Search results for "Ull"
showing 10 items of 3152 documents
Incremental Treatments of the Full Configuration Interaction Problem
2020
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-exact electronic structure theory. Besides providing a succinct summary of the history of MBE-FCI to date within a generalized and unified theoretical setting, its finer algorithmic details are discussed alongside our optimized computational implementation of the theory. A selected few of the most recent applications of MBE-FCI are revisited, before we close by outlining its future research directions as well as its place among modern near-exact wave function-based methods.
New Lignocellulosic Aristida adscensionis Fibers as Novel Reinforcement for Composite Materials: Extraction, Characterization and Weibull Distributio…
2019
In this research, the Aristida adscensionis fibers (AAFs) were taken out from the plants and its fundamental properties anlayzed for the first time. The AAFs were characterized and compared with other natural fibers by the use of physico-chemical analysis and various characterization techniques such as FT-IR, XRD, NMR, TGA, SEM and AFM. Chemical analysis showed that A. adscensionis fibers have a high cellulose content of 70.78% whereas the contents of lignin and wax are equal to 8.91% and 2.26%, respectively. The FT-IR, XRD and NMR analysis confirmed that AAFs are rich in cellulose content with CI and CS equal to 58.9% and 11.5 nm, respectively. Pycnometer analysis allowed to estimate a den…
Retinol encapsulated into amorphous Ca2+ polyphosphate nanospheres acts synergistically in MC3T3-E1 cells
2015
Both the quality and quantity of collagen, the major structural component of the skin, decrease in aging skin. We succeeded to encapsulate retinol into amorphous inorganic polyphosphate (polyP) nanoparticles together with calcium ions ("aCa-polyP-NP"), under formation of amorphous Ca-polyP/retinol nanospheres ("retinol/aCa-polyP-NS"). The globular nanospheres are not cytotoxic, show an almost uniform size of ≈ 45 nm and have a retinol content of around 25%. Both components of those nanospheres, retinol and the aCa-polyP-NP, if administered together, caused a strong increase in proliferation of mouse calvaria MC3T3 cells. The expressions of collagen types I, II and III genes, but not the exp…
Full configuration interaction calculation of BeH adiabatic states.
2008
An all-electron full configuration interaction (FCI) calculation of the adiabatic potential energy curves of some of the lower states of BeH molecule is presented. A moderately large ANO basis set of atomic natural orbitals (ANO) augmented with Rydberg functions has been used in order to describe the valence and Rydberg states and their interactions. The Rydberg set of ANOs has been placed on the Be at all bond distances. So, the basis set can be described as 4s3p2d1f3s2p1d(BeH)+4s4p2d(Be). The dipole moments of several states and transition dipole strengths from the ground state are also reported as a function of the R(Be-H) distance. The position and the number of states involved in sever…
Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study
2013
We have investigated, using dispersion corrected DFT methods, the structure and the spectroscopic properties of carbon buckyonions C-60@C-180 and C-60@C-240. C-60, C-180 and C-240 showed a noticeable variation of their geometries in C-60@C-180 and C-60@C-240, upon encapsulation. Inclusion of the dispersion correction term in the calculations has a significant effect on the geometry. C-60@C-180 has a large positive interaction energy, while for C-60@C-240 a negative value is found indicating that only C-240 can easily accommodate C-60. In both cases dispersion interactions strongly contribute to the stabilization of the complexes. Vibrational frequencies, electronic transitions and NMR prope…
Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions
2013
[EN] Building upon our recent studies devoted to the bonding changes in polar reactions [RSC Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two new electrophilic, P-k(+), and nucleophilic, P-k(-), Parr functions based on the spin density distribution at the radical anion and at the radical cation of a neutral molecule. These local functions allow for the characterisation of the most electrophilic and nucleophilic centres of molecules, and for the establishment of the regio- and chemoselectivity in polar reactions. The proposed Parr functions are compared with both, the Parr-Yang Fukui functions [J. Am. Chem. Soc. 1984, 106, 4049] based on frontier molecul…
Multireference equation-of-motion coupled cluster theory.
2012
A generalization of the equation-of-motion coupled cluster theory is proposed, which is built upon a multireference parent state. This method is suitable for a number of electronic states of a system that can be described by similar active spaces, i.e., different linear combinations of the same set of active space determinants. One of the suitable states is chosen as the parent state and the dominant dynamical correlation is optimized for this state using an internally contracted multireference coupled cluster ansatz. The remaining correlation and orbital relaxation effects are obtained via an uncontracted diagonalization of the transformed Hamiltonian, Ĥ = e(-T) Ĥe(T), in a compact multire…
Ferrocene-functionalized anilines as potent anticancer and antidiabetic agents: Synthesis, spectroscopic elucidation, and DFT calculations
2022
Abstract Ferrocene derivatives have attracted significant interest as potent biological agents and novel drug candidates. Hence, the present research work was focused on the synthesis and characterization of ferrocene-integrated anilines (FB1-FB4) through different spectroscopic techniques such as: FT-IR, multinuclear (1H and 13C) NMR, Raman, atomic absorption spectroscopy, elemental analysis, and single-crystal X-ray crystallography. The crystallographic analysis revealed a supramolecular structure mediated by secondary non-covalent interactions (π—H and π—π). These ferrocenyl derivatives demonstrated a quasi-reversible electrochemical behavior with one electron transfer from Fe(II) to Fe(…
Host-guest complexes of conformationally flexible
2018
Host–guest complexes of C-hexyl-2-bromoresorcinarene (BrC6) with twelve potential aromatic N-oxide guests were studied using single crystal X-ray diffraction analysis and 1H NMR spectroscopy. In the solid state, of the nine obtained X-ray crystal structures, eight were consistent with the formation of BrC6-N-oxide endo complexes. The lone exception was from the association between 4-phenylpyridine N-oxide and BrC6, in that case the host forms a self-inclusion complex. BrC6, as opposed to more rigid previously studied C-ethyl-2-bromoresorcinarene and C-propyl-2-bromoresorcinarene, undergoes remarkable cavity conformational changes to host different N-oxide guests through C–H···π(host) intera…
Poly(glycolide) multi-arm star polymers: Improved solubility via limited arm length.
2010
Due to the low solubility of poly(glycolic acid) (PGA), its use is generally limited to the synthesis of random copolyesters with other hydroxy acids, such as lactic acid, or to applications that permit direct processing from the polymer melt. Insolubility is generally observed for PGA when the degree of polymerization exceeds 20. Here we present a strategy that allows the preparation of PGA-based multi-arm structures which significantly exceed the molecular weight of processable oligomeric linear PGA (<1000 g/mol). This was achieved by the use of a multifunctional hyperbranched polyglycerol (PG) macroinitiator and the tin(II)-2-ethylhexanoate catalyzed ring-opening polymerization of gly…