Kungl. Tekniska Högskolan Royal Institute of Technology
School of Biotechnology
Department of
Theoretical Chemistry
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Zilvinas Rinkevicius, Lecturer (Universitetslektor)
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Zilvinas Rinkevicius - Lecturer,
Department of Theoretical Chemistry,
School of Biotechnology,
Royal Institute of Techonolgy,
Swedish e-Science Research Center,
Royal Institute of Techonolgy,
News & Upcoming Courses & Events
o Upcoming course: Computational Chemistry - BB2300
October 23 - Novemver 27, 2012
Location: RB15 Seminar Room, Roslagstullsbacken 15, Albanova University Center
My main Research Topics
o 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.
o 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.
o 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.
My current Projects & Collaborations:
o Development of hybrid QM/MM methods for biomolecules
I am leading work on the development of hybrid QM/MM methods in DALTON quantum chemistry program for modeling of large scale biological systems in EU FP7 infrastructure project ScalaLife. The main objective of this project is to provide sustainable and scalable software/hardware environment for biomolecules modeling in Europe.
o 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.
o 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.
o 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.
o 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.