Tavernelli I - Search Results

1

Integrating computational methods to retrofit enzymes to synthetic pathways.

Brunk E, Neri M, Tavernelli I, Hatzimanikatis V, Rothlisberger U. Brunk E, et al. Among authors: tavernelli i. Biotechnol Bioeng. 2012 Feb;109(2):572-82. doi: 10.1002/bit.23334. Epub 2011 Sep 28. Biotechnol Bioeng. 2012. PMID: 21928337

2

Optimizing Quantum Classification Algorithms on Classical Benchmark Datasets.

John M, Schuhmacher J, Barkoutsos P, Tavernelli I, Tacchino F. John M, et al. Among authors: tavernelli i. Entropy (Basel). 2023 May 27;25(6):860. doi: 10.3390/e25060860. Entropy (Basel). 2023. PMID: 37372204 Free PMC article.

3

Spin-Flip Unitary Coupled Cluster Method: Toward Accurate Description of Strong Electron Correlation on Quantum Computers.

Pavošević F, Tavernelli I, Rubio A. Pavošević F, et al. Among authors: tavernelli i. J Phys Chem Lett. 2023 Sep 7;14(35):7876-7882. doi: 10.1021/acs.jpclett.3c01935. Epub 2023 Aug 28. J Phys Chem Lett. 2023. PMID: 37639229

4

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.

5

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

6

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

7

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.

8

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

9

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

10

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

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