The location of energy minima on the conformational energy surface of molecules by computational methods (conformational searching) continues to play a key role in computer-assisted molecular modeling. Although a number of conformational search procedures have been devised over the past several years, new more efficient methods are urgently needed if molecules with increased complexity are to b...

To promote possible applications of graphene in molecular identification based on stacking effects, in particular in recognizing aromatic amino acids and even sequencing nucleobases in life sciences, we comprehensively study the interaction between graphene segments and different cyclic organic hydrocarbons including benzene (C6H6), cyclohexane (C6H12), benzyne (C6H4), cyclohexene (C6H10), 1,3-...

We investigated the influence of mechanical, visual and contact chemical stimulation on behavioural gregarization of fifth-instar solitarious nymphs of the desert locust. The stimuli were applied in two 2x2 factorial experimental designs, the first with contact chemical and mechanical stimuli, and the second with contact chemical and visual stimulation. Stimulus treatments were applied for a 4-...

Ecological risk assessments based on chemical residue analysis and species demographics tend to ignore the bioavailability and bioaccumulation of the chemicals of concern. This study describes the incorporation of mechanistically based biomarkers into an ecological risk assessment of a poly-cyclic aromatic hydrocarbon (PAH)-contaminated site. A combination of soil residue analysis, tissue resid...

finite affine groups are given by groups of translations and di-lations on finite cyclic groups. for cyclic groups of prime orderwe develop a time-scale (wavelet) analysis and show that for alarge class of non-zero window signals/vectors, the generatedfull cyclic wavelet system constitutes a frame whose canonicaldual is a cyclic wavelet frame.

The energy of a graph G as chemical concept leading to HMO theory was introduced by Hückel in 1931 and developed into mathematical interpretation many years later when Gutman 1978 gave his famous definition the sum absolute values eigenvalues adjacency matrix G. One general requirements for any topological index is that similar molecules have close TI values, which called smoothness. To explore...

The reactivity of aromatic compounds is of great relevance to pure and applied chemical disciplines, yet existing methods for estimating gas-phase rate coefficients for their reactions with free radicals lack accuracy and universality. Here a novel approach is taken, whereby strong relationships between rate coefficients of aromatic hydrocarbons and a Randić-type topological index are investiga...