LCBC

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

Halide Versus Nonhalide Salts: The Effects of Guanidinium Salts on the Structural, Morphological, and Photovoltaic Performances of Perovskite Solar Cells

M. H. Alotaibi; Y. A. Alzahrani; N. Arora; A. Alyamani; A. Albadri et al. 

Solar Rrl. 2019-07-26.  p. 1900234. DOI : 10.1002/solr.201900234.

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.

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

J. M. H. Olsen; V. Bolnykh; S. Meloni; E. Ippoliti; M. P. Bircher et al. 

Journal Of Chemical Theory And Computation. 2019-06-01. Vol. 15, num. 6, p. 3810-3823. DOI : 10.1021/acs.jctc.9b00093.

Combining machine learning models and Sabatier's principle to predict the activity of homogeneous catalysts

C. Corminboeuf; B. Meyer; B. Sawatlon; A. von Lilienfeld 

2019-03-31. National Meeting of the American-Chemical-Society (ACS), Orlando, FL, Mar 31-Apr 04, 2019.

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.

Pre-mRNA Splicing: The Gene Maturation Symphony of the Intron Lariat Spliceosome Revealed by Molecular Dynamics Simulations

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

2019-02-15. 63rd Annual Meeting of the Biophysical-Society, Baltimore, MD, Mar 02-06, 2019. p. 299A-299A. DOI : 10.1016/j.bpj.2018.11.1619.

Computational studies of the structural and optical properties of organic-inorganic lead halide perovskites.

A. Boziki / U. Röthlisberger (Dir.)  

Lausanne: EPFL, 2019. DOI : 10.5075/epfl-thesis-9703.

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.