1. Prediction of Seebeck coefficient for non-stoichiometric compounds: A machine learning approach. Furmanchuk, Al’ona, Agrawal, Ankit, Saal, James, Doak, Jeff W., Olson, Gregory. B., Choudhary, Alok. Just accepted. J. Comp. Chem. DOI: 10.1002/jcc.25067 (cover article)
  2. Predictive analytics for crystalline materials: Bulk modulus. Al’ona Furmanchuk, Ankit Agrawal and Alok Choudhary. RSC Adv., 2016, 6, 95246-95251. DOI: 10.1039/C6RA19284J
  3. Molecularly Tunable Fluorescent Quantum Defects. Kwon, Hyejin, Furmanchuk, Al’ona, Kim, Mijin, Meany, Brendan, Guo, Yong, Schatz, George, Wang, YuHuang. J. Am. Chem. Soc., 2016, 138, 6878−6885. DOI: 10.1021/jacs.6b03618
  4. Multi-step mechanism of carbonization in templated polyacrylonitrile derived fibers: ReaxFF model uncovers origins of graphite alignment. Saha, Biswajit, Furmanchuk, Al’ona, Dzenis, Yuris, Schatz, George C. CARBON, 2015, 94, 694-704. DOI: 10.1016/j.carbon.2015.07.048
  5. Molecular Level Engineering of Adhesion in Carbon Nanomaterial Interfaces. M. R. Roenbeck, A. Furmanchuk, Z. An, J. T. Paci, X. Wei, S. T. Nguyen, G. C. Schatz, H. D. Espinosa. Nano Let., 2015, 15(7), 4504-4516. DOI: 10.1021/acs.nanolett.5b01011
  6. Shear and friction between carbon nanotubes in bundles and yarns. Paci, Jeffrey T., Furmanchuk, Al’ona, Espinosa, Horacio D., Schatz, George C. Nano Let., 2014, 14(11), 6138-6147. DOI: 10.1021/nl502210r
  7. Inherent carbonaceous impurities on arc-discharge multiwalled carbon nanotubes and their implications for nanoscale interfaces. An, Zhi, Furmanchuk, Al’ona, Ramachandramoorthy, Rajaprakash, Filleter, Tobin, Roenbeck, Michael,Espinosa, Horacio D.,Schatz, George C., Nguyen, SonBinh T. CARBON, 2014, 80, 1-11. DOI:10.1016/j.carbon.2014.07.069
  8. Electron induced single strand break and cyclization: a DFT study on the radiosensitization mechanism of the nucleotide of 8-bromoguanine. Chomicz, Lidia, Furmanchuk, Al’ona, Leszczynski, Jerzy, and Rak, Janusz. Phys. Chem. Chem. Phys., 2014, 12, 6568-6574. DOI: 10.1039/C3CP55411B
  9. In Situ Scanning Electron Microscope Peeling To Quantify Surface Energy between Multiwalled Carbon Nanotubes and Graphene. Roenbeck, Michael R., Wei, Xiaoding, Beese, Allison M., Naraghi, Mohammad, Furmanchuk, Al’ona, Paci, Jeffrey T., Schatz, George C., and Espinosa, Horacio D. ACS Nano, 2013, 8, 124-138, DOI: 10.1021/nn402485n
  10. Mechanical properties of silicon nanowires. Furmanchuk, Al’ona, Isayev, Olexandr, Dinadayalane, Tandabany C., Leszczynska, Danuta, Leszczynski, Jerzy. WILEY Interdisc. Rev.-Comp. Molec. Sci., 2012, 2, 817-828, DOI: 10.1002/wcms.1108
  11. Morphology and Optical Response of Carbon Nanotubes Functionalized by Conjugated Polymers. Furmanchuk, Al’ona, Leszczynski, Jerzy, Tretiak, Sergei, Kilina, Svetlana V. J. Phys. Chem. C, 2012, 116, 6831-6840, DOI: 10.1021/jp211541q
  12. Car-Parrinello Molecular Dynamics Simulations of Tensile Tests on Si < 001 > Nanowires. Furmanchuk, Al’ona, Isayev, Olexandr, Dinadayalane, Tandabany C., Leszczynski, Jerzy. J. Phys. Chem. C, 2011, 115, 12283-12292, DOI: 10.1021/jp201948g
  13. Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration. Furmanchuk, Al’ona, Isayev, Olexandr, Gorb, Leonid, Shishkin, Oleg V., Hovorun, Dmytro M., Leszczynski, Jerzy. Phys. Chem. Chem. Phys., 2011, 13, 4311-4317, DOI: 10.1039/c0cp02177f
  14.  New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics. Furmanchuk, Alona, Shishkin, Oleg V., Isayev, Olexandr, Gorb, Leonid, Leszczynski, Jerzy. Phys. Chem. Chem. Phys., 2010, 12, 9945-9954, DOI: 10.1039/c002934c
  15.  Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach. Furmanchuk, Al’ona, Isayev, Olexandr, Shishkin, Oleg V., Gorb, Leonid, Leszczynski, Jerzy. Phys. Chem. Chem. Phys., 2010, 12, 3363-3375, DOI: 10.1039/b923930h (cover article)
  16. Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes. Isayev, O., Furmanchuk, A., Gorb, L., Leszczynski, J. Chem. Phys. Lett., 2008, 451, 147-152, DOI: 10.1016/j.cplett.2007.11.079
  17. Thio- versus oxo-derivatives of DNA bases: theoretical study on possible mutagenic effect of sulfur atom. Furmanchuk, Al’ona, Leszczynski, Jerzy. J. Sulfur Chem., 2008, 29, 401-B17, DOI: 10.1080/17415990802195607
  18. Electron Correlated Ab Initio Study of Amino Group Flexibility for Improvement of Molecular Mechanics Simulations on Nucleic Acid Conformations and Interactions. Poltev, V. I., Gonzalez, E., Deriabina, A., Martinez, A., Furmanchuk, A., Gorb, L., Leszczynski, J. J. Biol. Phys., 2007, 33, 499-514, DOI: 10.1007/s10867-008-9091-2
  19. Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study. Gerega, Anna, Lapinski, Leszek, Nowak, Maciej J., Furmanchuk, Al’ona, Leszczynski, Jerzy. J. Phys. Chem. A, 2007, 111, 4934-4943, DOI: 10.1021/jp070408j
  20. Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study. Isayev, Olexandr, Furmanchuk, Al’ona, Shishkin, Oleg V., Gorb, Leond, Leszczynski, Jerzy. J. Phys. Chem. B, 2007, 111, 3476-3480, DOI: 10.1021/jp070857j