QUÍMICA TEÓRICA Y COMPUTACIONAL
QTCOVI
Max Planck Institute for Chemical Physics of Solids
Dresde, AlemaniaPublicaciones en colaboración con investigadores/as de Max Planck Institute for Chemical Physics of Solids (6)
2022
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Localization and Delocalization in Solids from Electron Distribution Functions
Journal of Chemical Theory and Computation, Vol. 18, Núm. 7, pp. 4245-4254
2021
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Interacting Quantum Atoms Method for Crystalline Solids
Journal of Physical Chemistry A, Vol. 125, Núm. 40, pp. 9011-9025
2017
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Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations
Theoretical Chemistry Accounts, Vol. 136, Núm. 9
2016
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Decay rate of correlated real-space delocalization measures: Insights into chemical bonding and mott transitions from hydrogen chains
Journal of Chemical Theory and Computation, Vol. 12, Núm. 7, pp. 3053-3062
2015
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Efficient algorithms for Hirshfeld-I charges
Journal of Chemical Physics, Vol. 143, Núm. 8
2012
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Beyond standard charge density topological analyses
Modern Charge-Density Analysis (Springer Netherlands), pp. 303-358