Ursula Rothlisberger
Ursula Rothlisberger
Professor of Computational Chemistry and Biochemistry
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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
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
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
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
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
Optimization of Effective Atom Centered Potentials for London Dispersion Forces<? format?> in Density Functional Theory
OA Von Lilienfeld, I Tavernelli, U Rothlisberger, D Sebastiani
Physical review letters 93 (15), 153004, 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
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
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
Trajectory Surface Hopping within Linear Response Time-Dependent<? format?> Density-Functional Theory
E Tapavicza, I Tavernelli, U Rothlisberger
Physical review letters 98 (2), 023001, 2007
Structural and electronic properties of sodium microclusters (n=2–20) at low and high temperatures: New insights from abinitio molecular dynamics studies
U Röthlisberger, W Andreoni
The Journal of chemical physics 94 (12), 8129-8151, 1991
Structure of nanoscale silicon clusters
U Röthlisberger, W Andreoni, M Parrinello
Physical review letters 72 (5), 665, 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
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
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
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
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
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
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
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
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