Dr. Vaida Arcisauskaite
Postdoctoral Research Associate
E-mail: vaida.arcisauskaite@chem.ox.ac.uk
PhD in Computational Chemistry University of Copenhagen , Denmark. Research interests:
Publications:1. Structure and bonding in a bimettalic endohedral cage, [Co2@Ge16]z− X. Jin, G. Espinoza-Quintero, B. Below, V. Arcisauskaite, J. M. Goicoechea, J. E. McGrady, J. Organomet. Chem., 2015, in press 2. Structure and bonding in trimetallic arrays containing a Cr-Cr quadruple bond: a challenge to density functional theory, V. Arcisauskaite, M. Spivak and J. E. McGrady, Inorg. Chim. Acta, 2015, 424, 293. 3. In search of structure-function relationships in transition-metal based rectifiers, T. Weng, D. DeBrincat, V. Arcisauskaite, J. E. McGrady, Inorg. Chem. Front., 2014, 1, 468. 4. Structural prediction, analysis and decomposition mechanism of solid M(NH2BH3)n (M = Mg, Ca and Al), K. Wang, V. Arcisauskaite, J.S. Jiao, J.G. Zhang, T.L. Zhang and Z.N. Zhou, RSC Adv., 2014, 4, 14624 . 5. Computational assignment of redox states to Coulomb blockade diamonds, S.T. Olsen, V. Arcisauskaite, T. Hansen, J. Kongsted, K. V. Mikkelsen, Phys. Chem. Chem. Phys., 2014, 16, 17473. 6. Billion-fold enhancement in sensitivity of nuclear magnetic resonance spectroscopy for magnesium ions in solution, A. Gottberg, M. Stachura, M. Kowalska, M. L. Bissell, V. Arcisauskaite, K. Blaum, A. Helmke, K. Johnston, K. Kreim, F. H. Larsen, R. Neugart, G. Neyens, R. F. Garcia Ruiz, D. Szunyogh, P. W. Thulstrup, D. T. Yordanov, L. Hemmingsen, Chem. Phys. Chem., 2014, 15, 3929. 7. beta-NMR: a novel spectroscopic technique in biological inorganic chemistry? (12th European Biological Inorganic Chemistry Conference), A. Gottberg, M. Stachura, M. Kowalska, M. L. Bissell, V. Arcisauskaite, K. Blaum, A. Helmke, K. Johnston, K. Kreim, F. H. Larsen, R. Neugart, G. Neyens, R. F. Garcia Ruiz, D. Szunyogh, P. W. Thulstrup, D. T. Yordanov, L. Hemmingsen, J. Biol. Inorg. Chem., 2014, 19, 299. 8. Electric field gradients in Hg compounds: Molecular Orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods, V. Arcisauskaite, S. Knecht, S. P. A. Sauer, L. Hemminsgen, Phys. Chem. Chem. Phys., 2012, 14, 16070 . 9. Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds , V. Arcisauskaite, S. Knecht, S. P. A. Sauer, L. Hemmingsen, Phys. Chem. Chem. Phys., 2012, 14, 2651. 10. Application of Pb-204m perturbed angular correlation of gamma-rays spectroscopy in coordination chemistry, J. Vibenholt, M. Schay.Magbussen, M. Stachura, M. J. Bjerrum, P. W. Thulstrup, V. Arcisauskaite, L. Hemmigsen, Inorg. Chem., 2012, 51, 1992. 11. Nuclear Magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods, V. Arcisauskaite, J. I. Melo, L. Hemmingen, S. P. A. Sauer, J. Chem. Phys., 2011, 135, 044306. 12. Nonlinear opticla effects induced by nanoparticles in symmetric molecules, T. Hansen, T. Hansen, V. Arcisauskaite, K. V. Mikkelsen, J. Kongsted, V. Mujica, J. Phys. Chem. C, 2010, 114, 20870. 13. Charge transfer excitation energies in pyridine-silver complexes studied by a QM/MM method, , Chem. Phys. Lett., 2009, 470, 285. Current projects: |