Ursula Rothlisberger
Ursula Rothlisberger
Professor of Computational Chemistry and Biochemistry
確認したメール アドレス: epfl.ch
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
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
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
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
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
Ionic polarization-induced current–voltage hysteresis in CH 3 NH 3 PbX 3 perovskite solar cells
S Meloni, T Moehl, W Tress, M Franckevičius, M Saliba, YH Lee, P Gao, ...
Nature communications 7 (1), 1-9, 2016
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
Trajectory surface hopping within linear response time-dependent density-functional theory
E Tapavicza, I Tavernelli, U Rothlisberger
Physical review letters 98 (2), 023001, 2007
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
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
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, 3462, 2014
Sodium cluster ionisation potentials revisited: Higher-resolution measurements for Nax (x< 23) and their relation to bonding models
MM Kappes, M Schär, U Röthlisberger, C Yeretzian, E Schumacher
Chemical physics letters 143 (3), 251-258, 1988
Quantitative photo activated localization microscopy: unraveling the effects of photoblinking
P Annibale, S Vanni, M Scarselli, U Rothlisberger, A Radenovic
PloS one 6 (7), 2011
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
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
Structure and Dynamics of Liquid Water from ab Initio Molecular DynamicsX 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
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
Identification of clustering artifacts in photoactivated localization microscopy
P Annibale, S Vanni, M Scarselli, U Rothlisberger, A Radenovic
Nature methods 8 (7), 527, 2011
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
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