Professor
Publications
Determining pressure-temperature phase diagrams of materials
Physical Review B
(2016)
93
174108
(doi: 10.1103/physrevb.93.174108)
A universal preconditioner for simulating condensed phase materials.
Journal of Chemical Physics
(2016)
144
164109
(doi: 10.1063/1.4947024)
A universal preconditioner for simulating condensed phase materials
(2016)
(doi: 10.48550/arxiv.1604.02570)
Exploiting molecular dynamics in Nested Sampling simulations of small peptides
Computer Physics Communications
(2016)
201
8
(doi: 10.1016/j.cpc.2015.12.005)
Comparing molecules and solids across structural and alchemical space.
Physical chemistry chemical physics : PCCP
(2016)
18
13754
(doi: 10.1039/c6cp00415f)
Isoflurane does not aggregate inside POPC bilayers at high pressure: Implications for pressure reversal of general anaesthesia
Chemical Physics Letters
(2015)
638
116
(doi: 10.1016/j.cplett.2015.07.065)
Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane.
Physical review letters
(2015)
115
135501
Gaussian approximation potentials: A brief tutorial introduction
International Journal of Quantum Chemistry
(2015)
115
1051
(doi: 10.1002/qua.24927)
The adaptive buffered force QM/MM method in the CP2K and amber software packages
Journal of computational chemistry
(2015)
36
633
(doi: 10.1002/jcc.23839)
Bridging eexperiments and simulations: Structure calculations with a dynamical touch
(2014)
403
(doi: 10.1201/b17979)
- ‹ previous
- Page 30
