DFT study of bio-oil decomposition mechanism on a Co stepped surface: Acetic acid as a model compound

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

Natural Sciences, Chemistry, Physics +17

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

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Review of fast pyrolysis of biomass and product upgrading

A.V. Bridgwater · Biomass and Bioenergy · 2011 · 4.7K citations

Engineering, Bioengineering, Chemical Engineering +14