
Our research interests are concentrated on ab initio MD methods based on density functional theory (Car-Parrinello simulations) and their application, adaption and extension to systems of chemical and/or biological interest.
Our research interests are concentrated on ab initio MD methods based on density functional theory (Car-Parrinello simulations) and their application, adaption and extension to systems of chemical and/or biological interest.
D. Narzi; S. C. van Keulen; U. Röthlisberger
PLOS ONE. 2021-01-25. Vol. 16, num. 1, p. e0245197. DOI : 10.1371/journal.pone.0245197.V. Buchter; Y. C. Ong; F. Mouvet; A. Ladaycia; E. Lepeltier et al.
Chemistry-A European Journal. 2020-10-22. DOI : 10.1002/chem.202002856.M. P. Bircher; J. Villard; U. Rothlisberger
Journal Of Chemical Theory And Computation. 2020-10-13. Vol. 16, num. 10, p. 6550-6559. DOI : 10.1021/acs.jctc.0c00724.P. Diamantis; I. Tavernelli; U. Rothlisberger
Journal Of Chemical Theory And Computation. 2020-10-13. Vol. 16, num. 10, p. 6690-6701. DOI : 10.1021/acs.jctc.0c00568.H. Lu; Y. Liu; P. Ahlawat; A. Mishra; W. R. Tress et al.
Science. 2020-10-02. Vol. 370, num. 6512, p. eabb8985. DOI : 10.1126/science.abb8985.A. Boziki; M. Mladenovic; M. Gratzel; U. Rothlisberger
Physical Chemistry Chemical Physics. 2020-09-28. Vol. 22, num. 36, p. 20880-20890. DOI : 10.1039/d0cp03882b.F. Jahanbakhshi; M. Mladenovic; E. Kneschaurek; L. Merten; M. C. Gelvez-Rueda et al.
Journal Of Materials Chemistry A. 2020-09-14. Vol. 8, num. 34, p. 17732-17740. DOI : 10.1039/d0ta05022a.L. Peterhans; E. Nicolaidou; P. Diamantis; E. Alloa; M. Leclerc et al.
Chemistry Of Materials. 2020-09-08. Vol. 32, num. 17, p. 7347-7362. DOI : 10.1021/acs.chemmater.0c02251.R. Capelli; W. Lyu; V. Bolnykh; S. Meloni; J. M. H. Olsen et al.
Journal Of Physical Chemistry Letters. 2020-08-06. Vol. 11, num. 15, p. 6373-6381. DOI : 10.1021/acs.jpclett.0c00999.M. C. Gelvez-Rueda; P. Ahlawat; L. Merten; F. Jahanbakhshi; M. Mladenovic et al.
Advanced Functional Materials. 2020-07-19. p. 2003428. DOI : 10.1002/adfm.202003428.V. Bolnykh; U. Rothlisberger; P. Carloni
Israel Journal Of Chemistry. 2020-05-25. DOI : 10.1002/ijch.202000022.M. G. Chiariello; V. Bolnykh; E. Ippoliti; S. Meloni; J. M. H. Olsen et al.
Journal Of The American Chemical Society. 2020-04-22. Vol. 142, num. 16, p. 7254-7258. DOI : 10.1021/jacs.9b13588.