E
Enrique Abad
Researcher at University of Stuttgart
Publications - 39
Citations - 955
Enrique Abad is an academic researcher from University of Stuttgart. The author has contributed to research in topics: Density functional theory & HOMO/LUMO. The author has an hindex of 18, co-authored 37 publications receiving 861 citations. Previous affiliations of Enrique Abad include Autonomous University of Madrid.
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Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism
James P. Lewis,Pavel Jelínek,José Ortega,Alexander A. Demkov,Daniel G. Trabada,Barry Haycock,Hao Wang,G. B. Adams,John K. Tomfohr,Enrique Abad,Hong Wang,David A. Drabold +11 more
TL;DR: The FIREBALL method as discussed by the authors uses separable pseudopotentials and goes beyond the minimal sp3 basis set of the SN method, allowing for double numerical (DN) basis sets with the addition of polarization orbitals and d-orbitals to the basis set.
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Oxygen reduction and evolution at single-metal active sites: Comparison between functionalized graphitic materials and protoporphyrins
Federico Calle-Vallejo,José I. Martínez,Juan María García-Lastra,Enrique Abad,Marc T. M. Koper +4 more
TL;DR: In this article, the authors compare the ox-gen reduction and evolution (OER) activities of functionalized graphitic materials and gas-phase por-phyrins with late transition metals.
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Reaction mechanism of monoamine oxidase from QM/MM calculations.
TL;DR: This work modeled the reaction of human MAO-B with benzylamine by means of QM/MM calculations based on density functional theory and found that a concerted asynchronous polar nucleophilic mechanism is supported.
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Nonadiabatic Ensemble Simulations of cis-Stilbene and cis-Azobenzene Photoisomerization.
Amanda Neukirch,Amanda Neukirch,Logan C. Shamberger,Enrique Abad,Barry Haycock,Hong Wang,José Ortega,Oleg V. Prezhdo,James P. Lewis +8 more
TL;DR: Nonadiabatic couplings and a surface-hopping algorithm within a density functional theory approach that utilizes local orbitals are successfully implemented and characteristic transformation times and quantum yields are gathered.
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van der Waals interactions mediating the cohesion of fullerenes on graphene
Martin Švec,Pablo Merino,Yannick J. Dappe,César González,Enrique Abad,Enrique Abad,Pavel Jelínek,J. A. Martín-Gago +7 more
TL;DR: In this article, the van der Waals interactions were used to study ordered fullerene layers on single-layer epitaxial graphene and the relative orientation of fullerenes in their close-packed arrangement was found to be the crucial factor for determining the total energy.