Over the course of my doctoral work I focused on development of the classical molecular dynamics methods and analytical models and applying them to complex systems and the processes taking place on the large time scales. The systems studied included a variety of the molecular machines, working as either single molecules on interfaces and in solutions or as the collective ensembles in crystalline solids. These systems are the promising building blocks which can be used in nanotechnology, electronics, for biological transport and drug-delivery. With the help of physically-motivated models for description of interactions and by using efficient propagation techniques we have been able to gain valuable insights into fundamental principles of operation of such interesting objects.  Currently, in my post-doctoral work, I am focusing on the development of the quantum dynamics methods and their application to the ultrafast processes, taking place on the picosecond and sub-picosecond timescales. Such processes occur in various photovoltaic and photocatalytic applications as well as in biological photosystems. Thus, the fundamental understanding of their mechanisms and properties is important for improving efficiency of the solar and photochemical cells and for the rational design of new photoactive materials, including those in biological systems. In particular, the projects I am currently working on include the photocatalytic water splitting on oxynitride semiconductors, singlet fission in organic solar cells, as well as the relaxation and charge transfer dynamics in a variety of condensed matter systems.The two approaches I pursued during my Ph. D. and postdoctoral studies, described above, are complementary to each other and provide a valuable basis for the next logical step I'd like to develop in my independent career � building the physically-motivated multi-resolution models and using them to gain a fundamental understanding of the processes in nanotechnology and sustainable energy applications as well as in biological objects.

Computational chemistry for nanotechnology, sustainable energy, and biological objects: From molecular dynamics of single molecules to quantum transport in interfacial systems

246th National Meeting (2013)

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