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Department of Chemical and Pharmaceutical Engineering |
Research - Publications by Area:
Computational Chemistry
2023
1. Computational Procedure for Analysis of Crystallites in Polycrystalline Solids of Quasilinear Molecules. S. Iliev, S. Tsibranska, I. Kichev, S. Tcholakova, Nikolai Denkov, Anela Ivanova, Molecules 28 (2023) 2327. doi: 10.3390/molecules28052327
2. Computational Assessment of Hexadecane Freezing by Equilibrium Atomistic Molecular Dynamics Simulations. S. Iliev, S. Tsibranska, A. Ivanova, S. Tcholakova, N. Denkov, J. Colloid Interface Sci. 638 (2023) 743–757. doi: https://doi.org/10.1016/j.jcis.2023.01.126
3. Structure of The Hexadecane Rotator Phase: Combination of X-ray Spectra and Molecular Dynamics Simulations.. S. A. Burrows, E. E. Lin, D. Cholakova, S. Richardson, S. K. Smoukov, J. Phys. Chem. B 127 (2023) 7772–7784. doi: 10.1021/acs.jpcb.3c02027
2021
1. Rechargeable Self-Assembled Droplet Microswimmers Driven by Surface Phase Transitions, D. Cholakova, M. Lisicki, S. K. Smoukov, S. Tcholakova, E. Lin, J. Chen, G. De Canio, E. Lauga, N. D. Denkov, Nature Physics 17 (2021) 1050–1055; doi: 10.1038/s41567-021-01291-3. In the press; Swimmers movie; Research talk; Nature Physics September 2021 cover
2. Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics, S. Tsibranska, A. Ivanova, S. Tcholakova, N. Denkov, Molecules 26 (2021) 6856; doi: 10.3390/molecules26226856
2020
1. Revealing the Origin of the Specificity of Calcium and Sodium Cations Binding to Adsorption Monolayers of Two Anionic Surfactants. F. Mustan, A. Ivanova, S. Tcholakova, N. Denkov, J. Phys. Chem. B 124 (2020) 10514–10528. doi: 10.1021/acs.jpcb.0c06649
2019
1. Analytical modeling of micelle growth. 1. Chain-conformation free energy of binary mixed spherical, wormlike and lamellar micelles. K.D. Danov, P.A. Kralchevsky, S.D. Stoyanov, J.L Cook, I.P. Stott. J. Colloid Interface Sci. 547 (2019) 245–255; doi: 10.1016/j.jcis.2019.03.105
2. Analytical modeling of micelle growth. 2. Molecular thermodynamics of mixed aggregates and scission energy in wormlike micelles. K.D. Danov, P.A. Kralchevsky, S.D. Stoyanov, J.L Cook, I.P. Stott, J. Colloid Interface Sci. 551 (2019) 227–241; doi: 10.1016/j.jcis.2019.05.017
3. Shape-Shifting Polyhedral Droplets. P. A. Haas, D. Cholakova, N. Denkov, R. E. Goldstein, S. K. Smoukov, Phys. Rev. Research 1 (2019); doi: 10.1103/PhysRevResearch.1.023017
4. Structure of Dense Adsorption Layers of Escin at the Air−Water Interface Studied by Molecular Dynamics Simulations. S. Tsibranska, A. Ivanova, S. Tcholakova, N. Denkov, Langmuir 35 (2019); doi: 10.1021/acs.langmuir.9b02260
5. Surface Phase Transitions in Foams and Emulsions. N. Denkov, S. Tcholakova, D. Cholakova, Curr. Opin. Colloid Interface Sci. 44 (2019) 32–42; doi: 10.1016/j.cocis.2019.09.005
2017
1. Self-Assembly of Escin Molecules at the Air−Water Interface as Studied by Molecular Dynamics. S. Tsibranska, A. Ivanova, S. Tcholakova, N. Denkov. Langmuir 33 (2017) 8330−8341; doi: 10.1021/acs.langmuir.7b01719
2015
1. Unit Cell Structure of Water‑filled Monoolein in Inverted Hexagonal Mesophase in the Presence of Incorporated Tricaprylin and Entrapped Lysozyme. V. Kolev, A. Ivanova, G. Madjarova, A. Aserin, N. Garti. Eur. Biophys. J. DOI 10.1007/s00249-015-1080-3.
2. Molecular Dynamics Simulation of the Aggregation Patterns in Aqueous Solutions of Bile Salts at Physiological Conditions. F. Mustan, A. Ivanova, G. Madjarova, S. Tcholakova, N. Denkov, J. Phys. Chem. B 119 (2015) 15631–15643.
2014
1. Unit Cell Structure of Water-filled Monoolein into Inverted Hexagonal (HII) Mesophase Modeled by Molecular Dynamics. V. Kolev, A. Ivanova, G. Madjarova, A. Aserin, N. Garti. J. Phys. Chem. B 118 (2014) 5459−5470.
2012
1. Molecular Dynamics Approach to Water Structure of HII Mesophase of Monoolein. V. Kolev, A. Ivanova, G. Madjarova, A. Aserin, N. Garti, J. Chem. Phys. 136 (2012) 074509.