Many-body interband tunneling as a witness of complex dynamics in the Bose-Hubbard model

A perturbative model is studied for the tunneling of many-particle states from the ground band to the first excited energy band, mimicking Landau-Zener decay for ultracold, spinless atoms in quasi-one-dimensional optical lattices subjected to a tunable tilting force. The distributions of the computed tunneling rates provide an independent and experimentally accessible signature of the regular-chaotic transition in the strongly correlated many-body dynamics of the ground band.     

A Maltol-Containing Ruthenium Polypyridyl Complex as a Potential Anticancer Agent

Cancer is one of the main causes of death worldwide. Chemotherapy, despite its severe side effects, is to date one of the leading strategies against cancer. Metal-based drugs present several potential advantages when compared to organic compounds and they have gained trust from the scientific community after the approval on the market of the drug cisplatin. Recently, we reported the ruthenium complex ([Ru(DIP)₂(sq)](PF₆) (where DIP is 4,7-diphenyl-1,10-phenantroline and sq is semiquinonate) with a remarkable potential as chemotherapeutic agent against cancer, both in vitro and in vivo. In this work, we analyse a structurally similar compound, namely [Ru(DIP)₂(mal)](PF₆), carrying the flavour-enhancing agent approved by the FDA, maltol (mal). To possess an FDA approved ligand is crucial for a complex, whose mechanism of action might include ligand exchange. Herein, we describe the synthesis and characterisation of [Ru(DIP)₂(mal)](PF₆), its stability in solutions and under conditions that resemble the physiological ones, and its in-depth biological investigation. Cytotoxicity tests on different cell lines in 2D model and on HeLa MultiCellular Tumour Spheroids (MCTS) demonstrated that our compound has higher activity than cisplatin, inspiring further tests. [Ru(DIP)₂(mal)](PF₆) was efficiently internalised by HeLa cells through a passive transport mechanism and severely affected the mitochondrial metabolism.     

A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states

A general method is presented for the evaluation of the spin rovibronic energy levels of triatomic molecules with up to three interacting potential energy surfaces. The full theory is outlined in detail, both for singlet and for doublet electronic states and the method is then applied to the benchmark example of C₂H. High quality multireference configuration interaction calculations have been carried out to generate the 3-dimensional near-equilibrium adiabatic potential energy surfaces of the three lowest 1²A'(X²Σ⁺), 2²A'(A²Π), 1²A''(A²Π) electronic states of C₂H, and the pair of interacting states of A 0 symmetry have then been diabatized. Results are presented for J up to 7/2 and compared with gas-phase high resolution experimental results for energies up to 5600 cm¹.     

Individual behavior and macro social properties. An agent-based model

The paper aims at presenting an agent-based modeling exercise to illustrate how small differences in the cognitive properties of agents can generate very different macro social properties. We argue that it is not necessary to assume highly complicated cognitive architectures to introduce cognitive properties that matter for computational social science purposes. Our model is based on different simulation settings characterized by a gradual sophistication of behavior of agents, from simple heuristics to macro-micro feedback and other second-order properties. Agents are localized in a spatial interaction context. They have an individual task but are influenced by a collective coordination problem. The simulation results show that agents can generate efficiency at a macro level particularly when socio-cognitive sophistication of their behavior increases.

Elliptic equations with jumping nonlinearities involving high eigenvalues

We present some multiplicity results concerning semilinear elliptic Dirichlet problems with jumping nonlinearities where the jumping condition involves a set of high eigenvalues not including the first one. Using a variational method we show that the number of solutions may be arbitrarily large provided the number of jumped eigenvalues is large enough. Indeed, we prove that for every positive integer $k$ there exists a positive integer $n(k)$ such that, if the number of jumped eigenvalues is greater than $n(k),$ then the problem has at least a solution which presents $k$ peaks. Moreover, we describe the asymptotic behaviour of the solutions as the number of jumped eigenvalues tends to infinity; in particular, we analyse some concentration phenomena of the peaks (near points or suitable manifolds), we describe the asymptotic profile of the rescaled peaks, etc $\ldots $      

Effect of ortho-SR groups on O-H bond strength and H-atom donating ability of phenols: a possible role for the Tyr-Cys link in galactose oxidase active site?

Rotation about the Ar-S bond in ortho-(alkylthio)phenols strongly affects the bond dissociation enthalpy (BDE) and the reactivity of the OH group. Newly synthesized sulfur containing heterocycles 3 and 4, where the -SR group is almost coplanar with the phenolic ring, are characterized by unusually low BDE(O-H) values (79.6 and 79.2 kcal/mol, respectively) and by much higher reactivities toward peroxyl radicals than the ortho-methylthio derivative 1 (82.0 kcal/mol). The importance of the intramolecular hydrogen bond (IHB) in determining the BDE(O-H) was demonstrated by FT-IR experiments, which showed that in heterocycles 3 and 4 the IHB between the phenolic OH group and the S atom is much weaker than that present in 1. Since the IHB can be formed only if the -SR group adopts an out-of-plane geometry, this interaction is possible only in the methylthio derivative 1 and not in 3 and 4. The additive contribution to the phenolic BDE(O-H) of the -SR substituent therefore varies from -3.1 to +2.8 kcal/mol for the in-plane and out-of-plane conformations, respectively. These results may be relevant to understanding the role of the tyrosine-cysteine link in the active site of galactose oxidase, an important enzyme that catalyzes the two-electron aerobic oxidation of primary alcohols to aldehydes. The switching of the ortho -SR substituent between perpendicular and planar conformations may account for the catalytic efficiency of this enzyme.