Search results for "Theoretical Chemistry"
showing 6 items of 8456 documents
STAT1 and Its Crucial Role in the Control of Viral Infections
2022
The signal transducer and activator of transcription (STAT) 1 protein plays a key role in the immune response against viruses and other pathogens by transducing, in the nucleus, the signal from type I, type II and type III IFNs. STAT1 activates the transcription of hundreds of genes, some of which have been well characterized for their antiviral properties. STAT1 gene deletion in mice and complete STAT1 deficiency in humans both cause rapid death from severe infections. STAT1 plays a key role in the immunoglobulin class-switch recombination through the upregulation of T-bet; it also plays a key role in the production of T-bet+ memory B cells that contribute to tissue-resident humoral memory…
Volumes of aqueous block copolymers based on poly(propylene oxides) and poly(ethylene oxides) in a large temperature range: A quantitative description
2006
The focus of this paper was on a quantitative comprehension of temperature effect on the volumes of aqueous di-block and triblock copolymers, based on propylene oxide (PO) and ethylene oxide (EO) units. To this purpose, literature data dealing with (EO316PO94 + water) and (EO13PO30EO13 + water) mixtures were analyzed. The volume vs. temperature trends were rationalized on the basis of the (unimers + aggregate) equilibrium by taking into account the temperature effect on both the partial molar volumes of the unimeric and the aggregated copolymer as well as the equilibrium constant of micellization. The analysis extended to the expansibility allowed to quantify the contribution for the shift …
On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in wat…
2016
The method and basis set dependence of zero-point vibrational corrections (ZPVCs) to nuclear magnetic resonance shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree–Fock, second-order Møller–Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn–Sham density functional theory with the B3LYP exchange-correlation functional methods in combination with the second-order vibrational perturbation theory (VPT2) approach for the vibrational corrections. As basis sets, the correlation consisten…
XPS structural data and correlation with Mossbauer spectra for Tin-organic compounds: adducts of RnSnCl4-n with 1,2-bis(diphenylphosphino)ethane
1982
Abstract Core level X-ray photoelectron spectra of 1:1 adducts of SnCl4 and RSnCl3 with DPE {[RnSnCl4−n} · DPE (n = 1, R = Me, Bun, Octn, Phn; n = 2, R = Ph; DPE = 1,2-bis(diphenylphosphino)ethane], have been measured in solid phase. The Sn3d 5 2 binding energies, corrected for the Madelung potential at the metal atom, are well correlated with both partial atomic charge on tin, accounting for relaxation upon ionization, and 119Sn Mossbauer isomer shifts. The results are discussed in terms of these molecular parameters.
Interplay between the Belousov-Zhabotinsky reaction-diffusion system and biomimetic matrices
2007
Abstract Interactions between reaction–diffusion systems and restricted host environments are a subject of widespread interest. In this work the behaviour of the Belousov–Zhabotinsky reaction was investigated in lamellar phases formed by phospholipid bilayers with relevance for biological systems. The influence of the reactive medium on the structure of the lipid matrix and, in turn, the influence of the matrix on the dynamical evolution of chemical patterns, were studied by small angle scattering.
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitutions CH3D ←CH4 and CHD3 ←CH4
2014
Operator perturbation theory and the symmetry properties of the axially symmetric XYZ3 (C3v) type molecules are used for the determination of the spectroscopic parameters in the form of functions of structural parameters and parameters of the intramolecular potential function. Several relations between sets of spectroscopic parameters of these molecules are obtained. The ‘expanded local mode’ model and the general isotopic substitution theory are used to estimate the relations between spectroscopic parameters of CH3D and CHD3, on one hand, and with the Td symmetric isotopic species, CH4, on the other hand. Test calculations with the isotopic relations show that even without including prior …