Einstein-Ehrenfest's radiation theory and Compton-Debye's kinematics

Einstein and Ehrenfest's radiation theory is modified in order to take into account the effects of the random zero-point fields, characteristic of classical stochastic electrodynamics, in a system of classical molecules interacting with thermal radiation. This is done by replacing the Einstein concept of random spontaneous emission by the concept of stimulated emission by the random zero-point fields. As a result, Compton and Debye's kinematic relations are obtained within the realm of a completely classical theory, that is, without having to consider the wave-particle duality for the molecules or the radiation.     

High cell density cultures of schizosaccharomyces pombe in a cell-recycle reactor

Cultivation of the fission yeastSchizosaccharomyces pombe in a cellrecycle fermentor with cross-flow filtration using mineral membranes to recycle the biomass is described. Total cell retention resulted in high cell density cultures with high productivities. The dependence of both the growth kinetics and metabolic status on the operating conditions was identified and quantified. Growth was controlled by the inhibitory effect of ethanol so long as glucose was in excess as might be expected for fermentative metabolism. Under oxygen excess conditions, a partly oxidative catabolism of glucose occurred due to growth limitation by the glucose feed flow. The cells displayed a purely oxidative metabolism when ethanol was not present in the broth but a respiro-fermentative metabolism when ethanol was present as was the case when oxygen supply to the culture was limiting.     

Li,Ti(III), and Ti(IV) trisamidotriazacyclononane complexes. Syntheses,reactivity, and structures

The preparations of 1,4,7-(NHPhSiMe(2))(3)-1,4,7-triazacyclononane (H(3)N(3)-tacn) and its lithium and sodium derivatives are described. The X-ray structure of the THF adduct of the lithium derivative, Li(3)N(3)-tacn(THF)(2), shows that one of the macrocycle pendant arms is bent to allow the coordination of the its lithium ion to two tacn amines. In solution, a fluxional process makes all the pending arms magnetically equivalent. The reactions of Li(3)N(3)-tacn or Na(3)N(3)-tacn with either TiCl(4) and TiCl(3)(THF)(3) led to the formation of [Ti(N(3)-tacn)], 5. The oxidation of 5 with various oxidizing reagents gave cationic complexes [Ti(N(3)-tacn)]X, 6 (X = I, Cl, SCN, PF(6), BPh(4)), that exist as a pair of enantiomers, lambda(lambdalambdalambda)/delta(deltadeltadelta), which interconvert in solution. The molecular structures of 5 and 6 (X = I, BPh(4)) show the coordination of the six nitrogen donor set to the titanium. Due to the short length of the tacn pendant arms, the hexadentate bonding mode of the ligand is mainly achieved through the sharpening of the N-Si-N angles. The reaction of [Ti(N(3)-tacn)]I, 6a, with W(CO)(6) led to the synthesis of [Ti(N(3)-tacn)][W(CO)(5)I], 7.     

Curved graphite and its mathematical transformations

Mathematical transformations for graphite with positive, negative and zero Gaussian curvatures are presented. When the Gaussian curvatureK is zero, we analyse a bending transformation from a planar sheet into a cone. The Bonnet, the Goursat and a mixed transformation are studied for graphitic structures with the same topologies as triply periodic minimal surfaces (K < 0). We have found that using the Kenmotsu equations for surfaces of constant mean curvature it is possible to invert spherical and cylindrical graphite. A bending transformation for surfaces of revolution is also studied; during this transformation the helical arrangement of cylinders changes. All these transformations can give an insight into kinematic processes of curved graphite and into new shapes.     

Analysis of phase transition and dehydration processes of nevirapine

Solid-state characterization of crystalline drugs is an important pre-formulation step for the development and design of solid dosage forms, such as pellets and tablets. In this study, phase transition and dehydration processes of nevirapine have been studied by differential scanning calorimetry and thermogravimetry differential thermal analysis to overcome the problems of drug formulation, namely poor solubility and poor content uniformity. Phase solubility studies elucidated the mechanism of enhanced nevirapine solubility.     

Small perturbations of an indefinite elliptic equation

We investigate a perturbed semilinear indefinite elliptic equation and show that the results known for the unperturbed equation still hold if the perturbation is sufficiently small. To this end, we use a continuity argument that allows us to establish the existence of two positive solutions even in the case where the strong maximum principle does not apply.     

Discrepancy of random graphs and hypergraphs

Answering in a strong form a question posed by Bollobás and Scott, in this paper we determine the discrepancy between two random k‐uniform hypergraphs, up to a constant factor depending solely on k. © 2013 Wiley Periodicals, Inc. Random Struct. Alg., 47, 147–162, 2015     

Theoretical study in gas phase of linear and nonlinear optical properties of the ortho-, meta- and para-nitrophenol isomers

The linear (α), and nonlinear (β, γ) optical NLO properties of ortho-, meta- and para-nitrophenol (ONP, MNP and PNP) isomers have been calculated in gas phase by using ab initio (HF, MP2 and MP4) and density functional theory (DFT) (B3LYP, CAM-B3LYP) methods, with the 6-31+G(d,p) and 6-311+G(3d,3p) standard and the Sadlej specialized basis sets. These properties were evaluated both at static and at dynamic regime within the finite field FF numerical techniques and the time-dependent-Hartree–Fock approach at 1,910 nm, respectively. Additional calculations were performed for the β static hyperpolarizability of these isomers in presence of p-dioxane solvent with the Onsager Model and the SCRF-PCM approach, using B3LYP/6-31+G(d,p) and MP2/6-31+G(d,p) levels of theory. Additionally, CCSD/6-31+G(d,p) calculations were performed for the α, β and γ properties of PNP isomer. The B3LYP and MP2 α _ave results of the nitrophenol isomers are comparable to the experimental α _ave reports; while the tendency for the β _v calculated values (β _v PNP > β _v MNP > β _v ONP), that can be explained in terms of the O _x atomic charge of the –NO₂ group, does not follow exactly the experimental ones. The B3LYP γ _ave results are in correspondence to the experimental measurements, the correlation of which is r ² = 0.99. The use of FF methodology in conjunction with the B3LYP and MP2 methods and the 6-31+G(d,p) basis set show to be appropriate approaches to predict qualitative optical properties of Push–Pull like organic molecules, provided are considered the solvent effects or frequency dependence. However, to have a clear picture of the NLO properties of an isolated molecule, higher order correlation effects combined with specialized basis sets, frequency and solvent effects should be employed. We have demonstrated that MP4/Sadlej level of theory is able to reproduce NLO properties that can be considered equivalent to those from more sophisticated approaches, such as CCSD together with extended basis sets.