Ab Initio
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Recent papers in Ab Initio
Analisis del problema historico de la colonizacion griega de epoca arcaica en Occidente desde el punto de vista de cinco tendencias historiograficas actuales: Positivismo, Marxismo, Estructuralismo, Posmoder-nismo y Poscolonialismo.... more
"En este trabajo realizamos cálculos de primeros principios para investigar las propiedades estructurales y electrónicas de la multicapa 1x1 CrN/GaN. Los cálculos se realizan en las fases zincblenda y wurtzita, debido a que este es el... more
Chloromethyl methyl dichlorosilane (ClCH2CH3SiCl2) was synthesized and the infrared spectra of its vapour, and of the amorphous and crystalline states, cooled to the temperature of liquid nitrogen were recorded. Additional mid IR spectra... more
A disorder-order transition from amorphous carbon (aC) to layered amorphous graphene (LAG) has been predicted using ab-initio methods. Amorphous carbon at densities close to the graphitic density show a strong proclivity to layer in NVT... more
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local... more
Brandejs J., Višňák J., Veis L., Maté M., Legeza Ö., Pittner J.: Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain There are three essential problems in computational relativistic chemistry: Electrons moving at... more
The structural, electronic and optical properties of sodium nitrate are investigated using the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA). The geometrical parameters of the unit... more
Recently, we proposed a hierarchical model for the elastic properties of mineralized lobster cuticle using (i) ab initio calculations for the chitin properties and (ii) hierarchical homogenization performed in a bottom-up order through... more
In this work, a combined experimental and theoretical study on molecular structure, vibrational spectra of 1-amino-2,6-dimethylpiperidine (ADP) has been reported. The FTIR and FT-Raman spectrum have been recorded in the region 4000-400 cm... more
Abstract The ionisation process corresponding to the 2 T 2 g ← 1 A 1 g transition in Mo ( CO ) 6 is studied by employing the nuclear quantum dynamical approach and electronic structure methods. The spectrum is simulated by construction of... more
We have developed and implemented a new ab initio code, Ceres (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties... more
The nuclear dynamics of the chromium carbonyl cation following an ionization process corresponding to the 2T2g ← 1A1g transition is studied theoretically, for the first time, using a fully quantal approach as well as high levels of the ab... more
Ab initio calculations are becoming increasingly useful to engineers interested in designing new alloys, because these calculations are able to accurately predict basic material properties only knowing the atomic composition of the... more