| 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 | 4888 | 2014 |
| Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells J Jeong, M Kim, J Seo, H Lu, P Ahlawat, A Mishra, Y Yang, MA Hope, ... Nature 592 (7854), 381-385, 2021 | 2320 | 2021 |
| Entropic stabilization of mixed A-cation ABX 3 metal halide perovskites for high performance perovskite solar cells C Yi, J Luo, S Meloni, A Boziki, N Ashari-Astani, C Grätzel, ... Energy & Environmental Science 9 (2), 656-662, 2016 | 1270 | 2016 |
| A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations A Laio, J VandeVondele, U Rothlisberger The Journal of chemical physics 116 (16), 6941-6947, 2002 | 771 | 2002 |
| Ionic polarization-induced current–voltage hysteresis in CH3NH3PbX3 perovskite solar cells S Meloni, T Moehl, W Tress, M Franckevičius, M Saliba, YH Lee, P Gao, ... Nature communications 7 (1), 10334, 2016 | 738 | 2016 |
| 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 | 648 | 2004 |
| Vapor-assisted deposition of highly efficient, stable black-phase FAPbI3 perovskite solar cells H Lu, Y Liu, P Ahlawat, A Mishra, WR Tress, FT Eickemeyer, Y Yang, F Fu, ... Science 370 (6512), eabb8985, 2020 | 572 | 2020 |
| 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 | 453 | 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 | 437 | 2007 |
| Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states E Brunk, U Rothlisberger Chemical reviews 115 (12), 6217-6263, 2015 | 433 | 2015 |
| Structural and electronic properties of sodium microclusters (n=2–20) at low and high temperatures: New insights from ab initio molecular dynamics studies U Röthlisberger, W Andreoni The Journal of chemical physics 94 (12), 8129-8151, 1991 | 427 | 1991 |
| Structure of nanoscale silicon clusters U Röthlisberger, W Andreoni, M Parrinello Physical review letters 72 (5), 665, 1994 | 386 | 1994 |
| The role and perspective of ab initio molecular dynamics in the study of biological systems P Carloni, U Rothlisberger, M Parrinello Accounts of Chemical Research 35 (6), 455-464, 2002 | 380 | 2002 |
| Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites MI Dar, G Jacopin, S Meloni, A Mattoni, N Arora, A Boziki, ... Science advances 2 (10), e1601156, 2016 | 369 | 2016 |
| Ligand substitutions between ruthenium–cymene compounds can control protein versus DNA targeting and anticancer activity Z Adhireksan, GE Davey, P Campomanes, M Groessl, CM Clavel, H Yu, ... Nature communications 5 (1), 3462, 2014 | 320 | 2014 |
| Quantitative photo activated localization microscopy: unraveling the effects of photoblinking P Annibale, S Vanni, M Scarselli, U Rothlisberger, A Radenovic PloS one 6 (7), e22678, 2011 | 317 | 2011 |
| 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 | 307 | 2012 |
| 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 | 260 | 2005 |
| D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations A Laio, J VandeVondele, U Rothlisberger The Journal of Physical Chemistry B 106 (29), 7300-7307, 2002 | 248 | 2002 |
| 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), 2008 | 241 | 2008 |
