Lab Key visual
Development of Hybrid QM/MM Methods for Combined Quantum/Classical Car-Parrinello Simulations. – Development of Long-Time Scale Techniques for Ab initio MD Simulations. – In situ Simulations of Chemical Reactions in Gas Phase and in Solution. – Ab initio Simulations of Biological Systems.

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.

Latest Publications

Ruddlesden–Popper Phases of Methylammonium-Based Two-Dimensional Perovskites with 5-Ammonium Valeric Acid AVA2MAn–1PbnI3n+1 with n = 1, 2, and 3

N. Ashari Astani; F. Jahanbakhshi; M. Mladenovic; A. Q. M. Alanazi; I. Ahmadabadi et al. 

Journal of Physical Chemistry Letters. 2019-06-10. Vol. 10, p. 3543-3549. DOI : 10.1021/acs.jpclett.9b01111.

Cu–Al Spinel as a Highly Active and Stable Catalyst for the Reverse Water Gas Shift Reaction

A. Bahmanpour; F. E. Héroguel; M. Kiliç; C. J. Baranowski; L. Artiglia et al. 

ACS Catalysis. 2019-06-03. DOI : 10.1021/acscatal.9b01822.

Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair

P. Diamantis; I. Tavernelli; U. Rothlisberger 

Journal Of Chemical Theory And Computation. 2019-03-01. Vol. 15, num. 3, p. 2042-2052. DOI : 10.1021/acs.jctc.8b00645.

Applications of Artificial Intelligence to Computational Chemistry

N. J. Browning / U. Röthlisberger (Dir.)  

Lausanne: EPFL, 2019. DOI : 10.5075/epfl-thesis-9645.

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

M. P. Bircher; P. Lopez-Tarifa; U. Rothlisberger 

Journal Of Chemical Theory And Computation. 2019-01-01. Vol. 15, num. 1, p. 557-571. DOI : 10.1021/acs.jctc.8b00897.

Effect of graphene oxide nanosheets on visible light-assisted antibacterial activity of vertically-aligned copper oxide nanowire arrays

F. Kiani; N. Ashari Astani; R. Rahighi; A. Tayyebi; M. Tayebi et al. 

Journal of Colloid and Interface Science. 2018-07-01. Vol. 521, p. 119-131. DOI : 10.1016/j.jcis.2018.03.013.

All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome

L. Casalino; G. Palermo; A. Spinello; U. Röthlisberger; A. Magistrato 

Proceedings of the National Academy of Sciences of the United States of America. 2018-06-26. Vol. 115, num. 26, p. 6584-6589. DOI : 10.1073/pnas.1802963115.

Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange Calculations

M. P. Bircher; U. Röthlisberger 

Journal of Physical Chemistry Letters. 2018-06-25. Vol. 9, num. 14, p. 3886-3890. DOI : 10.1021/acs.jpclett.8b01620.

Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases

M. P. Bircher; U. Röthlisberger 

J Chem Theory Comput. 2018-05-04. Vol. 14, num. 6, p. 3184-3195. DOI : 10.1021/acs.jctc.8b00069.

The Structure of the Protonated Serine Octamer

V. Scutelnic; M. A. S. Perez; M. Marianski; S. Warnke; A. Gregor et al. 

Journal of the American Chemical Society. 2018-04-11. Vol. 120, num. 24, p. 7554-7560. DOI : 10.1021/jacs.8b02118.

A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations

E. Liberatore; R. Meli; U. Röthlisberger 

Journal of Chemical Theory and Computation. 2018-04-06. Vol. 14, num. 6, p. 2834-2842. DOI : 10.1021/acs.jctc.7b01189.

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

M. P. Bircher / U. Röthlisberger (Dir.)  

Lausanne: EPFL, 2018. DOI : 10.5075/epfl-thesis-9041.