Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Carlos Martín‐Fernández"'
Publikováno v:
ACS Catalysis. 12:12678-12688
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6847507da915000b2012a9b3bbd30fd5
https://doi.org/10.1021/acscatal.2c03436
https://doi.org/10.1021/acscatal.2c03436
Publikováno v:
Physical Chemistry Chemical Physics. 22:23908-23919
We use a variety of computational methods to characterize and compare the hydrogen atom transfer (HAT) and epoxidation reaction pathways for oxidation of cyclohexene by an iron(iv)-oxo complex. Previous B3LYP calculations have led to predictions that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dea8a5f35b8311b0d8076042596fb0d7
https://doi.org/10.1039/d0cp04401f
https://doi.org/10.1039/d0cp04401f
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
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The basicity of the simplest silicone, disiloxane (H3Si−O−SiH3), is strongly affected by the Si−O−Si angle (α). We use high-level ab initio MP2/aug′-cc-pVTZ calculations and the molecular electrostatic potential (MEP) to analyze the relati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4fd9ea3739347d52879968a99763f756
https://pubmed.ncbi.nlm.nih.gov/35235247
https://pubmed.ncbi.nlm.nih.gov/35235247
In the past years, there has been a discussion about how the errors in density functional theory might be related to errors in the self-consistent densities obtained from different density functional approximations. This, in turn, brings up the discu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be6561c29aa1ab5298d0ff69fd39af4a
https://lirias.kuleuven.be/handle/20.500.12942/689052
https://lirias.kuleuven.be/handle/20.500.12942/689052
Publikováno v:
InDret, Iss 2 (2009)
Externí odkaz:
https://doaj.org/article/9181953e210a4ff8926bceba39f4036f
Publikováno v:
Journal of chemical theory and computation. 15(8)
We employed our recently proposed multireference approach CASPT2/CC to calculate the quintet-triplet gaps ΔETQ of a series of non-heme FeIV═O species and subsequently used these results to benchmark density functional theory (DFT) as well as two v
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47a1ff9b715bf17d16eaac956acc3e90
https://pubmed.ncbi.nlm.nih.gov/31265281
https://pubmed.ncbi.nlm.nih.gov/31265281
Publikováno v:
The journal of physical chemistry. A. 122(5)
The ability of Be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::08b28bab5a6afd2a32901061cd8a5906
https://pubmed.ncbi.nlm.nih.gov/29320188
https://pubmed.ncbi.nlm.nih.gov/29320188
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
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instname
The ability of Be as a hydrogen bond acceptor has been explored by studying the potential complexes between this molecule and a set of hydrogen bond donors (HF, HCl, HNC, HCN, HO, and HCCH). The electronic structure calculations for these complexes w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9978186366d31b94d8ab15879faa8bc8
http://hdl.handle.net/10261/166718
http://hdl.handle.net/10261/166718
Weak interactions and cooperativity effects on disiloxane: a look at the building block of silicones
Publikováno v:
Digital.CSIC. Repositorio Institucional del CSIC
instname
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The behaviour of disiloxane 1 towards a set of Lewis acids (LA) and Lewis bases (LB) forming complexes through its oxygen and silicon atoms, respectively, was studied at the MP2/aug′-cc-pVTZ level of theory, exploring a wide variety of non-covalent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::801300aa96093979577349089711ef4f
http://hdl.handle.net/10261/166051
http://hdl.handle.net/10261/166051
Autor:
M. Merced Montero-Campillo, Ignacio Martínez-Montero, Ana Ma González-Vadillo, Isabel Cuadrado, Carlos Martín-Fernández, Sonia Bruña, Otilia Mó
Publikováno v:
Macromolecules. 48:6955-6969
The application of 1,3-divinyl-1,3-dimethyl-1,3-diferrocenyldisiloxane [(CH2═CH)FcMeSi]2O (1) as an efficient electroactive vinylsilane precursor for thiol–ene radical reactions is described. In order to determine if steric or electronic limitati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5808be70ca141ad08649d333a33c4064
https://doi.org/10.1021/acs.macromol.5b01683
https://doi.org/10.1021/acs.macromol.5b01683