Search results for "Coupling"
showing 10 items of 1862 documents
Heme symmetry, vibronic structure, and dynamics in heme proteins: ferrous nicotinate horse myoglobin and soybean leghemoglobin.
2000
We report the visible and Soret absorption bands, down to cryogenic temperatures, of the ferrous nicotinate adducts of native and deuteroheme reconstituted horse heart myoglobin in comparison with soybean leghemoglobin-a. The band profile in the visible region is analyzed in terms of vibronic coupling of the heme normal modes to the electronic transition in the framework of the Herzberg–Teller approximation. This theoretical approach makes use of the crude Born–Oppenheimer states and therefore neglects the mixing between electronic and vibrational coordinates; however, it takes into account the vibronic nature of the visible absorption bands and allows an estimate of the vibronic side bands…
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals
2021
In this contribution, we present the implementation of a second-order complete active space–self-consistent field (CASSCF) algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals. The algorithm, called norm-extended optimization, guarantees convergence of the optimization, but it involves the full Hessian and is therefore computationally expensive. Coupling the second-order procedure with the Cholesky decomposition leads to a significant reduction in the computational cost, reduced memory requirements, and an improved parallel performance. As a result, CASSCF calculations of larger molecular systems become possible as a routine task. The performance …
The oxamate route, a versatile post-functionalization for metal incorporation in MIL-101(Cr): Catalytic applications of Cu, Pd, and Au
2013
Abstract A new consecutive post-functionalization method has been developed for the inclusion of additional metal functionalities in Metal Organic Frameworks (MOFs) through oxamate as chelating agent. This may result in catalytic centers of metal–organic complexes or in controlled formation of metal nanoparticles, demonstrated for Cu, Pd and Au, in the highly stable MIL-101(Cr) framework. In a first post-synthesis step, reduction of the NO 2 -MIL-101(Cr) leads to the formation of NH 2 -MIL-101(Cr). The second functionalization consists of a straightforward condensation of the amino groups of the ligand with ethyl chloro-oxoacetate resulting in the formation of free oxamates attached to the …
Catechol-Functionalized Carbon Nanotubes as Support for Pd Nanoparticles
2022
Carbon nanotubes have been covalently functionalized with catechol moieties through the formation of the corresponding aryl radicals obtained by reacting 4-aminocatechol with isoamyl nitrite. The functionalized multiwalled carbon nanotubes have been in turn used to immobilize Pd(II) ions on its surface forming catechol-Pd complexes, which were reduced to Pd nanoparticles (NPs). The so-obtained hybrid material has been characterized by means of thermogravimetric analysis coupled with differential scanning calorimetry (TGA-DSC), X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM). This latter technique allowed to estimate the nanoparticle size (5.7 +/- 2.8 nm) wh…
Enhanced Heterogeneously Catalyzed Suzuki-Miyaura Reaction over SiliaCat Pd(0)
2013
Abstract The SiliaCat Pd(0) solid catalyst can be efficiently employed in the Suzuki–Miyaura cross-coupling of an ample variety of haloarenes, including economically viable chloroarenes. The catalyst can be extensively recycled without loss of activity and with low leaching of valued palladium, opening the route to widespread utilization of the method to afford high yields of biaryls devoid of contaminating by-products.
Peroxisome proliferator-activated receptors as regulators of lipid metabolism; tissue differential expression in adipose tissues during cold acclimat…
2004
Brown (BAT) and white (WAT) adipose tissues play a key role in the body energy balance orchestrated by the central nervous system. Hibernators have developed a seasonal obesity to respond to inhospitable environment. Jerboa is one of the deep hibernator originated from sub-desert highlands. Thus, this animal represents an excellent model to study cold adaptation mechanism. We report that the adipogenic factor PPARgamma exhibits a differential expression between BAT and WAT at mRNA level. A specific induction was only seen in WAT of pre-hibernating jerboa. Interestingly, PPAR beta/delta is specifically induced in BAT and brain of pre-hibernating jerboa, highlighting for the first time the po…
Higgs mass predicted from the standard model with asymptotically safe gravity
2016
Tässä Pro Gradu -tutkielmassa tavoitteena on ennustaa Higgsin bosonin massa ottaen lähtökohdaksi hiukkasfysiikan standardimalli, johon on kytketty gravitaatio ns. asymptoottisesti turvallisena teoriana. Ennusteen laskemiseksi selvitetään Higgsin bosonin itseiskytkennän ja neljän muun standardimallin kytkinvakion juokseminen, eli kytkinvakioiden käyttäytyminen energiaskaalan funktiona, johtavassa kertaluvussa MS-skeemassa. Standardimallista saatuihin β-funktioihin lisätään asymptoottisesti turvallisen gravitaation antamat korjaukset suurilla energiaskaaloilla, jonka jälkeen β-funktioiden muodostama differentiaaliyhtälöryhmä ratkaistaan numeerisesti. Standardimallin osittainen äärellinen remo…
Simplifying differential equations for multi-scale Feynman integrals beyond multiple polylogarithms
2017
In this paper we exploit factorisation properties of Picard-Fuchs operators to decouple differential equations for multi-scale Feynman integrals. The algorithm reduces the differential equations to blocks of the size of the order of the irreducible factors of the Picard-Fuchs operator. As a side product, our method can be used to easily convert the differential equations for Feynman integrals which evaluate to multiple polylogarithms to $\varepsilon$-form.
Electronic structure of the ytterbium monohydroxide molecule to search for axionlike particles
2021
Recently, the YbOH molecule has been suggested as a candidate to search for the electron electric dipole moment (eEDM), which violates spatial parity ($P$) and time-reversal ($T$) symmetries [I. Kozyryev and N. R. Hutzler, Phys. Rev. Lett. 119, 133002 (2017)]. In the present paper, we show that the same system can be used to measure coupling constants of the interaction of electrons and nucleus mediated by axionlike particles. The electron-nucleus interaction produced by the axion exchange can contribute to a $T,P$-violating EDM of the whole molecular system. We express the corresponding $T,P$-violating energy shift produced by this effect in terms of the axion mass and product of the axion…
Brane-world and loop cosmology from a gravity–matter coupling perspective
2015
We show that the effective brane-world and the loop quantum cosmology background expansion histories can be reproduced from a modified gravity perspective in terms of an $f(R)$ gravity action plus a $g(R)$ term non-minimally coupled with the matter Lagrangian. The reconstruction algorithm that we provide depends on a free function of the matter density that must be specified in each case and allows to obtain analytical solutions always. In the simplest cases, the function $f(R)$ is quadratic in the Ricci scalar, $R$, whereas $g(R)$ is linear. Our approach is compared with recent results in the literature. We show that working in the Palatini formalism there is no need to impose any constrai…