Zobrazeno 1 - 10
of 95
pro vyhledávání: '"F. De Proft and"'
High pressure chemistry offers the chemical community a range of possibilities to control chemical reactivity, develop new materials and fine-tune chemical properties. Despite the large changes that extreme pressure brings to the table, the field has
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c894e64bb19de60ada19a816ef38ced0
https://hdl.handle.net/20.500.14017/0bc31293-493c-4e7d-bd11-48307eaa94cc
https://hdl.handle.net/20.500.14017/0bc31293-493c-4e7d-bd11-48307eaa94cc
Autor:
F. De Proft, P. Geerlings
Publikováno v:
International Journal of Molecular Sciences, Vol 3, Iss 4, Pp 276-309 (2002)
Abstract: Density Functional Theory is situated within the evolution of Quantum Chemistry as a facilitator of computations and a provider of new, chemical insights. The importance of the latter branch of DFT, conceptual DFT is highlighted following P
Externí odkaz:
https://doaj.org/article/15a38440192f4fddb6415ba42c817e28
Publikováno v:
Computational Modeling: From Chemistry to Materials to Biology.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7d0ffb4555dad6dee8b61ebecd961e7a
https://doi.org/10.1142/9789811228216_0012
https://doi.org/10.1142/9789811228216_0012
Autor:
Frédéric Guégan, Paul W. Ayers, F. De Proft, Christophe Morell, Vincent Tognetti, Henry Chermette, Dominique Luneau, Laurent Joubert, T. Pigeon
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (4), pp.633-641. ⟨10.1021/acs.jpca.9b09978⟩
Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (4), pp.633-641. ⟨10.1021/acs.jpca.9b09978⟩
International audience; In this publication, we propose a new set of reactivity/selectivity descriptors, derived within a Rayleigh–Schrödinger perturbation theory framework, for chemical systems undergoing an electrostatic (point-charge) perturbat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3384fffc6a57afcdb2b274e84c82ae23
https://hal.archives-ouvertes.fr/hal-02472987
https://hal.archives-ouvertes.fr/hal-02472987
Publikováno v:
The Journal of Physical Chemistry C. 119:26390-26400
A new selection rule for transmission under small voltage for molecular electronic devices consisting of alternant hydrocarbons is established, based on curly arrow draw- ings of the displacement of electrons through the conjugated system of the mole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab4fcec3b83b17604a764017ea9a3e4c
https://doi.org/10.1021/acs.jpcc.5b10395
https://doi.org/10.1021/acs.jpcc.5b10395
Publikováno v:
Chemical Physics Letters. 630:51-56
Pauling long bond orders have previously been used to obtain qualitative insight in the transmission through nanographenes. Here we show that this long bond order, the atom–atom polarizability (a measure for delocalization) and the transmission pro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9aa1d616f7b12be0b7874d54296eb236
https://doi.org/10.1016/j.cplett.2015.04.043
https://doi.org/10.1016/j.cplett.2015.04.043
Publikováno v:
Chemical Science. 6:4109-4117
Metal and ligand-based reductions have been modeled in octahedral ruthenium complexes revealing metal–ligand interactions as the profound driving force for the redox-active behaviour of orthoquinoid-type ligands. Through an extensive investigation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2e256f8f3ed8eb55a7f550f6e3a95b2
https://doi.org/10.1039/c5sc01140j
https://doi.org/10.1039/c5sc01140j
Publikováno v:
Physical chemistry chemical physics, 2017, Vol.19, pp.12959-12969 [Peer Reviewed Journal]
The structure and morphology of three polymer/graphene nanocomposites have been studied using classical molecular dynamics (MD) simulations. The simulations use 10-monomer oligomeric chains of three polymers: polyethylene (PE), polystyrene (PS) and p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ebfa3a6764b48fd7fbaa3ddc787ca10
https://doi.org/10.1039/c7cp01552f
https://doi.org/10.1039/c7cp01552f
Exploring the structure–aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT
Publikováno v:
Phys. Chem. Chem. Phys.. 16:14396-14407
N-fused pentaphyrins (NFP) are the stable forms of fully meso-aryl pentaphyrins(1.1.1.1.1). In order to determine the optimum conditions for viable Möbius topologies of these porphyrinoids, the conformational preferences, Hückel-Möbius interconver
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5120308c8b56d9559f069be83f895b94
https://doi.org/10.1039/c3cp55509g
https://doi.org/10.1039/c3cp55509g
Autor:
B. Van Mele, G. Van Assche, Paul Geerlings, F. De Proft, F Da Pieve, N. Van den Brande, G. Van Lier
Publikováno v:
RSC Adv.. 4:52658-52667
The interface between donor and acceptor material in organic photovoltaics is of major importance for the functioning of such devices. In this work, the singlet excitation schemes of six polymers used in organic photovoltaics (P3HT, MDMO-PPV, PCDTBT,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::72d2480327b3a86a7a48492a94a0018c
https://doi.org/10.1039/c4ra12053a
https://doi.org/10.1039/c4ra12053a