Curchod BF - 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: curchod bf. Inorg Chem. 2012 Jan 2;51(1):215-24. doi: 10.1021/ic202162q. Epub 2011 Dec 9. Inorg Chem. 2012. PMID: 22148629

2

Extending the Applicability of the Multiple-Spawning Framework for Nonadiabatic Molecular Dynamics.

Lassmann Y, Hollas D, Curchod BFE. Lassmann Y, et al. J Phys Chem Lett. 2022 Dec 29;13(51):12011-12018. doi: 10.1021/acs.jpclett.2c03295. Epub 2022 Dec 21. J Phys Chem Lett. 2022. PMID: 36541684 Free PMC article.

3

Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables.

Prlj A, Hollas D, Curchod BFE. Prlj A, et al. J Phys Chem A. 2023 Sep 7;127(35):7400-7409. doi: 10.1021/acs.jpca.3c02333. Epub 2023 Aug 9. J Phys Chem A. 2023. PMID: 37556330 Free PMC article.

4

On nonadiabatic coupling vectors in time-dependent density functional theory.

Tavernelli I, Curchod BF, Rothlisberger U. Tavernelli I, et al. Among authors: curchod bf. J Chem Phys. 2009 Nov 21;131(19):196101. doi: 10.1063/1.3265858. J Chem Phys. 2009. PMID: 19929081

5

Reactions of alkynes with [RuCl(cyclopentadienyl)] complexes: the important first steps.

Dutta B, Curchod BF, Campomanes P, Solari E, Scopelliti R, Rothlisberger U, Severin K. Dutta B, et al. Among authors: curchod bf. Chemistry. 2010 Jul 26;16(28):8400-9. doi: 10.1002/chem.201000855. Chemistry. 2010. PMID: 20583066

6

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond.

Tavernelli I, Curchod BF, Laktionov A, Rothlisberger U. Tavernelli I, et al. Among authors: curchod bf. J Chem Phys. 2010 Nov 21;133(19):194104. doi: 10.1063/1.3503765. J Chem Phys. 2010. PMID: 21090851

7

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.

Curchod BF, Tavernelli I, Rothlisberger U. Curchod BF, et al. Phys Chem Chem Phys. 2011 Feb 28;13(8):3231-6. doi: 10.1039/c0cp02175j. Epub 2011 Jan 25. Phys Chem Chem Phys. 2011. PMID: 21264437

8

Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena.

Curchod BF, Campomanes P, Laktionov A, Neri M, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U. Curchod BF, et al. Chimia (Aarau). 2011;65(5):330-3. doi: 10.2533/chimia.2011.330. Chimia (Aarau). 2011. PMID: 21744687 Free article.

9

The cause for tremendous acceleration of chloride substitution via base catalysis in the chloro pentaammine cobalt(III) ion.

Curchod BF, Rotzinger FP. Curchod BF, et al. Inorg Chem. 2011 Sep 19;50(18):8728-40. doi: 10.1021/ic102034n. Epub 2011 Aug 19. Inorg Chem. 2011. PMID: 21854022

10

Pushing the frontiers of first-principles based computer simulations of chemical and biological systems.

Brunk E, Ashari N, Athri P, Campomanes P, de Carvalho FF, Curchod BF, Diamantis P, Doemer M, Garrec J, Laktionov A, Micciarelli M, Neri M, Palermo G, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U. Brunk E, et al. Among authors: curchod bf. Chimia (Aarau). 2011;65(9):667-71. doi: 10.2533/chimia.2011.667. Chimia (Aarau). 2011. PMID: 22026176 Free article. Review.

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