Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Ahmad W. Huran"'
Autor:
Pedro Borlido, Fabien Tran, Miguel A. L. Marques, Silvana Botti, Ahmad W. Huran, Jonathan Schmidt
Publikováno v:
npj Computational Materials, Vol 6, Iss 1, Pp 1-17 (2020)
We conducted a large-scale density-functional theory study on the influence of the exchange-correlation functional in the calculation of electronic band gaps of solids. First, we use the large materials data set that we have recently proposed to benc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70352cf1ad46352bc0c0e77dfa7631b3
http://link.springer.com/article/10.1038/s41524-020-00360-0
http://link.springer.com/article/10.1038/s41524-020-00360-0
Publikováno v:
Physical Chemistry Chemical Physics. 22:8442-8449
The semimetallic bandstructure of graphene and silicene limit their use in functional devices. Mixing silicon and carbon offers a rather unexplored pathway to build semiconducting sheets compatible with current Si-based electronics. We present here a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77b82bb1f61646ac93a296d5be7378b0
https://doi.org/10.1039/c9cp06942a
https://doi.org/10.1039/c9cp06942a
Publikováno v:
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2021, 12 (20), pp.4972-4979. ⟨10.1021/acs.jpclett.1c00903⟩
Journal of Physical Chemistry Letters, American Chemical Society, 2021, 12 (20), pp.4972-4979. ⟨10.1021/acs.jpclett.1c00903⟩
International audience; We perform a theoretical study of an atomically thin, two-dimensional layer obtained by positioning atoms at the vertices of the classical Pythagorean tiling. This leads to an unusual geometrical pattern that is only stable fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3405a227b927c7de953ac82c1553887
https://hal.archives-ouvertes.fr/hal-03254622
https://hal.archives-ouvertes.fr/hal-03254622
Publikováno v:
The Journal of Physical Chemistry A. 121:1535-1543
We have characterized the stereodynamics of the H + LiH (v = 0, j = 0–1) reactive collisions leading to H2 formation through the quantum mechanical analysis of the k–j and k′–j′ vector correlations that describe the polarization of the reac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c75f076c4311430d191194d4c8fb90f
https://doi.org/10.1021/acs.jpca.6b10094
https://doi.org/10.1021/acs.jpca.6b10094
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to rather fast
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58d0fac3bc73a4c344133fbc0f5a53ec
http://arxiv.org/abs/1908.01820
http://arxiv.org/abs/1908.01820
Publikováno v:
Journal of chemical theory and computation. 15(9)
[Image: see text] We compile a large data set designed for the efficient benchmarking of exchange–correlation functionals for the calculation of electronic band gaps. The data set comprises information on the experimental structure and band gap of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d63003869fd56964987179bf8c4cdf0
https://pubmed.ncbi.nlm.nih.gov/31306006
https://pubmed.ncbi.nlm.nih.gov/31306006
Publikováno v:
npj 2D Materials and Applications, Vol 3, Iss 1, Pp 1-5 (2019)
The family of group IV two-dimensional materials shows a rich variety of structural, electronic and topological properties. Only graphene is stable in the honeycomb structure, while buckling and dumbbell configurations stabilize silicene and germanen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b32bb812c24f98c1f2ec05cd71d2f538
https://doi.org/10.1038/s41699-019-0103-9
https://doi.org/10.1038/s41699-019-0103-9
Publikováno v:
2D Materials. 8:045002
We investigate, using a systematic computational approach, the possibility of the existence of two-dimensional quasicrystalline phases of binary metal-oxides. Our approach relies on the construction of the complete two-dimensional binary phase diagra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d5e342e3340577fe3f836bc19d7e87af
https://doi.org/10.1088/2053-1583/ac0c03
https://doi.org/10.1088/2053-1583/ac0c03
Publikováno v:
Chemical Physics Letters
Chemical Physics Letters, Elsevier, 2016, 664, pp.120-126. ⟨10.1016/j.cplett.2016.10.005⟩
Chemical Physics Letters, Elsevier, 2016, 664, pp.120-126. ⟨10.1016/j.cplett.2016.10.005⟩
The Spin-Partitioned (SP) Total Position-Spread (TPS) tensor provides finer insights that supplement the information conveyed in the Spin-Summed (SS) TPS. The calculation of the SP-TPS has been implemented in the MOLPRO code for CAS-SCF wavefunctions
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d864234cd9fc056d0d8b08d2e0cebec8
https://doi.org/10.1016/j.cplett.2016.10.005
https://doi.org/10.1016/j.cplett.2016.10.005
Autor:
Thierry Leininger, Véronique Brumas, Buse Chaglayan, Nadia Ben Amor, Stefano Evangelisti, Ahmad W. Huran
Publikováno v:
Theoretical Chemistry Accounts. 138
The electronic structure of the two isoelectronic species $${\text{C}}_8$$ and $${\text{B}}_4{\text{N}}_4$$ has been studied at several ab initio levels (Hartree–Fock, CASSCF, CASPT2, and coupled cluster). For both systems, the total position sprea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4229a7d03e97c71b2f7ea237418c9d57
https://doi.org/10.1007/s00214-018-2387-9
https://doi.org/10.1007/s00214-018-2387-9