The synthesis of substituted 1-[(E)-benzylidene]amino-3-[(1E,2E)-2-(hydroxyimino)-1,2-diphenylethylidene]amino-4-imino-6-(methylthio)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitriles was carried out by reacting 2-[bis(methylthio)methylene]malononitrile with (2Z)-N'-[(E)-benzylidene-2-(2-hydroxyimino)-1,2-diphenylethylidene]hydrazine-1-carbothiohydrazide derivatives in dimethyl formamide using anhydrous potassium carbonate. By replacing the methylthio group of new compounds with nitrogen nucleophiles, derivatives were produced. The structure was confirmed by spectral analysis. The newly formed compounds were tested with bacterial and fungal strains. The results obtained by the molecular docking study are in good agreement with the practical analysis of antimicrobial activities.
The first measurement of the magnitude of the CKM quark mixing matrix element |Vcb| using on-shell W-boson decays is presented. The measurement is made with tt events from pp collision data corresponding to an integrated luminosity of 140 fb−1 at a centre-of-mass energy of 13 TeV collected by the ATLAS experiment at the Large Hadron Collider. A value of: |V_cb|=(50_-14^+11)×10^-3 is measured, where the uncertainties have roughly equal contributions from the limited size of the data sample and from systematic effects. This is consistent with existing measurements made at much lower energy scales in B hadron decays. While the sensitivity does not yet rival that of previous determinations, this novel approach probes a very different physical situation, namely the rare hadronic t→ bbc decay at high momentum-transfer, rather than semileptonic B decays at low momentum-transfer.
The top-quark Yukawa coupling is extracted from the distribution of the top-quark pair ( tt ) invariant mass in proton-proton collisions using 140 fb−1 of data at √(s)=13 TeV collected in 2015–2018 by the ATLAS experiment at the Large Hadron Collider. In the region near the production threshold, the tt invariant mass spectrum is sensitive to electroweak virtual corrections, including contributions from Higgs boson exchange, thereby providing sensitivity to the top-quark Yukawa coupling. This is the first measurement in ATLAS that aims to obtain this coupling exploiting this approach. The tt system is reconstructed in the single-lepton final state, requiring exactly one isolated electron or muon and at least four jets with at least two identified as originating from b-quarks. The measured Yukawa coupling is found to be in good agreement with the Standard Model prediction. An upper limit on the top-quark Yukawa coupling strength of Yt < 2.1 relative to the Standard Model prediction is observed at 95
TURBOMOLE is a general-purpose quantum-chemical and materials science program suite for large-scale and high-throughput simulations of molecules and periodic systems of arbitrary dimensionality. The primary focus is on robust and highly efficient methods from first principles. Applications range from the interpretation or even prediction of various spectroscopic results to the elucidation of catalytic or reaction mechanisms. In this review, we summarize the latest developments between 2020 and 2026, consisting of substantial advances in density functional theory and coupled-cluster methods of ground and excited states, relativistic approaches for magnetic properties, and embedding or multiscale frameworks. In addition, the introduction of a new complete active space and configuration interaction module extends the capabilities of the program suite to multireference systems with strong static correlation. Finally, the user-friendliness was greatly improved with TURBOMOLE version 8.0 (2025) by new input formats and default settings making simulations easily possible for expert and non-expert users with a diverse chemical, physical, materials science, or biochemical education and training.
Charge transport in Deoxyribonucleic acid (DNA) is known to be highly sensitive to the sequence, motivating systematic studies that correlate specific base arrangements with electronic response. We investigate the hole transport characteristics of isomeric DNA hexamers ( 5^' -CGATCG- 3^' and 5^' -CGTACG- 3^' ), to understand the electronic anisotropy introduced by the sequence asymmetry. Classical molecular dynamics (MD) simulations are used to obtain the most probable centroid structure. Density Functional Theory (DFT) calculations are used to construct a real space electronic Hamiltonian, followed by conductance determination within the Landauer-Büttiker formalism. Our results reveal a robust hierarchy where the sequence asymmetry drives orders of magnitude higher conductance of 5^' -CGATCG- 3^' as compared to 5^' -CGTACG- 3^' . The density of states (DOS) distribution over the molecule shows highly delocalized HOMO orbitals are mainly responsible for the higher conductance of 5^' -CGATCG- 3^' . This is also evident from the complementary analysis using Hartree-Fock (HF) calculations. Apart from this, we observe relatively stronger electronic coupling in the central region of 5^' -CGATCG- 3^' as compared to 5^' -CGTACG- 3^' . These findings establish sequence asymmetry as an intrinsic factor governing the charge transport in DNA, with implications for understanding the charge migration in a biological system and the design of DNA-based molecular electronic devices.
