Other Projects

• We developed many-body measures of hole-particle distributions, entropy, and entanglement for the electronic structure theory.

A. V. Luzanov, O. V. Prezhdo, “High-order entropy measures and spin-free quantum entanglement for molecular problems”, Special Issue in honor of Peter Pulay, Mol. Phys. 105, 2879 (2007).

A. V. Luzanov, O. V. Prezhdo, “Irreducible charge density matrices for analysis of many-electron wavefunctions”, Int. J. Quant. Chem., Special Issue in honor of John Popple, 102 583 (2005).

• We developed a statistical mechanical theory for the electro-optic response of organic photoactive materials. 

Y. V. Pereverzev, K. N. Gunnerson, O. V. Prezhdo, P. A. Sullivan, Y. Liao, B. C. Olbricht, A. J. P. Akelaitis, A. K.-Y. Jen, L. R. Dalton, “Guest-host cooperativity in organic materials greatly enhances the nonlinear optical response”, J. Phys. Chem. C, 112, 4355 (2008).

Y. V. Pereverzev, O. V. Prezhdo, L. R. Dalton, “Macroscopic order and electro-optic response of dipolar chromophore-polymer materials”, ChemPhysChem, 5 1821 (2004)

• We developed analytic theories of charge transport in disordered media, such as organic semiconductors and quantum dot assemblies. 

A. Y. Saunina, L. B. Huang, V. R. Nikitenko, O. V. Prezhdo, “On Analytical Modeling of Hopping Transport of Charge Carriers and Excitations in Materials with Correlated Disorder”, J. Phys. Chem. Lett., 15, 2601-2605 (2024)

M. D. Khan, V. R. Nikitenko, O. V. Prezhdo, “Analytic Model of Nonequilibrium Charge Transport in Disordered Organic Semiconductors with Combined Energy and Off-Diagonal Disorder”, J. Phys. Chem. C, 125, 20230-20240 (2021)

• We were among first to show that graphene nanopores can be used to determine DNA sequence by electric current, demonstrating two complementary detection mechanisms.

T. Nelson, B. Zhang, O. V. Prezhdo, “Detection of nucleic acids with graphene nanopores: Ab initio characterization of a novel sequencing device”, Nano Lett., 10, 3237 (2010).

• We studied the effect of confinement in liquid-gas phase transition and critical phenomena, and proposed a drug delivery protocol inside carbon nanotubes, combining nanotube optical and hydrophobic properties.

V. V. Chaban, V. V. Prezhdo, O. V. Prezhdo “Confinement of carbon nanotubes drastically alters the boiling and critical behavior of water droplets”, ACS Nano, 6, 2766 (2012).

V. V. Chaban, O. V. Prezhdo “Water boiling inside carbon nanotubes: towards efficient drug release”, ACS Nano, 5, 5647 (2011).

• We studied ion transport in nanoscale materials used as electrodes in batteries and super-capacitors.  

O. N. Kalugin, V. V. Chaban, V. V. Loskutov, O. V. Prezhdo, “Uniform diffusion of acetonitrile inside carbon nanotubes favors supercapacitor performance”, Nano Lett., 8, 2126 (2008).

• We investigated transport and solvation properties of ionic liquids.

V. V. Chaban, E. E. Fileti, O. V. Prezhdo, “Imidazolium ionic liquid mediates black phosphorus exfoliation while preventing phosphorene decomposition”, ACS Nano, 11, 6459-6466 (2017).

V. V. Chaban, O. V. Prezhdo “Ionic and molecular liquids: hand in hand for robust engineering”, J. Phys. Chem. Lett., 4, 1423 (2013)

• We studied solvated electrons, a classic case of a charge in solution, fundamental to (photo-) electrocatalysis, charge transport, solvation and other fields.

P. J. Low, W. B. Chu, Z. G. Nie, M. S. B. Yusof, O. V. Prezhdo, Z. H. Loh, “Observation of a transient intermediate in the ultrafast relaxation dynamics of the excess electron in strong-field-ionized liquid water”, Nature Comm., 13, 7300 (2022)

V. V. Chaban, O. V. Prezhdo, “Electron solvation in liquid ammonia: lithium, sodium, magnesium and calcium as electron sources”, J. Phys. Chem. C, 120, 2500-2506 (2016).

• We developed analytic models of biological catch-bond, a fascinating and counter-intuitive phenomenon in which an attempt to break the bond by force makes the bond stronger. 

O. V. Prezhdo, Y. V. Pereverzev, “Theoretical aspects of the biological catch-bond”, Acc. Chem. Res., 42, 693 (2009)

Y. V. Pereverzev, O. V. Prezhdo, M. Forero, W. E. Thomas, E. V. Sokurenko, “The two-pathway model for the catch-slip transition in biological adhesion”, Biophys. J., 89 1446 (2005).

• We characterized excited states of positronic atoms, opening up a new route to experimental detection of such systems.

S. Bubin, O. V. Prezhdo “Excited states of positronic lithium and beryllium”, Phys. Rev. Lett., 111, 193401 (2013)