In this work we studied three dyes which are proposed for potential photovoltaic applications and named Dye7, Dye7-2t and Dye7-3t. The Density Functional Theory (DFT) was utilized, using the M05-2X hybrid meta-GGA functional and the 6-31+G(d,p) basis set. This level of calculation was used to find the optimized molecular structure and to predict the main molecular vibrations, the absorption and...

We report on the creation of an ultracold dipolar gas of fermionic 23Na40 K molecules in their absolute rovibrational and hyperfine ground state. Starting from weakly bound Feshbach molecules, we demonstrate hyperfine resolved two-photon transfer into the singlet X 1Σ+|v=0,J=0⟩ ground state, coherently bridging a binding energy difference of 0.65 eV via stimulated rapid adiabatic passage. The s...

Ab initio molecular R-matrix calculations are presented for collisions of low-energy positrons with the hydrogen fluoride molecule as a function of HF internuclear separation. Calculations presented are for Z total symmetry with and without polarization eA'ects. These calculations mirror recent electron-HF scattering calculations by Morgan and Burke. Strong evidence is obtained for the presence...

Human α-defensin 5 (HD5) is a broad-spectrum antibacterial peptide produced by small intestinal Paneth cells. Despite considerable experimental evidence for the correlation between bacterial membrane destruction and the antibacterial activity of HD5, its membrane disruption mechanism remains unclear. Using all-atom molecular dynamics simulations and molecular mechanics Poisson-Boltzmann surface...

the question of whether architectural creativity is more of an artistic or engineering nature is one with a long history but also one with no conclusive answer. the art camp would argue that technology should be treated as a means towards and end, and that technology alone cannot give meaning to our lives. the engineering camp on the other hand would argue that good problem-solving results in b...

In this work several molecular properties of symmetrically disubstituted formaldehyde and thioformaldehyde have been studied using a quantum chemistry approach based on density functional theory. Five-membered heteroaromatic rings containing a single group 16 heteroatom were taken into account as the substituents (i.e., furan-2-yl, thiophen-2-yl, selenophen-2-yl, tellurophen-2-yl, and the exper...

Let y ≡ y(2d) = {yi}i∈Zn+ ,|i|62d denote a real n-dimensional multisequence of degree 2d, y0 > 0. Let Ly : R2d[x1, . . . , xn] 7→ R denote the Riesz functional, defined by Ly(∑|i|62d aix i) = ∑ aiyi, and let Md(y) denote the corresponding moment matrix. Positivity of Ly plays a significant role in the Truncated Moment Problem and in the Polynomial Optimization Problem, but concrete conditions f...

A classical interaction model for the calculation of molecular polarizabilities has been investigated. The model is described by atomic capacitancies, polarizabilities, and a parameter related to the size of the atom, where one set of parameters has been employed for each element. The model has been parameterized for the elements H, C, N, O, F, and Cl from quantum chemical calculations of the m...

The ability to deflect neutral polar molecules present in supersonic molecular beams using inhomogeneous electric fields is a consequence of these molecules possessing a dipole moment. As a dipole moment is inherently a quantum state-dependent feature, it can thus be exploited to allow spatial separation of neutral molecules in different quantum states. In this report, the Stark interaction was...

Dielectric properties are evaluated by means of molecular dynamics simulations on two model systems made up of dipolar molecules. One of them mimics methanol, whereas the other differs from the former only in the ability to form hydrogen bonds. Static dielectric properties such as the permittivity and the Kirkwood factor are evaluated, and results are analyzed by considering the distribution of...