
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.
A. Krishna; V. Skorjanc; M. Dankl; J. Hieulle; H. Phirke et al.
Acs Energy Letters. 2023-08-01. Vol. 8, num. 8, p. 3604-3613. DOI : 10.1021/acsenergylett.3c01029.B. Raghavan; F. K. Schackert; A. Levy; S. K. Johnson; E. Ippoliti et al.
Journal Of Chemical Information And Modeling. 2023-03-13. Vol. 63, num. 5, p. 1406-1412. DOI : 10.1021/acs.jcim.2c01620.A. Das; S. Bhattacharyya; E. J. Rohwer; M. Gazzetto; A. Cannizzo et al.
Journal Of Molecular Liquids. 2023-03-07. Vol. 377, p. 121551. DOI : 10.1016/j.molliq.2023.121551.J. Villard; M. Kilic; U. Rothlisberger
Journal Of Chemical Theory And Computation. 2023-02-14. Vol. 19, num. 3, p. 1080-1097. DOI : 10.1021/acs.jctc.2c01078.F. L. Mouvet / U. Röthlisberger (Dir.)
Lausanne, EPFL, 2023.J. Villard / U. Röthlisberger (Dir.)
Lausanne, EPFL, 2023.G. Frisari / U. Röthlisberger (Dir.)
Lausanne, EPFL, 2023.S. M. Salehi; S. Kaeser; K. Toepfer; P. Diamantis; R. Pfister et al.
Physical Chemistry Chemical Physics. 2022-10-05. Vol. 24, num. 42, p. 26046-26060. DOI : 10.1039/d2cp02857c.S. Yilmaz; E. G. Acar; G. Yanalak; E. Aslan; M. Kilic et al.
Applied Surface Science. 2022-08-15. Vol. 593, p. 153398. DOI : 10.1016/j.apsusc.2022.153398.A. Mishra; D. J. Kubicki; A. Boziki; R. D. Chavan; M. Dankl et al.
Acs Energy Letters. 2022-08-12. Vol. 7, num. 8, p. 2745-2752. DOI : 10.1021/acsenergylett.2c00877.S. C. van Keulen; J. Martin; F. Colizzi; E. Frezza; D. Trpevski et al.
Wiley Interdisciplinary Reviews-Computational Molecular Science. 2022-06-14. p. e1623. DOI : 10.1002/wcms.1623.Y-R. Wang; A. Senocrate; M. Mladenovic; A. Ducinskas; G. Y. Kim et al.
Advanced Energy Materials. 2022-05-31. p. 2200768. DOI : 10.1002/aenm.202200768.