Photophysical and photochemical dynamics of ground state and excited state proton transfer reaction is reported for Pyrrole 2-Caboxyldehyde (PCL). Steady state absorption and emission measurements are conducted in this five member heterocyclic system (PCL). The theoretical investigation is done by using different quantum mechanical methods (e.g. Hartree Fock, DFT, MP2, CCSD etc.). The reaction ...

Thin-film deposition of metal–organic frameworks (MOFs) is now possible, but little is known regarding the microscopic nature of hybrid hetero-interfaces. We first assess optimal substrate combinations for coherent epitaxy of MOFs based on a lattice matching procedure. We then perform a detailed quantum mechanical/molecular mechanical investigation of the growth of (011) MOF-5 on (110) rutile T...

In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions...

Glycolaldehyde, the simplest monosaccharide sugar, has recently been detected in lowand high-mass star-forming cores. Following our previous investigation into glycolaldehyde formation, we now consider a further mechanism for the formation of glycolaldehyde that involves the dimerization of the formyl radical, HCO. Quantum mechanical investigation of the HCO dimerization process upon an ice sur...

Studying mechanical resonators via radiation pressure offers a rich avenue for the exploration of quantum mechanical behavior in a macroscopic regime. However, quantum state preparation and especially quantum state reconstruction of mechanical oscillators remains a significant challenge. Here we propose a scheme to realize quantum state tomography, squeezing, and state purification of a mechani...

Quantitative structure-property relationship (QSPR) models for the flash points of 758 organic compounds are developed using geometrical, topological, quantum mechanical and electronic descriptors calculated by CODESSA PRO software. Multilinear regression models link the structures to their reported flash point values. We also report a nonlinear model based on an artificial neural network. The ...

we study the dynamics of two three-level atoms interacting with independent bosonic lorentzian reservoirs at zero temperature. such systems can be created in far astronomical objects. quantum mechanical behaviour of these particles can produce detectable effects on the spectroscopic identifications of these objects, if such behaviour remain stable during the interaction with their media. it is ...

We will present a detailed investigation of intersubband transitions process in core-multi shells quantum dots. The confined wave functions and eigenenergies of electrons in quantum dots have been calculated under the effective-mass approximation by solving a three-dimensional Schrodinger equation. Excellent dependence is found between size effects, time relaxation and degenerate four wave mixi...

We will present a detailed investigation of intersubband transitions process in core-multi shells quantum dots. The confined wave functions and eigenenergies of electrons in quantum dots have been calculated under the effective-mass approximation by solving a three-dimensional Schrodinger equation. Excellent dependence is found between size effects, time relaxation and degenerate four wave mixi...