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

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

N. Bruce; D. Narzi; D. Trpevski; S. C. van Keulen; A. G. Nair et al. 

PLOS Computational Biology. 2019-10-30. Vol. 15, num. 10, p. e1007382.

Association of Both Inhibitory and Stimulatory G alpha Subunits Implies Adenylyl Cyclase 5 Deactivation

S. C. van Keulen; D. Narzi; U. Rothlisberger 

Biochemistry. 2019-10-22. Vol. 58, num. 42, p. 4317-4324. DOI : 10.1021/acs.biochem.9b00662.

Atomic-Level Microstructure of Efficient Formamidinium-Based Perovskite Solar Cells Stabilized by 5-Ammonium Valeric Acid Iodide Revealed by Multinuclear and Two-Dimensional Solid-State NMR

A. Q. M. Alanazi; D. J. Kubicki; D. Prochowicz; E. A. R. Alharbi; M. E. F. Bouduban et al. 

Journal of the American Chemical Society. 2019-10-08. Vol. 141, num. 44, p. 17659-17669. DOI : 10.1021/jacs.9b07381.

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

N. J. Bruce; D. Narzi; D. Trpevski; S. C. van Keulen; A. G. Nair et al. 

Plos Computational Biology. 2019-10-01. Vol. 15, num. 10, p. e1007382. DOI : 10.1371/journal.pcbi.1007382.

Crosslinking Allosteric Sites on the Nucleosome

L. K. Batchelor; L. De Falco; T. von Erlach; D. Sharma; Z. Adhireksan et al. 

Angewandte Chemie-International Edition. 2019-09-18. DOI : 10.1002/anie.201906423.

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

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

Journal of Chemical Theory and Computation. 2019-09-09. Vol. 15, num. 10, p. 5601-5613. DOI : 10.1021/acs.jctc.9b00424.

Ultrafast nuclear dynamics of the acetylene cation C2H2+ and its impact on the infrared probe pulse induced C-H bond breaking efficiency

N. Hartmann; S. Bhattacharyya; F. Schlaepfer; M. Volkov; Z. Schumacher et al. 

Physical Chemistry Chemical Physics. 2019-09-07. Vol. 21, num. 33, p. 18380-18385. DOI : 10.1039/c9cp03138c.

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. M. Bahmanpour; F. Héroguel; M. Kılıç; C. J. Baranowski; L. Artiglia et al. 

ACS Catalysis. 2019-06-03. Vol. 9, num. 7, p. 6243-6251. 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.