Alin Marin Elena's
Republic of Numbers and Letters
“…if the universities will not study useless subjects, who will?”
G. F. Fitzgerald,
, 392 (1892)
reactive molecular dynamics for energy materials methods with implementation in DL_POLY4
new algorithms and optimisation for molecular dynamics for Xeon Phi. The main code we use is DL_POLY and is part of Intel Parallel Computing Centre at ICHEC
Deprotonation of weak acids in aqueous solutions using rare events simulation techniques combined with ab-initio molecular dynamics
sparse matrix algorithms for molecular physics computations, parallel and sequential
methods for computing the electronic structure of finite size systems. Tight-binding, DFT and HF.
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