In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN molecule on the surface of BNNTs. The optimized models are used to calculate the structural, electr...

the effect of alkyl substituents on the c-phenyl and/or the n-phenyl ring of benzophenylhydroxamic acid on their molecular structure and hydrogen bonding has been investigated. the predominant configuration in chcl3 is determined by steric and electronic effects. substituents on the c-phenyl ring favor the cis configuration, while substituents in the n-phenyl ring favor a trans configuration. t...

In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values o...

In this study, we have investigated the excited-state energy deactivation dynamics of extended π-conjugated molecular systems that consist of competitive electronic and vibrational relaxation processes.

We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions and fixed nuclei. Away from appropriate collisions, we prove real analyticity all reduced densities density matrices that are associated this state. provide a similar result for current density.

The influence of excited-state absorption (ESA) and two-exciton processes on a coherent population transfer with intense ultrashort chirped pulses in molecular systems in solution has been studied. A unified treatment of adiabatic rapid passage (ARP) in such systems has been developed using a three-state electronic system with relaxation treated as a diffusion on electronic potential energy sur...

Ž . The electronic excited-state solvation dynamics of coumarin 314 C314 adsorbed at the airrwater interface was Ž . investigated by femtosecond time-resolved surface second-harmonic generation TRSHG . This Letter presents the first use of TRSHG to measure solvation dynamics and presents the theoretical basis for monitoring electronic excited-state solvation with TRSHG. The interfacial electron...

although electronic contract consists of offer and acceptance, its specific characteristics and the fact that parties to it state their intention in a virtual world i.e. cyber-space, and specially given consumer's need of enough protection in this environment, new rules have been included in laws concerning this kind of contract which seek to make sure that consumer has been well informed ...

Electronically nonadiabatic or non-Born-Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of the system. Molecular dynamics simulations typically treat nuclei as moving classically on a single adiabatic potential energy surface, and these techniques are not immediately generalizable to non-BO systems due to t...