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  1. 2014

  2. FDE-vdW: A van der Waals inclusive subsystem density-functional theory

    Kevorkyants, R., Eshuis, H. & Pavanello, M., 28 Jul 2014, In: Journal of Chemical Physics. 141, 4, 044127.

    Research output: Contribution to journal › Article › peer-review

  3. Self-Assembled Organic Nanowires for High Power Density Lithium Ion Batteries

    Luo, C., Huang, R., Kevorkyants, R., Pavanello, M., He, H. & Wang, C., 12 Mar 2014, In: Nano Letters. 14, 3, p. 1596-1602

    Research output: Contribution to journal › Article › peer-review

  4. 2013

  5. Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT Is the Key

    Kevorkyants, R., Wang, X., Close, D. M. & Pavanello, M., 14 Nov 2013, In: Journal of Physical Chemistry B. 117, 45, p. 13967-13974

    Research output: Contribution to journal › Article › peer-review

  6. 13C NMR chemical shift calculations of charged surfactants in water — A combined density functional theory (DFT) and molecular dynamics (MD) methodological study

    Mineva, T., Tsoneva, Y., Кеворкянц, Р. Э. & Goursot, A., 2013, In: Canadian Journal of Chemistry. 91, p. 529-537

    Research output: Contribution to journal › Article › peer-review

  7. 2012

  8. Poly -N=N- linked 1,5-dihydro-1,5-diazocine, the two-dimensional polymer with Dirac insulator properties: Ab initio study

    Кеворкянц, Р. Э., 2012, In: Molecular Simulation. 38, 11, p. 886-891

    Research output: Contribution to journal › Article › peer-review

  9. 2007

  10. Interaction between n-Alkane Chains: Applicability of the empirically corrected density functional theory for VdW complexes

    Goursot, A., Mineva, T., Kevorkyants, R. & Talbi, D., 2007, In: Journal of Chemical Theory and Computation. 3, 3, p. 755-763

    Research output: Contribution to journal › Article

  11. 2006

  12. Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory

    Dulak, M., Kevorkyants, R. & Wesolowski, T. A., 2006, In: Journal of Chemical Physics. 124, 2, p. 024104

    Research output: Contribution to journal › Article

  13. 2005

  14. One-electron equations for embedded electron density and their applications to study electronic structure of atoms and molecules in condensed phase

    Dulak, M., Kevorkiants, R., Tran, F. & Wesolowski, T. A., 2005, In: Chimia. 59, 7-8, p. 488-492

    Research output: Contribution to journal › Article

  15. 2004

  16. Porphyrin Trap its own Terminator Concerted and Stepwise Porphyrin Degradation Mechanism Induced by Heme-Oxygenase vs. Cytochrome P450

    Sharma, P. K., Kevorkiants, R., devisser, S. P., Kumar, D. & Shaik, S., 2004, In: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 43, 9, p. 1129-1132

    Research output: Contribution to journal › Article

  17. 2003

  18. The performance of the semi-empirical AM1 method on small and nanometre-sized N2O clusters

    Haber, T., Kevorkiants, R., Thiel, W. & Suhm, M. A., 2003, In: Physical Chemistry Chemical Physics. 6, 21, p. 4939-4949

    Research output: Contribution to journal › Article

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