In this work, 242 NMR spin–spin coupling constants (SSCC) in 20 molecules are calculated, either with correlated wave function methods, SOPPA and HRPA(D), or density functional theory based on the B3LYP, BHandH, PBE0 functionals. The calculations were carried out without treatment of solvation via a polarizable continuum model both geometry optimization step and/or SSCC calculation, thereby, fo...

The heat flow curves of nitrocellulose (NC)-based propellants are now an important assessment quantity for their quality and safety in storage service. measurable is the summarized effect rates all reaction heats reactions going on material. To get a detailed instead only global one requires knowing parts caused by NC stabilizer reactions. For this, turn, needs to find enthalpies essential deco...

In the era of increasing effectiveness treatment methods and drugs used in modern neuro-oncology, targeted delivery diagnostic medicinal substances to tumor is great importance. The aim work study silico optimal rational approaches creation nanocontainers for drug delivery. Here we present results DFT simulation molecular electronic structure, as well possible mechanisms formation water-soluble...

Polarizable force field has been successfully used in molecular modeling for years, especially in biological and protein simulations. In this research thesis, development of a new polarizable force field ―POSSIM (POlarizable Simulations with Second order Interaction Model) involving electrostatic polarization is described and parameters for several protein residues were produced. In this resear...

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. We first recast the problem in terms of induced polarization charges that act as a direct mapping of the self-consistent continuum dielectri...

The present report demonstrates that the conformational properties of DNA in solution are sensitive to the type of monovalent ion. Results are based on the ability of a polarizable force field using the classical Drude oscillator to reproduce experimental solution X-ray scattering data more accurately than two nonpolarizable DNA models, AMBER Parmbsc0 and CHARMM36. The polarizable model is then...

A method (POLAR) for the calculation of the molecular polarizability <α> is presented. It uses the interacting induced dipoles polarization model. As an example, the method is applied to Scn and Cn (fullerene and one-shell graphite) model clusters. On varying the number of atoms, the clusters show numbers indicative of particularly polarizable structures. The <α> are compared with reference cal...

A polarizable force field for nucleic acid bases based on the classical Drude oscillator model is presented. Parameter optimization was performed to reproduce crystallographic geometries, crystal unit cell parameters, heats of sublimation, vibrational frequencies and assignments, dipole moments, molecular polarizabilities and quantum mechanical base-base and base-water interaction energies. The...

Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into evolution these materials thin films for solar cells. Using density-functional theory in conjunction with polarizable continuum model, we investigate 18 complexes chemical formula PbX$_2$M$_4$, where X = Cl, Br, I and M are common solvent molecules. Through analysis structural properti...