Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Xavier Deraet"'
Autor:
Xavier Deraet, Tatiana Woller, Ruben Van Lommel, Prof. Frank De Proft, Prof. Guido Verniest, Prof. Mercedes Alonso
Publikováno v:
ChemistryOpen, Vol 8, Iss 6, Pp 788-806 (2019)
Abstract The performance of density functionals and wavefunction methods for describing the thermodynamics and kinetics of hydride reductions of 2‐substituted cyclohexanones has been evaluated for the first time. A variety of exchange correlation f
Externí odkaz:
https://doaj.org/article/daab18043050465b9d999f373b1c5d60
Autor:
Jelle Vekeman, Qing Wang, Xavier Deraet, Dominique Bazin, Frank De Proft, Hazar Guesmi, Frederik Tielens
Publikováno v:
ChemPhysChem. 23
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a98831f35c4c394ed374ec25ed7b6d3a
https://doi.org/10.1002/cphc.202200740
https://doi.org/10.1002/cphc.202200740
Autor:
Frederik Tielens, Stefaan Cottenier, Mercedes Alonso, Bert M. Weckhuysen, Paul W. Ayers, Frank De Proft, Xavier Deraet, Jan Turek
Publikováno v:
Chemistry – A European Journal. 27:6050-6063
The drive to develop maximal atom-efficient catalysts coupled to the continuous striving for more sustainable reactions has led to an ever-increasing interest in single-atom catalysis. Based on a periodic conceptual density functional theory (cDFT) a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68a0e13f62d75b9939f995ad0471a6e4
https://doi.org/10.1002/chem.202004660
https://doi.org/10.1002/chem.202004660
Autor:
Dominique Bazin, Jelle Vekeman, Qing Wang, Xavier Deraet, Frank De Proft, Hazar Guesmi, Frederik Tielens
Publikováno v:
COMPTES RENDUS CHIMIE
In this contribution, we would like to underline the peculiar chemical properties of nanome-ter scale metallic particles. To attain this goal, we select the case of DeNox catalysis (NOx reduction to nitrogen molecule) for which such nanomaterials pla
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59f750cc3d8a08118bc2798d6ddd1f31
https://biblio.ugent.be/publication/8753177
https://biblio.ugent.be/publication/8753177
Autor:
Weimei Sun, Jan Willem Thuring, Frank De Proft, Xavier Deraet, Mercedes Alonso, Lieven Meerpoel, Guido Verniest, Jonas Verhoeven, Vineet Pande
Publikováno v:
The Journal of organic chemistry. 85(23)
A novel class of substituted spiro[3.4]octanes can be accessed via a [2 + 2]-cycloaddition of dichloroketene on a readily prepared exo-methylene cyclopentane building block. This reaction sequence was found to be robust on a multigram scale and affor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b94b2bce0899c9cf3b11b13c71587be
https://pubmed.ncbi.nlm.nih.gov/33196210
https://pubmed.ncbi.nlm.nih.gov/33196210
Autor:
Jakub Tremmel, Xavier Deraet, Libor Dostál, Aleš Růžička, Jan Turek, Roman Jambor, Jiří Tydlitát
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 26(27)
The reactions of monomeric C,N-chelated organogermanium(II) hydride L(H)Ge⋅BH3 with organolithium salts RLi yielded lithium hydrogermanatoborates (Li(THF)2 {BH3 [L(H)GeR]})2 . Compound (Li(THF)2 {BH3 [L(H)GePh]})2 was used as a source of LiH for th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50f3135fd865f050818a1fa6d3842372
https://pubmed.ncbi.nlm.nih.gov/32092197
https://pubmed.ncbi.nlm.nih.gov/32092197
Autor:
Tatiana Woller, Ambar Banerjee, Nitai Sylvetsky, Xavier Deraet, Frank De Proft, Gershom Martin, Mercedes Alonso
Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding distinct properties. Taking into account its size and huge conformational flexibility, DFT r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::109e99c2d51424a242c6082666d104a5
https://doi.org/10.26434/chemrxiv.10564115
https://doi.org/10.26434/chemrxiv.10564115
Autor:
Xavier Deraet, Jan M. L. Martin, Nitai Sylvetsky, Tatiana Woller, Mercedes Alonso, Ambar Banerjee, Frank De Proft, Golokesh Santra
Publikováno v:
The Journal of Physical Chemistry. a
Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding distinct properties. DFT remains the workhorse for modeling such extended macrocycles, when
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e5b10fc9080dc230838116515eb37b1
https://hdl.handle.net/20.500.14017/ee054910-5456-40aa-9323-2fd9b1877117
https://hdl.handle.net/20.500.14017/ee054910-5456-40aa-9323-2fd9b1877117
Publikováno v:
Chemical Science
Electrophilic aromatic sulfonation of benzene with sulfur trioxide is studied with ab initio molecular dynamics simulations in gas phase, and in explicit noncomplexing (CCl3F) and complexing (CH3NO2) solvent models.
Electrophilic aromatic sulfon
Electrophilic aromatic sulfon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53d2e2a938dc4aa21dd3ae5b102e6436
https://pubmed.ncbi.nlm.nih.gov/28451217
https://pubmed.ncbi.nlm.nih.gov/28451217
Autor:
Xavier Deraet, Jan Turek, Mercedes Alonso, Frederik Tielens, Weckhuysen, Bert M., Monica Calatayud, Frank De Proft
Publikováno v:
Vrije Universiteit Brussel
The rapidly growing interest for new heterogeneous catalytic systems providing high atomic efficiency along with high stability and reactivity triggered an impressive progress in the field of single-atom catalysis. Nevertheless, unravelling the facto
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70d85eaa8050acc70ed81c067bf8a623
https://researchportal.vub.be/en/publications/b9cc72db-1220-4883-af48-92ad8b3d5480
https://researchportal.vub.be/en/publications/b9cc72db-1220-4883-af48-92ad8b3d5480