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My main Research Topics |
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Development of Density Functional Theory
I am working on the development of Density Functional Theory methods for computation of molecular properties and
on the implementation of these methods in DALTON quantum chemistry program.
My main research efforts in this area are focused on spin-restricted density functional response
theory for evaluation of linear and non-linear properties of paramagnetic molecules.
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Spin-Hamiltonian parameters in EPR and NMR spectroscopy
In this research field I am working on the development of new computational schemes for
determination of EPR and NMR spin-Hamiltonian parameters (nuclear shielding constants,
electronic g-tensors and others) in open-shell molecules and I am applying the
developed schemes to study organic radicals and paramagnetic transition metal complexes
important in various biochemical processes.
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Modeling of molecular properties in complex environments
I with co-workers are working on the simulations of optical and magnetic properties
of molecules in solution or protein environments using combined QM/MD approaches.
In this field my research is focused along two main directions: simulations of
optical properties of solvated chromophores and modeling of nuclear shielding
enhancement by paramagnetic molecules, like oxygen or contrast agents, in solution
and protein environment.
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My current Projects & Collaborations: |
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Spin-flip TD-DFT for biradicals
I am currently developing the spin-flip TD-DFT code for DALTON program,
which will be used to study non-linear optical properties of biradicaloid systems and multi-electron
excitations in closed-shell systems. This work is carried out in collaboration with
prof. M. Nakano group
from Osaka University, Japan.
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Modeling of gadolinium contrast agents
In this this project I study the paramagnetic enhancement of nuclear relaxation processes using QM/MD methods
in order to design novel gadolinium contrast agents for high resolution magnetic resonance imaging
applications. Currently, I with co-workers investigate two potential classes of new contrast agents: multi-nuclear
gadolinium complexes and endohedral fullerenes based compounds, which encapsulates gadolinium.
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Vibrational corrections to EPR spin-Hamiltonian parameters
I am currently investigating the effects of the vibration corrections on the electronic g-tensors, hyperfine coupling constants
and zero-field splittings in organic radicals and transition metal complexes. This work is carried out in collaboration with
prof. K. Ruud,
CTCC, Norway.
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QM/MM modeling of EPR spin-Hamiltonian parameters
I am currently studying solvation effects on the electronic g-tensors and hyperfine coupling constants of organic radicals
using recently developed QM/MM formalism for evaluation of molecular properties, which have been implemented in
DALTON program. This work is carried out in collaboration
with dr. A. Murugan and
dr. J. Kongsted.
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