A linear molecular dyad was synthesised comprising a pyrene-thiophene energy donor linked via a triazole unit to a borondipyrromethene (Bodipy) energy acceptor. The donor to acceptor separation distance is around 20 Å. Emission from the donor originates from a mixed π-π* and partial charge-transfer state and overlaps favourably with the absorption profile for the acceptor. The level of spectral...

An electrostatic model based on charge density is proposed as a model for future force fields. The model is composed of a nucleus and a single Slater-type contracted Gaussian multipole charge density on each atom. The Gaussian multipoles are fit to the electrostatic potential (ESP) calculated at the B3LYP/6-31G* and HF/aug-cc-pVTZ levels of theory and tested by comparing electrostatic dimer ene...

In this work we review the opportunities given by the use of local maximumentropy approximants (LME) for the simulation of forming processes. This approximation can be considered as a meshless approximation scheme, and thus presents some appealing features for the numerical simulation of forming processes in a Galerkin framework. Especially the behavior of these shape functions at the boundary ...

for many physical systems like vehicles, acceleration can be easily measured for the respective states. however, the outputs are usually affected by stochastic noise disturbance. the mentioned systems are often sensitive to noise and structural uncertainties. furthermore, it is very difficult to estimate the multiple integrals of the signal, acceleration to velocity and velocity to position. in...

Molecular quantum similarity was studied for a set of peptide isosteres analyzed before by Boon et al. (Chemical Physics Letters, 1998, 295 122). Overlap and Coulomb similarity measures in coordinate space were calculated using the TGSA (Topo-Geometrical Superposition Algorithm) algorithm for the alignment of molecules instead of the one used in the previous work, and a comparison between the s...

A bstract The eigenvalues of the Laplace-Beltrami operator and integrals products eigenfunctions holomorphic s -differentials satisfy certain consistency conditions on closed hyperbolic surfaces. These can be derived by using spectral decompositions to write quadruple overlap in terms triple different ways. We show how efficiently construct these use them derive upper bounds eigenvalues, follow...

The flavor structure of the standard model (SM) might arise from random selection on a landscape. We propose a class of simple models, "Gaussian landscapes," where Yukawa couplings derive from overlap integrals of Gaussian wave functions on extra-dimensions. Statistics of vacua are generated by scanning the peak positions of these zero-modes, giving probability distributions for all flavor obse...

In the framework of a relativistic quark model constructed in an infinite momentum frame, corrections of the order of v/c are obtained in the formulas which express amplitudes of the transitions ψ(ψ′) → η c (η′ c )γ, χ J → ψγ, ψ′ → χ J γ, h c → η c γ, η′ c → h c γ through overlap integrals ∫ φf(q)φi(q)dq, ∫ φf(r)rφi(r)dr. These corrections lead to a considerable suppression of Γ(ψ → η c γ), how...

Analytic results for twoand three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum...