Zobrazeno 1 - 10
of 60
pro vyhledávání: '"Balázs Hajgató"'
Autor:
Stefan Knippenberg, Balázs Hajgató
Publikováno v:
Chemical Physics Letters. 584:24-29
Results are reported of Born-Oppenheimer molecular dynamics calculations performed on the singlet dication of norbornane, starting from the neutral ground state geometry. Intramolecular rearrangements and charge dissociation processes, which probably
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9239e19a528364fee8561edf950294b
https://doi.org/10.1016/j.cplett.2013.07.083
https://doi.org/10.1016/j.cplett.2013.07.083
Publikováno v:
European Journal of Organic Chemistry. 2013:2994-3004
The intrinsic electrophilic reactivity of linear acenes up to octacene was investigated by using interaction energy potentials and their components, namely Pauli repulsion, orbital interaction, and electrostatic interaction potentials using the Ziegl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::420c053f7b20c07b865f42d8d41cdefe
https://doi.org/10.1002/ejoc.201201755
https://doi.org/10.1002/ejoc.201201755
Autor:
Hans Miltner, Paul Geerlings, Songül Güryel, Frank De Proft, Balázs Hajgató, Jean-Marie Blairon, Gregory Van Lier, Yves Dauphin
Publikováno v:
Chemical Physics Letters. 564:37-40
In this Letter we predict the out-of-plane Young’s modulus (perpendicular to the basal plane) and the out-of-plane shear modulus of double-layer graphene using density functional theory calculations with periodic boundary conditions using the G aus
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fe7c450c2a3025c7b3a81be260e2a1f1
https://doi.org/10.1016/j.cplett.2013.02.018
https://doi.org/10.1016/j.cplett.2013.02.018
Autor:
Balázs Hajgató, Paul Geerlings, Yves Dauphin, Hans Miltner, Jean-Marie Blairon, Songül Güryel, Gregory Van Lier, Frank De Proft
Publikováno v:
Vrije Universiteit Brussel
In this study, the Young’s and flexural moduli of single- and double-layer graphene have been theoretically investigated using periodic boundary condition (PBC) density functional theory (DFT) with the PBE, HSE06H, and M06L functionals in conjuncti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8328473644282aa1e12c0b0992133960
https://doi.org/10.1021/jp307469u
https://doi.org/10.1021/jp307469u
Publikováno v:
Chemical Physics. 406:55-64
The vertical and adiabatic singlet–triplet energy gaps, electron affinities and ionization energies of azulene, phenanthrene, pyrene, chrysene, and perylene are computed by applying the principles of a focal point analysis onto a series of single-p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f72b7f4f22739cc1685569ca2e26c70
https://doi.org/10.1016/j.chemphys.2012.08.003
https://doi.org/10.1016/j.chemphys.2012.08.003
Publikováno v:
Journal of Molecular Modeling. 19:2699-2714
In this work we discuss in some computational and analytical details the issue of half-metallicity in zig-zag graphene nanoribbons and nanoislands of finite width, i.e. the coexistence of metallic nature for electrons with one spin orientation and in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ca8d6939a9b2b7df6a7c44ed2920c00
https://doi.org/10.1007/s00894-012-1517-x
https://doi.org/10.1007/s00894-012-1517-x
Publikováno v:
Chemical Physics Letters. 498:45-51
An extensive study of the valence electronic structure, ionization spectrum and electron momentum distributions of pyrimidine is presented, on the ground of accurate calculations of one-electron and shake-up ionization energies and of the related Dys
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f3fba2391f7b5a47ec993c062f24d4c0
https://doi.org/10.1016/j.cplett.2010.08.055
https://doi.org/10.1016/j.cplett.2010.08.055
Publikováno v:
The Journal of Physical Chemistry A. 114:9374-9387
An extensive study, throughout the valence region, of the electronic structure, ionization spectrum, and electron momentum distributions of norbornadiene is presented, on the ground of accurate calculations of valence one-electron and shake-up ioniza
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69235bb8279197fa511bc27183375bef
https://doi.org/10.1021/jp105551j
https://doi.org/10.1021/jp105551j
Publikováno v:
The Journal of Physical Chemistry A. 114:4400-4417
The main purpose of the present work is to simulate from many-body quantum mechanical calculations the results of experimental studies of the valence electronic structure of n-hexane employing photoelectron spectroscopy (PES) and electron momentum sp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e73a6d6d06a1973f2021c61c8bae0882
https://doi.org/10.1021/jp9116358
https://doi.org/10.1021/jp9116358
Publikováno v:
Chemical Physics Letters. 473:343-347
The mechanism and selectivity of cycloaddition reactions of iodonitrile oxide, ICNO, have been studied with theoretical methods for the first time using MR-AQCC coupled-cluster and B3LYP DFT methods. Calculations have predicted that the favoured ICNO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c21a64c8d8b232945db53161c036953
https://doi.org/10.1016/j.cplett.2009.03.078
https://doi.org/10.1016/j.cplett.2009.03.078