Tavernelli I - Search Results

1

Acid-induced degradation of phosphorescent dopants for OLEDs and its application to the synthesis of tris-heteroleptic iridium(III) bis-cyclometalated complexes.

Baranoff E, Curchod BF, Frey J, Scopelliti R, Kessler F, Tavernelli I, Rothlisberger U, Grätzel M, Nazeeruddin MK. Baranoff E, et al. Among authors: tavernelli i. Inorg Chem. 2012 Jan 2;51(1):215-24. doi: 10.1021/ic202162q. Epub 2011 Dec 9. Inorg Chem. 2012. PMID: 22148629

2

A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born-Oppenheimer formulation of molecular quantum systems.

Kovyrshin A, Skogh M, Broo A, Mensa S, Sahin E, Crain J, Tavernelli I. Kovyrshin A, et al. Among authors: tavernelli i. J Chem Phys. 2023 Jun 7;158(21):214119. doi: 10.1063/5.0150291. J Chem Phys. 2023. PMID: 37272571

3

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: tavernelli i. 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.

4

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: tavernelli i. J Chem Phys. 2005 Jan 1;122(1):14113. doi: 10.1063/1.1829051. J Chem Phys. 2005. PMID: 15638648

5

Microsolvation effects on the excited-state dynamics of protonated tryptophan.

Mercier SR, Boyarkin OV, Kamariotis A, Guglielmi M, Tavernelli I, Cascella M, Rothlisberger U, Rizzo TR. Mercier SR, et al. Among authors: tavernelli i. J Am Chem Soc. 2006 Dec 27;128(51):16938-43. doi: 10.1021/ja065980n. J Am Chem Soc. 2006. PMID: 17177445

6

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa.

Cascella M, Magistrato A, Tavernelli I, Carloni P, Rothlisberger U. Cascella M, et al. Among authors: tavernelli i. Proc Natl Acad Sci U S A. 2006 Dec 26;103(52):19641-6. doi: 10.1073/pnas.0607890103. Epub 2006 Dec 18. Proc Natl Acad Sci U S A. 2006. PMID: 17179046 Free PMC article.

7

Trajectory surface hopping within linear response time-dependent density-functional theory.

Tapavicza E, Tavernelli I, Rothlisberger U. Tapavicza E, et al. Among authors: tavernelli i. Phys Rev Lett. 2007 Jan 12;98(2):023001. doi: 10.1103/PhysRevLett.98.023001. Epub 2007 Jan 8. Phys Rev Lett. 2007. PMID: 17358601

8

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: tavernelli i. 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

9

Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations.

Cascella M, Cuendet MA, Tavernelli I, Rothlisberger U. Cascella M, et al. Among authors: tavernelli i. J Phys Chem B. 2007 Aug 30;111(34):10248-52. doi: 10.1021/jp071938i. Epub 2007 Aug 3. J Phys Chem B. 2007. PMID: 17676788

10

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT.

Lin IC, Lilienfeld OA, Coutinho-Neto MD, Tavernelli I, Rothlisberger U. Lin IC, et al. Among authors: tavernelli i. J Phys Chem B. 2007 Dec 27;111(51):14346-54. doi: 10.1021/jp0750102. Epub 2007 Dec 5. J Phys Chem B. 2007. PMID: 18052270

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