Concepedia

The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster

Vincent Fourmond, Claudio Greco, Kateryna Sybirna, Carole Baffert, Po-Hung Wang, Pierre Ezanno, Marco Montefiori, Maurizio Bruschi, Isabelle Meynial‐Salles, Philippe Soucaille,

Nature Chemistry · 2014 · 89 citations · 48 references

DOIFull text

Open access

Concepts

References

48

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

, , +15

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

, , +11

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 16K citations · Full text

, , +17

The missing term in effective pair potentials

Herman J. C. Berendsen, J. Raúl Grigera, Tjerk P. Straatsma · The Journal of Physical Chemistry · 1987 · 13.4K citations

, , +9