Items where Author is "Rothlisberger, Ursula"

2022

Salehi, Seyedeh Maryam and Kaser, Silvan and Töpfer, Kai and Diamantis, Polydefkis and Pfister, Rolf and Hamm, Peter and Rothlisberger, Ursula and Meuwly, Markus. (2022) Hydration dynamics and IR spectroscopy of 4-fluorophenol. Physical Chemistry Chemical Physics, 24 (42). pp. 26046-26060.

2020

Buchter, Valentin and Ong, Yih Ching and Mouvet, François and Ladaycia, Abdallah and Lepeltier, Elise and Rothlisberger, Ursula and Keiser, Jennifer and Gasser, Gilles. (2020) Multidisciplinary preclinical investigations on three oxamniquine analogues as novel drug candidates for schistosomiasis. Chemistry (Weinheim an der Bergstrasse, Germany), 26 (66). pp. 15232-15241.

2018

Flores-Livas, Jose A. and Tomerini, Daniele and Amsler, Maximilian and Boziki, Ariadni and Rothlisberger, Ursula and Goedecker, Stefan. (2018) Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression. Physical Review Materials, 2 (8). 085201.

El Hage, Krystel and Brickel, Sebastian and Hermelin, Sylvain and Gaulier, Geoffrey and Schmidt, Cédric and Bonacina, Luigi and van Keulen, Siri C. and Bhattacharyya, Swarnendu and Chergui, Majed and Hamm, Peter and Rothlisberger, Ursula and Wolf, Jean-Pierre and Meuwly, Markus. (2018) Implications of short time scale dynamics on long time processes. Structural Dynamics, 4 (6). 061507.

2017

Wörner, Hans Jakob and Arrell, Christopher A. and Banerji, Natalie and Cannizzo, Andrea and Chergui, Majed and Das, Akshaya K. and Hamm, Peter and Keller, Ursula and Kraus, Peter M. and Liberatore, Elisa and Lopez-Tarifa, Pablo and Lucchini, Matteo and Meuwly, Markus and Milne, Chris and Moser, Jacques-E. and Rothlisberger, Ursula and Smolentsev, Grigory and Teuscher, Joël and van Bokhoven, Jeroen A. and Wenger, Oliver. (2017) Charge migration and charge transfer in molecular systems. Structural Dynamics, 4 (6). 061508.

Bircher, Martin P. and Liberatore, Elisa and Browning, Nicholas J. and Brickel, Sebastian and Hofmann, Cornelia and Patoz, Aurélien and Unke, Oliver T. and Zimmermann, Tomáš and Chergui, Majed and Hamm, Peter and Keller, Ursula and Meuwly, Markus and Woerner, Hans-Jakob and Vaníček, Jiří and Rothlisberger, Ursula. (2017) Nonadiabatic effects in electronic and nuclear dynamics. Structural Dynamics, 4 (6). 061510.

Antipov, Sergey V. and Bhattacharyya, Swarnendu and El Hage, Krystel and Xu, Zhen-Hao and Meuwly, Markus and Rothlisberger, Ursula and Vaníček, Jiří. (2017) Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches. Structural Dynamics, 4 (6). 061509.

2007

Lin, I. Chun and Coutinho-Neto, Mauricio D. and Felsenheimer, Camille and von Lilienfeld, O. Anatole and Tavernelli, Ivano and Rothlisberger, Ursula. (2007) Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr. Physical review B: Condensed matter and materials physics, 75 (20). p. 205131.

Lin, I. Chun and von Lilienfeld, O. Anatole and Coutinho-Neto, Mauricio D. and Tavernelli, Ivano and Rothlisberger, Ursula. (2007) Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT. Journal of Physical Chemistry B, 111 (51). pp. 14346-14354.

Tapavicza, Enrico and Lin, I. Chun and von Lilienfeld, O. Anatole and Tavernelli, Ivano and Coutinho-Neto, Mauricio D. and Rothlisberger, Ursula. (2007) Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory. Journal of Chemical Theory and Computation, 3 (5). pp. 1673-1679.

2005

von Lilienfeld, O. Anatole and Tavernelli, Ivano and Rothlisberger, Ursula and Sebastiani, Daniel. (2005) Variational optimization of effective atom centered potentials for molecular properties. Journal of Chemical Physics, 122 (1). p. 14113.

von Lilienfeld, O. Anatole and Lins, Roberto D. and Rothlisberger, Ursula. (2005) Variational particle number approach for rational compound design. Physical Review Letters, 95 (15). p. 153002.

2004

von Lilienfeld, O. Anatole and Tavernelli, Ivano and Rothlisberger, Ursula and Sebastiani, Daniel. (2004) Optimization of effective atom centered potentials for london dispersion forces in density functional theory. Physical review letters, 93 (15). p. 153004.