical conditions.

Sebastiani D, Parrinello M. Sebastiani D, et al. Chemphyschem. 2002 Aug 16;3(8):675-9. doi: 10.1002/1439-7641(20020816)3:8<675::AID-CPHC675>3.0.CO;2-O. Chemphyschem. 2002. PMID: 12503147

8

Diffusion in binary gas mixtures studied by NMR of hyperpolarized gases and molecular dynamics simulations.

Acosta RH, Agulles-Pedrós L, Komin S, Sebastiani D, Spiess HW, Blümler P. Acosta RH, et al. Among authors: sebastiani d. Phys Chem Chem Phys. 2006 Sep 28;8(36):4182-8. doi: 10.1039/b609316g. Epub 2006 Aug 14. Phys Chem Chem Phys. 2006. PMID: 16971986

9

First principles and experimental 1H NMR signatures of solvated ions: The case of HCl(aq).

Murakhtina T, Heuft J, Meijer EJ, Sebastiani D. Murakhtina T, et al. Among authors: sebastiani d. Chemphyschem. 2006 Dec 11;7(12):2578-84. doi: 10.1002/cphc.200600385. Chemphyschem. 2006. PMID: 17072940

10

Bulk chemical shifts in hydrogen-bonded systems from first-principles calculations and solid-state-NMR.

Schmidt J, Hoffmann A, Spiess HW, Sebastiani D. Schmidt J, et al. Among authors: sebastiani d. J Phys Chem B. 2006 Nov 23;110(46):23204-10. doi: 10.1021/jp0640732. J Phys Chem B. 2006. PMID: 17107166

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