| Applications of time dependent and time independent density functional theory to the first π to π* transition in cyanine dyes H Zhekova, M Krykunov, J Autschbach, T Ziegler Journal of Chemical Theory and Computation 10 (8), 3299-3307, 2014 | 82 | 2014 |
| Introduction of a new theory for the calculation of magnetic coupling based on spin–flip constricted variational density functional theory. Application to trinuclear copper … H Zhekova, M Seth, T Ziegler Journal of Chemical Theory and Computation 7 (6), 1858-1866, 2011 | 52 | 2011 |
| Magnetic circular dichroism of phthalocyanine (M= Mg, Zn) and tetraazaporphyrin (M= Mg, Zn, Ni) metal complexes. A computational study based on time-dependent density … GA Peralta, M Seth, H Zhekova, T Ziegler Inorganic chemistry 47 (10), 4185-4198, 2008 | 49 | 2008 |
| Selective ion binding and transport by membrane proteins–A computational perspective HR Zhekova, V Ngo, MC da Silva, D Salahub, S Noskov Coordination Chemistry Reviews 345, 108-136, 2017 | 40 | 2017 |
| Evidence for generation of delocalized polarons in conducting polyaniline: a Raman scattering spectroscopy approach N Gospodinova, S Dorey, A Ivanova, H Zhekova, A Tadjer International Journal of Polymer Analysis and Characterization 12 (3), 251-271, 2007 | 32 | 2007 |
| Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory HR Zhekova, M Seth, T Ziegler The Journal of chemical physics 135 (18), 2011 | 29 | 2011 |
| A perspective on the relative merits of time‐dependent and time‐independent density functional theory in studies of the electron spectra due to transition metal complexes. An … HR Zhekova, M Seth, T Ziegler International Journal of Quantum Chemistry 114 (15), 1019-1029, 2014 | 28 | 2014 |
| Theoretical study of the structure and electronic spectra of fully protonated emeraldine oligomers H Zhekova, A Tadjer, A Ivanova, J Petrova, N Gospodinova International Journal of Quantum Chemistry 107 (8), 1688-1706, 2007 | 28 | 2007 |
| Cryo-EM structure of the sodium-driven chloride/bicarbonate exchanger NDCBE W Wang, K Tsirulnikov, HR Zhekova, G Kayık, HM Khan, R Azimov, ... Nature communications 12 (1), 5690, 2021 | 26 | 2021 |
| Characterization of the Cation Binding Sites in the NCKX2 Na+/Ca2+-K+ Exchanger H Zhekova, C Zhao, PPM Schnetkamp, SY Noskov Biochemistry 55 (46), 6445-6455, 2016 | 25 | 2016 |
| Calculation of exchange coupling constants in triply-bridged dinuclear cu (ii) compounds based on spin-flip constricted variational density functional theory I Seidu, HR Zhekova, M Seth, T Ziegler The Journal of Physical Chemistry A 116 (9), 2268-2277, 2012 | 25 | 2012 |
| Identification of multiple substrate binding sites in SLC4 transporters in the outward-facing conformation: Insights into the transport mechanism HR Zhekova, A Pushkin, G Kayık, L Kao, R Azimov, N Abuladze, D Kurtz, ... Journal of Biological Chemistry 296, 2021 | 19 | 2021 |
| SLC4A11 function: evidence for H+(OH−) and NH3-H+ transport L Kao, R Azimov, XM Shao, N Abuladze, D Newman, H Zhekova, ... American Journal of Physiology-Cell Physiology 318 (2), C392-C405, 2020 | 17 | 2020 |
| Two-dimensional potentials of mean force of Nile red in intact and damaged model bilayers. Application to calculations of fluorescence spectra G Singh, AC Chamberlin, HR Zhekova, SY Noskov, DP Tieleman Journal of Chemical Theory and Computation 12 (1), 364-371, 2016 | 16 | 2016 |
| A magnetic and electronic circular dichroism study of azurin, plastocyanin, cucumber basic protein, and nitrite reductase based on time-dependent density functional theory … HR Zhekova, M Seth, T Ziegler The Journal of Physical Chemistry A 114 (21), 6308-6321, 2010 | 13 | 2010 |
| Inter-species variation in monovalent anion substrate selectivity and inhibitor sensitivity in the sodium iodide symporter (NIS) SC Concilio, HR Zhekova, SY Noskov, SJ Russell PloS one 15 (2), e0229085, 2020 | 11 | 2020 |
| CryoEM structures of anion exchanger 1 capture multiple states of inward-and outward-facing conformations HR Zhekova, J Jiang, W Wang, K Tsirulnikov, G Kayık, HM Khan, ... Communications Biology 5 (1), 1372, 2022 | 10 | 2022 |
| Mapping of ion and substrate binding sites in human sodium iodide symporter (hNIS) HR Zhekova, T Sakuma, R Johnson, SC Concilio, PJ Lech, I Zdravkovic, ... Journal of chemical information and modeling 60 (3), 1652-1665, 2020 | 8 | 2020 |
| Density functional theory studies on the structure and electron distribution in the peroxide intermediate of the catalytic cycle of multicopper oxidases H Zhekova, M Seth, T Ziegler Canadian Journal of Chemistry 91 (9), 847-858, 2013 | 4 | 2013 |
| Concilio SC, Lech PJ, Zdravkovic I, Damergi M, Suksanpaisan L, Peng KW, Russell SJ, Noskov S 2020 Mapping of ion and substrate binding sites in human sodium iodide symporter (hNIS) HR Zhekova, T Sakuma, R Johnson J Chem Inf Model 60 (3), 1652-1665, 0 | 4 | |
