| Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers S Mathew, A Yella, P Gao, R Humphry-Baker, BFE Curchod, ... Nature chemistry 6 (3), 242-247, 2014 | 3830 | 2014 |
| Optimization of effective atom centered potentials for London dispersion forces in density functional theory OA Von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani Physical review letters 93 (15), 153004, 2004 | 589 | 2004 |
| New paradigm in molecular engineering of sensitizers for solar cell applications T Bessho, E Yoneda, JH Yum, M Guglielmi, I Tavernelli, H Imai, ... Journal of the American Chemical Society 131 (16), 5930-5934, 2009 | 416 | 2009 |
| Trajectory surface hopping within linear response time-dependent density-functional theory E Tapavicza, I Tavernelli, U Rothlisberger Physical review letters 98 (2), 023001, 2007 | 367 | 2007 |
| Binding of organometallic ruthenium (II) and osmium (II) complexes to an oligonucleotide: a combined mass spectrometric and theoretical study A Dorcier, PJ Dyson, C Gossens, U Rothlisberger, R Scopelliti, ... Organometallics 24 (9), 2114-2123, 2005 | 226 | 2005 |
| Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections IC Lin, AP Seitsonen, I Tavernelli, U Rothlisberger Journal of chemical theory and computation 8 (10), 3902-3910, 2012 | 220 | 2012 |
| Importance of van der Waals interactions in liquid water IC Lin, AP Seitsonen, MD Coutinho-Neto, I Tavernelli, U Rothlisberger The Journal of Physical Chemistry B 113 (4), 1127-1131, 2009 | 207 | 2009 |
| Quantum optimization using variational algorithms on near-term quantum devices N Moll, P Barkoutsos, LS Bishop, JM Chow, A Cross, DJ Egger, S Filipp, ... Quantum Science and Technology 3 (3), 030503, 2018 | 196 | 2018 |
| Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction J Blumberger, L Bernasconi, I Tavernelli, R Vuilleumier, M Sprik Journal of the American Chemical Society 126 (12), 3928-3938, 2004 | 196 | 2004 |
| Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry E Tapavicza, I Tavernelli, U Rothlisberger, C Filippi, ME Casida The Journal of Chemical Physics 129 (12), 124108, 2008 | 195 | 2008 |
| Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr IC Lin, MD Coutinho-Neto, C Felsenheimer, OA von Lilienfeld, I Tavernelli, ... Physical Review B 75 (20), 205131, 2007 | 177 | 2007 |
| Influence of hydrogen-bonding substituents on the cytotoxicity of RAPTA compounds C Scolaro, TJ Geldbach, S Rochat, A Dorcier, C Gossens, A Bergamo, ... Organometallics 25 (3), 756-765, 2006 | 172 | 2006 |
| Acid-induced degradation of phosphorescent dopants for OLEDs and its application to the synthesis of tris-heteroleptic iridium (III) bis-cyclometalated complexes E Baranoff, BFE Curchod, J Frey, R Scopelliti, F Kessler, I Tavernelli, ... Inorganic chemistry 51 (1), 215-224, 2012 | 157 | 2012 |
| Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa M Cascella, A Magistrato, I Tavernelli, P Carloni, U Rothlisberger Proceedings of the National Academy of Sciences 103 (52), 19641-19646, 2006 | 152 | 2006 |
| Trajectory‐based nonadiabatic dynamics with time‐dependent density functional theory BFE Curchod, U Rothlisberger, I Tavernelli ChemPhysChem 14 (7), 1314-1340, 2013 | 149 | 2013 |
| Microsolvation effects on the excited-state dynamics of protonated tryptophan SR Mercier, OV Boyarkin, A Kamariotis, M Guglielmi, I Tavernelli, ... Journal of the American Chemical Society 128 (51), 16938-16943, 2006 | 138 | 2006 |
| Molecular dynamics in electronically excited states using time-dependent density functional theory I Tavernelli*, UF Röhrig, U Rothlisberger Molecular Physics 103 (6-8), 963-981, 2005 | 137 | 2005 |
| Molecular engineering of a fluorene donor for dye-sensitized solar cells A Yella, R Humphry-Baker, BFE Curchod, N Ashari Astani, J Teuscher, ... Chemistry of Materials 25 (13), 2733-2739, 2013 | 136 | 2013 |
| Nonadiabatic coupling vectors within linear response time-dependent density functional theory I Tavernelli, E Tapavicza, U Rothlisberger The Journal of chemical physics 130 (12), 124107, 2009 | 128 | 2009 |
| A novel Hamiltonian replica exchange MD protocol to enhance protein conformational space sampling R Affentranger, I Tavernelli, EE Di Iorio Journal of Chemical Theory and Computation 2 (2), 217-228, 2006 | 127 | 2006 |
Basile F. E. CurchodDepartment of Chemistry, Durham UniversityAdresse e-mail validée de durham.ac.uk
