Stephan Mohr
Stephan Mohr
CSO, Nextmol
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Cited by
Cited by
Siesta: Recent developments and applications
A Garcia, N Papior, A Akhtar, E Artacho, V Blum, E Bosoni, P Brandimarte, ...
The Journal of chemical physics 152 (20), 204108, 2020
Metrics for measuring distances in configuration spaces
A Sadeghi, SA Ghasemi, B Schaefer, S Mohr, MA Lill, S Goedecker
The Journal of chemical physics 139 (18), 184118, 2013
Accurate and efficient linear scaling DFT calculations with universal applicability
S Mohr, LE Ratcliff, L Genovese, D Caliste, P Boulanger, S Goedecker, ...
Physical Chemistry Chemical Physics 17 (47), 31360-31370, 2015
Daubechies wavelets for linear scaling density functional theory
S Mohr, LE Ratcliff, P Boulanger, L Genovese, D Caliste, T Deutsch, ...
The Journal of chemical physics 140 (20), 204110, 2014
Challenges in large scale quantum mechanical calculations
LE Ratcliff, S Mohr, G Huhs, T Deutsch, M Masella, L Genovese
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1290, 2017
Efficient moves for global geometry optimization methods and their application to binary systems
M Sicher, S Mohr, S Goedecker
The Journal of chemical physics 134 (4), 044106, 2011
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ...
The Journal of chemical physics 152 (19), 194110, 2020
Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways
B Schaefer, S Mohr, M Amsler, S Goedecker
The Journal of chemical physics 140 (21), 214102, 2014
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
S Mohr, W Dawson, M Wagner, D Caliste, T Nakajima, L Genovese
Journal of Chemical Theory and Computation 13 (10), 4684-4698, 2017
Complexity reduction in large quantum systems: fragment identification and population analysis via a local optimized minimal basis
S Mohr, M Masella, LE Ratcliff, L Genovese
Journal of chemical theory and computation 13 (9), 4079-4088, 2017
Linear scaling DFT calculations for large tungsten systems using an optimized local basis
S Mohr, M Eixarch, M Amsler, MJ Mantsinen, L Genovese
Nuclear Materials and Energy 15, 64-70, 2018
Fragment approach to constrained density functional theory calculations using Daubechies wavelets
LE Ratcliff, L Genovese, S Mohr, T Deutsch
The Journal of Chemical Physics 142 (23), 234105, 2015
The CECAM electronic structure library and the modular software development paradigm
MJT Oliveira, N Papior, Y Pouillon, V Blum, E Artacho, D Caliste, ...
The Journal of chemical physics 153 (2), 024117, 2020
Complexity reduction in density functional theory calculations of large systems: system partitioning and fragment embedding
W Dawson, S Mohr, LE Ratcliff, T Nakajima, L Genovese
Journal of Chemical Theory and Computation 16 (5), 2952-2964, 2020
A structured approach to performance analysis
M Wagner, S Mohr, J Giménez, J Labarta
International Workshop on Parallel Tools for High Performance Computing, 1-15, 2017
Boron aggregation in the ground states of boron-carbon fullerenes
S Mohr, P Pochet, M Amsler, B Schaefer, A Sadeghi, L Genovese, ...
Physical Review B 89 (4), 041404, 2014
A massively parallel algorithm for the approximate calculation of inverse p-th roots of large sparse matrices
M Lass, S Mohr, H Wiebeler, TD Kühne, C Plessl
Proceedings of the Platform for Advanced Scientific Computing Conference, 1-11, 2018
Thermal and oxidation stability of TixW1−x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy
C Kalha, S Bichelmaier, NK Fernando, JV Berens, PK Thakur, TL Lee, ...
Journal of Applied Physics 129 (19), 195302, 2021
Size dependence of the dissociation process of spherical hydrate particles via microsecond molecular dynamics simulations
S Mohr, R Pétuya, J Wylde, J Sarria, N Purkayastha, Z Ward, S Bodnar, ...
Physical Chemistry Chemical Physics 23 (19), 11180-11185, 2021
Ranking the efficiency of gas hydrate anti-agglomerants through molecular dynamic simulations
S Mohr, F Hoevelmann, J Wylde, N Schelero, J Sarria, N Purkayastha, ...
The Journal of Physical Chemistry B 125 (5), 1487-1502, 2021
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