13C NMR spectra of molecules containing one or two benzene rings linked with CH=CH2, CH=CH (transor cis-), C C and CH=N groups revealed the existence of long range deuterium isotope effects on 13C chemical shifts. It was found that deuterium isotope effects over six bonds (6D) are related to the conformation of investigated molecules. Molecular torsional angles were calculated by ab initio HF/6...

We perform ab initio calculations for nuclei around 16O, 40Ca, and 56Ni using realistic nucleon-nucleon forces. In particular, 56Ni is computed as the heaviest nucleus in this kind of ab initio calculation. Ground-state and single-particle energies including three-body-cluster effects are obtained within the framework of the unitary-model-operator approach. It is shown that the CD-Bonn nucleon-...

Based on potential–energy curves that were derived from ab initio calculations within the framework of many-body perturbation theory, mixed quantum–classical simulations have been performed to understand the dynamics of the photodesorption process of iodine from KI(100). Dissipation and recoil processes were included by adding a surface oscillator to the ab initio potentials. Using this approac...

Based on potential-energy curves that were derived from ab initio calculations within the framework of many-body perturbation theory, mixed quantum-classical simulations have been performed to understand the dynamics of the photodesorption process of iodine from KI(100). Dissipation and recoil processes were included by adding a surface oscillator to the ab initio potentials. Using this approac...

This work describes the modification of the chelating agent 1,4,7,10-tetraazacyclododecane-N,N',N' ',N' "-tetraacetic acid (DOTA) to improve the rate of metal loading for radioimmunotherapy applications. Previous ab initio calculations predicted that the compounds 1,4,7,10-tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraaz...

In this work, we compare the applicability of three electron–water molecule pseudopotentials in modeling the physical properties of hydrated electrons. Quantum model calculations illustrate that the recently suggested Larsen–Glover–Schwartz (LGS) model and its modified m-LGS version have a too-attractive potential in the vicinity of the oxygen. As a result, LGS models predict a noncavity hydrat...

We present ab-initio density functional (DFT) calculations of the vibrational spectra of neutral Magnesium phthalocyanine (MgPc) molecule and of its Raman scattering intensities.

we have performed quantum-chemical ab initio in various basis sets at the hartree-fock andb3lyp levels for adenine and thymine with the program gaussian98. the dipole,quadrupole, octapole and hexadecapole moments and primitive in nine basis sets for thesemolecules are presented. the most stabilized forms of these molecules are observed in 6-311++g** basis set. we have evaluated coefficient hybr...

Intermolecular interactions of the cyclic conjugated molecule (DBA) with hydrogen, nitrogen and carbon dioxide molecules were evaluated by high level ab initio calculations.