Items where Author is "Mohr, Stephan"

2020

Ratcliff, Laura E. and Dawson, William and Fisicaro, Giuseppe and Caliste, Damien and Mohr, Stephan and Degomme, Augustin and Videau, Brice and Cristiglio, Viviana and Stella, Martina and D'Alessandro, Marco and Goedecker, Stefan and Nakajima, Takahito and Deutsch, Thierry and Genovese, Luigi. (2020) Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. Journal of Chemical Physics, 152 (19). p. 194110.

2015

Mohr, Stephan and Ratcliff, Laura E. and Genovese, Luigi and Caliste, Damien and Boulanger, Paul and Goedecker, Stefan and Deutsch, Thierry. (2015) Accurate and efficient linear scaling DFT calculations with universal applicability. Physical Chemistry Chemical Physics, 17 (47). pp. 31360-31370.

2014

Mohr, Stephan and Pochet, Pascal and Amsler, Maximilian and Schaefer, Bastian and Sadeghi, Ali and Genovese, Luigi and Goedecker, Stefan. (2014) Boron aggregation in the ground states of boron-carbon fullerenes. Physical Review B, 89 (4). 041404.

Mohr, Stephan and Ratcliff, Laura E. and Boulanger, Paul and Genovese, Luigi and Caliste, Damien and Deutsch, Thierry and Goedecker, Stefan. (2014) Daubechies wavelets for linear scaling density functional theory. Journal of Chemical Physics, 140 (20). p. 204110.

Schaefer, Bastian and Mohr, Stephan and Amsler, Maximilian and Goedecker, Stefan. (2014) Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways. Journal of Chemical Physics, 140 (21). p. 214102.

2013

Mohr, Stephan. Fast and accurate electronic structure methods : large systems and applications to boron-carbon heterofullerenes. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

Sadeghi, Ali and Ghasemi, S. Alireza and Schaefer, Bastian and Mohr, Stephan and Lill, Markus A. and Goedecker, Stefan. (2013) Metrics for measuring distances in configuration spaces. Journal of Chemical Physics, 139 (18). p. 184118.

2011

Sicher, Michael and Mohr, Stephan and Goedecker, Stefan. (2011) Efficient moves for global geometry optimization methods and their application to binary systems. Journal of Chemical Physics, 134 (4). 044106.