Sebastiani D - Search Results

1

Effect of anion reorientation on proton mobility in the solid acids family CsH_yXO₄ (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulations.

Dreßler C , Sebastiani D . Dreßler C , et al. Among authors: sebastiani d. Phys Chem Chem Phys. 2020 May 21;22(19):10738-10752. doi: 10.1039/c9cp06473g. Epub 2020 Mar 10. Phys Chem Chem Phys. 2020. PMID: 32154517

2

H-bonding competition and clustering in aqueous LiI.

Allolio C, Salas-Illanes N, Desmukh YS, Hansen MR, Sebastiani D. Allolio C, et al. Among authors: sebastiani d. J Phys Chem B. 2013 Aug 29;117(34):9939-46. doi: 10.1021/jp4033468. Epub 2013 Aug 16. J Phys Chem B. 2013. PMID: 23909514

3

Phycocyanobilin in solution--a solvent triggered molecular switch.

Watermann T, Elgabarty H, Sebastiani D. Watermann T, et al. Among authors: sebastiani d. Phys Chem Chem Phys. 2014 Apr 7;16(13):6146-52. doi: 10.1039/c3cp54307b. Phys Chem Chem Phys. 2014. PMID: 24561966

4

Local microphase separation of a binary liquid under nanoscale confinement.

Guo XY, Watermann T, Sebastiani D. Guo XY, et al. Among authors: sebastiani d. J Phys Chem B. 2014 Aug 28;118(34):10207-13. doi: 10.1021/jp505203t. Epub 2014 Aug 19. J Phys Chem B. 2014. PMID: 25105217

5

Ab initio H2O in realistic hydrophilic confinement.

Allolio C, Klameth F, Vogel M, Sebastiani D. Allolio C, et al. Among authors: sebastiani d. Chemphyschem. 2014 Dec 15;15(18):3955-62. doi: 10.1002/cphc.201402371. Epub 2014 Sep 11. Chemphyschem. 2014. PMID: 25208765

6

Dynamical Dimension to the Hofmeister Series: Insights from First-Principles Simulations.

Bekçioğlu-Neff G, Allolio C, Desmukh YS, Hansen MR, Sebastiani D. Bekçioğlu-Neff G, et al. Among authors: sebastiani d. Chemphyschem. 2016 Apr 18;17(8):1166-73. doi: 10.1002/cphc.201501150. Epub 2016 Feb 11. Chemphyschem. 2016. PMID: 26864593

7

Generalization of the electronic susceptibility for arbitrary molecular geometries.

Scherrer A, Dreßler C, Ahlert P, Sebastiani D. Scherrer A, et al. Among authors: sebastiani d. J Chem Phys. 2016 Apr 14;144(14):144111. doi: 10.1063/1.4945372. J Chem Phys. 2016. PMID: 27083712

8

Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase.

Scherrer A, Vuilleumier R, Sebastiani D. Scherrer A, et al. Among authors: sebastiani d. J Chem Phys. 2016 Aug 28;145(8):084101. doi: 10.1063/1.4960653. J Chem Phys. 2016. PMID: 27586898

9

Polar solvent fluctuations drive proton transfer in hydrogen bonded complexes of carboxylic acid with pyridines: NMR, IR and ab initio MD study.

Koeppe B, Pylaeva SA, Allolio C, Sebastiani D, Nibbering ET, Denisov GS, Limbach HH, Tolstoy PM. Koeppe B, et al. Among authors: sebastiani d. Phys Chem Chem Phys. 2017 Jan 4;19(2):1010-1028. doi: 10.1039/c6cp06677a. Phys Chem Chem Phys. 2017. PMID: 27942642

10

Structural heterogeneity in a parent ground-state structure of AnPixJg2 revealed by theory and spectroscopy.

Scarbath-Evers LK, Jähnigen S, Elgabarty H, Song C, Narikawa R, Matysik J, Sebastiani D. Scarbath-Evers LK, et al. Among authors: sebastiani d. Phys Chem Chem Phys. 2017 May 31;19(21):13882-13894. doi: 10.1039/c7cp01218g. Phys Chem Chem Phys. 2017. PMID: 28513754

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