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Journal of Chemical Theory and Computation|November 20, 2015
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ AtomsMichiaki Arita, David R Bowler, Tsuyoshi MiyazakiPhysical Chemistry Chemical Physics : PCCP|April 10, 2015
Optimized multi-site local orbitals in the large-scale DFT program CONQUESTAyako Nakata, David R Bowler, Tsuyoshi MiyazakiJournal of Chemical Theory and Computation|November 20, 2015
Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUESTAyako Nakata, David R Bowler, Tsuyoshi MiyazakiJournal of Chemical Theory and Computation|November 26, 2015
Linear Scaling Constrained Density Functional Theory in CONQUESTAlex M P Sena, Tsuyoshi Miyazaki, David R BowlerJournal of Physics. Condensed Matter : an Institute of Physics Journal|July 21, 2017
Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theoryTeruo Hirakawa, Teppei Suzuki, David R Bowler, et al.Journal of the Royal Society, Interface|September 27, 2013
Density-functional theory study of gramicidin A ion channel geometry and electronic propertiesMilica Todorović, David R Bowler, Michael J Gillan, et al.Journal of Chemical Theory and Computation|July 18, 2017
Efficient Calculation of Electronic Structure Using O(N) Density Functional TheoryAyako Nakata, Yasunori Futamura, Tetsuya Sakurai, et al.Journal of Chemical Theory and Computation|November 27, 2015
Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA FunctionalsAntonio S Torralba, David R Bowler, Tsuyoshi Miyazaki, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|October 5, 2018
Structural properties of silicon-germanium and germanium-silicon core-shell nanowiresConn O'Rourke, Shereif Y Mujahed, Chathurangi Kumarasinghe, et al.Journal of Computational Chemistry|June 27, 2020
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugsTeruo Hirakawa, David R Bowler, Tsuyoshi Miyazaki, et al.Pageof 14