CP violation at colliders

The prospects of experimental detection ofCP violation ate ⁺ e ⁻ and colliders are reviewed. After a general discussion on the quantities which can measureCP violation and on the implications of theCPT theorem, various possibilities of measuringCP violation arising outside the standard model are taken up.CP violation in leptonic processes, especially polarization effects ine ⁺ e ⁻→l ⁺ l ⁻ are discussed next.CP violation in andW ⁺ W ⁻ production and decay is also described.     

Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking,DFT, and MD Simulation Analysis

Punicalagin is the most bioactive pomegranate polyphenol with high antioxidant and free-radical scavenging activity and can potentially cure different ailments related to the cardiovascular system. The current research work was envisioned to predict the targeting efficiency of punicalagin (PG) nanoparticles to the macrophages, more specifically to bone marrow macrophages. For this, we selected mannose-decorated PLGA-punicalagin nanoparticles (Mn-PLGA-PG), and before formulating this nanocarrier in laboratory settings, we predicted the targeting efficiency of this nanocarrier by in silico analysis. The analysis proceeded with macrophage mannose receptors to be acquainted with the binding affinity and punicalagin-based nanocarrier interactions with this receptor. In silico docking studies of macrophage mannose receptors and punicalagin showed binding interactions on its surface. PG interacted with hydrogen bonds to the charged residue ASP668 and GLY666 and polar residue GLN760 of the Mn receptor. Mannose with a docking score of −5.811 Kcal/mol interacted with four hydrogen bonds and the mannose receptor of macrophage, and in PLGA, it showed a −4.334 Kcal/mol docking score. Further, the analysis proceeded with density functional theory analysis (DFT) and HOMO–LUMO analysis, followed by an extensive 100 ns molecular dynamics simulation to analyse the trajectories showing the slightest deviation and fluctuation. While analysing the ligand and protein interaction, a wonderful interaction was found among the atoms of the ligand and protein residues. This computational study confirms that this nanocarrier could be a promising lead molecule to regulate the incidence of drug-induced neutropenia. Furthermore, experimental validation is required before this can be stated with complete confidence or before human use.     

Pseudo-Binary Phase Diagram of LiNH2-MH (M = Na,K) Eutectic Mixture

The hunt for a cleaner energy carrier leads us to consider a source that produces no toxic byproducts. One of the targeted alternatives in this approach is hydrogen energy, which, unfortunately, suffers from a lack of efficient storage media. Solid-state hydrogen absorption systems, such as lithium amide (LiNH₂) systems, may store up to 6.5 weight percent hydrogen. However, the temperature of hydrogenation and dehydrogenation is too high for practical use. Various molar ratios of LiNH₂ with sodium hydride (NaH) and potassium hydride (KH) have been explored in this paper. The temperature of hydrogenation for LiNH₂ combined with KH and NaH was found to be substantially lower than the temperature of individual LiNH₂. This lower temperature operation of both LiNH₂-NaH and LiNH₂-KH systems was investigated in depth, and the eutectic melting phenomenon was observed. Systematic thermal studies of this amide-hydride system in different compositions were carried out, which enabled the plotting of a pseudo-binary phase diagram. The occurrence of eutectic interaction increased atomic mobility, which resulted in the kinetic modification followed by an increase in the reactivity of two materials. For these eutectic compositions, i.e., 0.15LiNH₂-0.85NaH and 0.25LiNH₂-0.75KH, the lowest melting temperature was found to be 307 °C and 235 °C, respectively. Morphological studies were used to investigate and present the detailed mechanism linked with this phenomenon.     

Observation of Slow Relaxation and Single‐Molecule Toroidal Behavior in a Family of Butterfly‐Shaped Ln4 Complexes

A family of five isostructural butterfly complexes with a tetranuclear [Ln₄] core of the general formula [Ln₄(LH)₂(μ₂‐η¹η¹Piv)(η²‐Piv)(μ₃‐OH)₂]?x H₂O?y MeOH?z CHCl₃ ( 1 : Ln=Dy^III, x=2, y=2, z=0; 2 : Ln=Tb^III, x=0, y=0, z=6; 3 : Ln=Er^III, x=2, y=2, z=0; 4 : Ln=Ho^III, x=2, y=2, z=0; 5 : Ln=Yb^III, x=2, y=2, z=0; LH₄=6‐{[bis(2‐hydroxyethyl)amino]methyl}‐N′‐(2‐hydroxy‐3‐methoxybenzylidene)picolinohydrazide; PivH=pivalic acid) was isolated and characterized both structurally and magnetically. Complexes 1 – 5 were probed by direct and alternating current (dc and ac) magnetic susceptibility measurements and, except for 1 , they did not display single‐molecule magnetism (SMM) behavior. The ac magnetic susceptibility measurements show frequency‐dependent out‐of‐phase signals with one relaxation process for complex 1 and the estimated effective energy barrier for the relaxation process was found to be 49 K. We have carried out extensive ab initio (CASSCF+RASSI‐SO+SINGLE_ANISO+POLY_ANISO) calculations on all the five complexes to gain deeper insights into the nature of magnetic anisotropy and the presence and absence of slow relaxation in these complexes. Our calculations yield three different exchange coupling for these Ln₄ complexes and all the extracted J values are found to be weakly ferro/antiferromagentic in nature (J₁=+2.35, J₂=?0.58, and J₃=?0.29 cm^?1 for 1 ; J₁=+0.45, J₂=?0.68, and J₃=?0.29 cm^?1 for 2 ; J₁=+0.03, J₂=?0.98, and J₃=?0.19 cm^?1 for 3 ; J₁=+4.15, J₂=?0.23, and J₃=?0.54 cm^?1 for 4 and J₁=+0.15, J₂=?0.28, and J₃=?1.18 cm^?1 for 5 ). Our calculations reveal the presence of very large mixed toroidal moment in complex 1 and this is essentially due to the specific exchange topology present in this cluster. Our calculations also suggest presence of single‐molecule toroics (SMTs) in complex 2 . For complexes 3 – 5 on the other hand, the transverse anisotropy was computed to be large, leading to the absence of slow relaxation of magnetization. As the magnetic field produced by SMTs decays faster than the normal spin moments, the concept of SMTs can be exploited to build qubits in which less interference and dense packing are possible. Our systematic study on these series of Ln₄ complexes suggest how the ligand design can help to bring forth such SMT characteristics in lanthanide complexes.     

Density functional studies on dinuclear {Ni(II)Gd(III)} and trinuclear {Ni(II)Gd(III)Ni(II)} complexes: magnetic exchange and magneto-structural maps

Theoretical calculations using density functional methods have been performed on two dinuclear {Ni(II)-Gd(III)} and two trinuclear {Ni(II)-Gd(III)-Ni(II)} complexes having two and three μ-OR (R = alkyl or aromatic groups) bridging groups. The different magnetic behaviour, having moderately strong ferromagnetic coupling for complexes having two μ-OR groups and weak ferromagnetic coupling for complexes having three μ-OR groups, observed experimentally is very well reproduced by the calculations. Additionally, computation of overlap integrals MO and NBO analysis reveals a clear increase in antiferromagnetic contribution to the net exchange for three μ-OR bridged {Ni-Gd} dimers and also provides several important clues regarding the mechanism of magnetic coupling. Besides, MO and NBO analysis discloses the role of the empty 5d orbitals of the Gd(III) ion on the mechanism of magnetic coupling. Magneto-structural correlations for Ni-O-Gd bond angles, Ni-O and Gd-O bond distances, and the Ni-O-Gd-O dihedral angle have been developed and compared with the published experimental {Ni-Gd} structures and their J values indicate that the Ni-O-Gd bond angles play a prominent role in these types of complexes. The computation has then been extended to two trinuclear {Ni(II)-Gd(III)-Ni(II)} complexes and here both the {Ni-Gd} and the {Ni-Ni} interactions have been computed. Our calculations reveal that, for both structures studied, the two {NiGd} interactions are ferromagnetic and are similar in strength. The {Ni-Ni} interaction is antiferromagnetic in nature and our study reveals that its inclusion in fitting the magnetic data is necessary to obtain a reliable set of spin Hamiltonian parameters. Extensive magneto-structural correlations have been developed for the trinuclear complexes and the observed J trend for the trinuclear complex is similar to that of the dinuclear {Ni-Gd} complex. In addition to the structural parameters discussed above, for trinuclear complexes the twist angle between the two Ni-O-Gd planes is also an important parameter which influences the J values.     

Magnetic Relaxation in Single‐Electron Single‐Ion Cerium(III) Magnets: Insights from Ab Initio Calculations

Detailed ab initio calculations were performed on two structurally different cerium(III) single‐molecule magnets (SMMs) to probe the origin of magnetic anisotropy and to understand the mechanism of magnetic relaxations. The complexes [Ce^III{Zn^II(L)}₂(MeOH)]BPh₄ ( 1 ) and [Li(dme)₃][Ce^III(cot′′)₂] ( 1 ; L=N,N,O,O‐tetradentate Schiff base ligand; 2 ; DME=dimethoxyethane, COT′′=1,4‐bis(trimethylsilyl)cyclooctatetraenyldianion), which are reported to be zero‐field and field‐induced SMMs with effective barrier heights of 21.2 and 30 K respectively, were chosen as examples. CASSCF+RASSI/SINGLE_ANISO calculations unequivocally suggest that m_J|±5/2〉 and |±1/2〉 are the ground states for complexes 1 and 2 , respectively. The origin of these differences is rooted back to the nature of the ligand field and the symmetry around the cerium(III) ions. Ab initio magnetisation blockade barriers constructed for complexes 1 and 2 expose a contrasting energy‐level pattern with significant quantum tunnelling of magnetisation between the ground state Kramers doublet in complex 2 . Calculations performed on several model complexes stress the need for a suitable ligand environment and high symmetry around the cerium(III) ions to obtain a large effective barrier.     

Plasma-Assisted ALD of Highly Conductive HfNx: On the Effect of Energetic Ions on Film Microstructure

Plasma Chemistry and Plasma Processing - In this work, we report on the atomic layer deposition (ALD) of HfNx thin films by employing CpHf(NMe2)3 as the Hf(IV) precursor and Ar–H2 plasma in...     

Synthesis,characterization, and in vitro biological studies of some novel pyran fused pyrimidone derivatives

A variety of pyrano[2,3‐d]pyrimidine‐5‐one derivatives 5 , 5a , 5b , 5c , 5d , 5e , 5f , 5g , 5h , 5i , 5j , 6 , 6a , 6b , 6c , 6d , 6e , 6f , 6g , 6h , 6i , 6j have been synthesized from 6‐amino‐4‐(substituted phenyl)‐5‐cyano‐3‐methyl‐1‐phenyl‐1,4‐dihydropyrano[2,3‐c]pyrazole derivatives 4a , 4b , 4c , 4d , 4e , 4f , 4g , 4h , 4i , 4j via cyclization using formic acid and acetic acid. All the newly synthesized compounds have been characterized by IR, ¹H NMR, ¹³C NMR, and elemental analysis. All the synthesized compounds have been screened for antibacterial, antifungal and antitubercular activity. J. Heterocyclic Chem., (2012).     

Synthesis and structure of new 1,3,5-triazine-pyrazole derivatives

We have studied the reaction of methylenedicarbonyl compounds with 4,6-disubstituted 2-hydrazinyl-1,3,5-triazine in order to obtain novel coupled biheterocyclic aromatic systems with potential bioactivity. Reaction conditions were studied and optimized, and a series of 4,6-disubstituted 2-(1H-pyrazolyl)-1,3,5-triazines were obtained with good yield.