Publications

2017

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

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

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