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J. M. Carr
J. M. Carr
Daresbury Laboratory
Computational chemistry
Ab initio
Massively parallel
Linear combination of atomic orbitals
Implementation
2
Papers
43
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Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems
2011
Proceedings of The Royal Society A: Mathematical, Physical and Engineering Sciences
I. J. Bush
Stanko Tomić
B.G. Searle
Giuseppe Mallia
C.L. Bailey
B. Montanari
Leonardo Bernasconi
J. M. Carr
Nicholas M. Harrison
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Citations (35)
Reactivity of the β-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reaction
2010
Physical Chemistry Chemical Physics
C.L. Bailey
Sanghamitra Mukhopadhyay
A. Wander
Barry G. Searle
J. M. Carr
N. M. Harrison
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Citations (8)
1