Secondary isotope effects on nuclear shielding provide an experimentally well-defined reference point of quantum-chemical methodology. We carry out a quantum-mechanical treatment of thermal rovibrational motion in the linear CSe2 molecule and combine it with relativistic modeling of (77)Se and (13)C nuclear magnetic shieldings. The effects of electron correlation are studied at nonrelativistic ...

The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FTIR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a normal...

A theoretical DFT study was employed to investigate the different aspects of electronic structure of the salt of 1,1/(ethane-1,2-diyl)dipyridiniumbisiodate. The interactions between different molecular orbitals were considered by using DFT method. The results from the quantum mechanical calculations were then used to determine the role of donoracceptor interactions on the oxidation strength of ...

Rovibrational spectroscopy of molecules boasts extremely high precision, but its usefulness relies on the assignment of spectral features to corresponding quantum mechanical transitions. In the case of ortho-H(2)-CO, a weakly bound complex abundant in the interstellar medium (although not yet observed there), the rather complex spectrum has been unexplained for more than a decade. We assigned t...

Retinal proteins are excellent systems for understanding essential physiological processes such as signal transduction and ion pumping. Although the conjugated polyene system of the retinal chromophore is best described with quantum mechanics, simulations of the long-timescale dynamics of a retinal protein in its physiological, flexible, lipid-membrane environment can only be performed at the c...

Imagine a phone directory containing N names arranged in completely random order. In order to find someone's phone number with a probability of , any classical algorithm (whether deterministic or probabilis-tic) will need to look at a minimum of names. Quantum mechanical systems can be in a superposition of states and simultaneously examine multiple names. By properly adjusting the phases of va...

The quantum-mechanical problems of solving the electronic Hamiltonian of realistic system on an ab initio level is mainly tackled with the density functional approach, which relies on the ground-state density of the system and avoids the calculation of the many-body wavefunction of the system. However, the present DFT-based approaches are not amenable to systematic improvements. Therefore, it i...

The Fast Fourier Transform (FFT) is an efficient computation of the Discrete Fourier Transform (DFT) and one of the most important tools used in digital signal processing applications. Because of its well-structured form, the FFT is a benchmark in assessing digital signal processor (DSP) performance. The development of FFT algorithms has assumed an input sequence consisting of complex numbers. ...

Recently, 2D JTMDs with asymmetric electronic structures are inviting an intense research interest in modern science and technology. Using the first principles-based periodic hybrid dispersion-corrected Density Functional Theory (DFT-D) method, we have investigated equilibrium structure, geometry, properties of monolayer MoSSe JTMD electrocatalytic activities for H2 evolution reaction (HER). We...

Density functional theory (DFT) is now extensively used as a research tool for the investigation of structure and reactivity of biological systems; however, its high computational demands still restrict the applicability of DFT to systems of a few tens up to one hundred atoms. A combined quantum mechanical/molecular mechanical (QM/MM) approach is applicable as an important method to study whole...