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20052024
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2016Show all

6 papers · 1 filter

math.CO2016

Increasing spanning forests in graphs and simplicial complexes

Joshua Hallam, Jeremy L. Martin, Bruce E. Sagan

Let G be a graph with vertex set {1,...,n}. A spanning forest F of G is increasing if the sequence of labels on any path starting at the minimum vertex of a tree of F form an incre…

physics.chem-ph20169 cited

Chemistry in confined spaces: Reactivity of the Zn-MOF-74 channels

S. Zuluaga, E. M. A. Fuentes-Fernandez, K. Tan +4

Using infrared spectroscopy combined with ab initio methods we study reactions of HO and CO inside the confined spaces of Zn-MOF-74 channels. Our results show that, once the wa…

gr-qc201623 cited

Modes of the Kerr geometry with purely imaginary frequencies

Gregory B. Cook, Maxim Zalutskiy

In this paper, we examine the behavior of modes of the Kerr geometry when the mode's frequency is purely imaginary. We demonstrate that quasinormal modes must be polynomial in natu…

cond-mat.mtrl-sci201616 cited

Cluster Assisted Water Dissociation Mechanism in MOF-74 and Controlling it Using Helium

S. Zuluaga, E. M. A. Fuentes-Fernandez, K. Tan +3

We show that the water dissociation reaction HOOH+H in the confined environment of MOF-74 channels can be precisely controlled by the addition of the noble gas He.…

physics.gen-ph201643 cited

Comment on "Fractional quantum mechanics" and "Fractional Schroedinger equation"

Yuchuan Wei

In this comment, we point out some shortcomings in two papers "Fractional quantum mechanics" [Phys. Rev. E 62, 3135 (2000)] and "Fractional Schroedinger equation" [Phys. Rev. E 66,…

math.RA20162 cited

Rigidity of down-up algebras with respect to finite group coactions

J. Chen, E. Kirkman, J. J. Zhang

If a nontrivial finite group coacts on a graded noetherian down-up algebra inner faithfully and homogeneously, then the fixed subring is not isomorphic to . Therefore graded…