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Cellulose · 2013 · 32 citations · 79 references
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Quantum Mechanical CalculationsEngineeringPhysicochemical AnalysisNatural SciencesNmr Chemical ShiftsInterfacial PhenomenaComputational ChemistryQuantum ChemistryChemistryCellulose–water InteractionsNanocelluloseBiophysicsWood Component
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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 · 116.1K citations
Numerical Analysis, Engineering, Computational Chemistry +17
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Stefan Grimme · Journal of Computational Chemistry · 2006 · 29.9K citations
Materials Science, New Density Functional, Chemical Engineering +14
<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22K citations
Engineering, Computational Chemistry, Chemistry +17
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.1K citations
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
Anthony K. Rappé, C. J. Casewit, K. S. Colwell et al. · Journal of the American Chemical Society · 1992 · 10.1K citations
Engineering, Altmetric Attention Score, Computational Chemistry +19