Publications

2018

Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique
B. Shadrack Jabes, C. Krekeler, R. Klein, and L. Delle Site, J. Chem. Phys.  148, 193804 (2018)
DOI: 10.1063/1.5009066
Open access version

Force Field Parametrization of Metal Ions from Statistical Learning Techniques
Francesco Fracchia, Gianluca Del Frate, Giordano Mancini, Walter Rocchia, and Vincenzo Barone, J. Chem. Theory Comput. 2018, 14, 255−273
DOI: 10.1021/acs.jctc.7b00779
Open access version

2017

The opposing effects of isotropic and anisotropic attraction on association kinetics of proteins and colloids
Arthur C. Newton, Ramses Kools, David W. H. Swenson, and Peter G. Bolhuis, J. Chem. Phys. 147, 155101(2017)
DOI: 10.1063/1.5006485
Open access version

ζ-Glycine: insight into the mechanism of a polymorphic phase transition
Craig L. Bull, Giles Flowitt-Hill, Stefano de Gironcoli, Emine Küçükbenli, Simon Parsons, Cong Huy Pham, Helen Y. Playforda and Matthew G. Tucker
IUCrJ, (2017). 4, 569–574
Open access version

A parallel orbital-updating based plane-wave basis method for electronic structure calculations
Yan Pana, Xiaoying Dai, Stefano de Gironcolib, Xin-Gao Gongc, Gian-Marco Rignanesed and Aihui Zhoua, J. Comput. Phys. 2017, 348, 482-492
DOI: 10.1016/j.jcp.2017.07.033
Open access version

Benchmarking a Fast Proton Titration Scheme in Implicit Solvent for Biomolecular Simulations
Fernando Luís Barroso da Silva and Donal MacKernan, J. Chem. Theory Comput. 2017, 13, 2915-2929
DOI: 10.1021/acs.jctc.6b01114
Open access version

Towards Open Boundary Molecular Dynamics Simulation of Ionic Liquids
Christian Krekeler and Luigi Delle Site, Phys. Chem. Chem. Phys. 2017, 19, 4701-4709
DOI: 10.1039/C6CP07489H
Open access version

Computational efficiency and Amdahl’s law for the adaptive resolution simulation technique
Christoph Junghans, Animesh Agarwal and Luigi Delle Site, Comput. Phys. Commun. 2017, 215, 20-25
DOI: http://dx.doi.org/10.1016/j.cpc.2017.01.030
Open access version

Share