5 papers · 1 filter
Fission of charged alanine dipeptides
Alexander V. Yakubovitch, Ilia A. Solov'yov, Andrey V. Solov'yov +1
In this work we have performed for the first time a systematic analysis of the dissociation and fission pathways of neutral, singly and doubly charged alanine dipeptide ions with t…
Conformational properties of neutral and charged alanine and glycine chains
Alexander V. Yakubovitch, Ilia A. Solov'yov, Andrey V. Solov'yov +1
We have investigated the potential energy surface for neutral and charged alanine and glycine chains consisting of up to 6 amino acids. For these molecules we have calculated poten…
Rearrangement of cluster structure during fission processes
A. G. Lyalin, O. I. Obolensky, A. V. Solov'yov +2
Results of molecular dynamics simulations of fission reactions and are presented. Dependence of the fission barriers…
Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size
Andrey Lyalin, Ilia A Solov'yov, Andrey V Solov'yov +1
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-funct…
Cluster growing process and a sequence of magic numbers
A. Koshelev, A. Shutovich, Il. A. Solov'yov +2
We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and ab…