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List of works by Oleg Prezhdo

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The two-pathway model for the catch-slip transition in biological adhesion

scientific article
Theoretical studies of photoinduced electron transfer in dye-sensitized TiO2.

scientific article published on January 2007
Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamics

scientific article published on 10 October 2005
Detection of nucleic acids with graphene nanopores: ab initio characterization of a novel sequencing device

scientific article published on September 2010
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

scientific article published on April 29, 2013
Electronic structure and spectra of catechol and alizarin in the gas phase and attached to titanium

scientific article published in January 2005
Decoherence-induced surface hopping

scientific article published on December 14, 2012
Breaking the phonon bottleneck in PbSe and CdSe quantum dots: time-domain density functional theory of charge carrier relaxation

scientific article
Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection across the alizarin-TiO2 interface

scientific article published in June 2005
Theoretical aspects of the biological catch bond

scientific article published on June 2009
Unravelling the Effects of Grain Boundary and Chemical Doping on Electron-Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation

scientific article published in March 2016
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

scientific article published on October 31, 2013
Water Boiling Inside Carbon Nanotubes: Toward Efficient Drug Release

scientific article published on June 13, 2011
Photo-induced charge separation across the graphene-TiO2 interface is faster than energy losses: a time-domain ab initio analysis

scientific article published on 21 August 2012
Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

scientific article published on 08 April 2015
Ultrafast carrier thermalization and cooling dynamics in few-layer MoS2.

scientific article
Distinctive features of the biological catch bond in the jump-ramp force regime predicted by the two-pathway model

scientific article published on 19 July 2005
Heat-driven release of a drug molecule from carbon nanotubes: a molecular dynamics study

scientific article published on October 2010
Recent Progress in Surface Hopping: 2011-2015.

scientific article published on 12 May 2016
Auger-assisted electron transfer from photoexcited semiconductor quantum dots

scientific article published on 11 February 2014
Force-induced deformations and stability of biological bonds

scientific article published on 30 May 2006
Ionic and Molecular Liquids: Working Together for Robust Engineering

scientific article published on April 15, 2013
Nonadiabatic Ensemble Simulations of cis-Stilbene and cis-Azobenzene Photoisomerization

scientific article published on January 14, 2014
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

scientific article published on January 21, 2014
Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics

scientific article published on 23 June 2014
Mixed quantum-classical dynamics for charge transport in organics

scientific article published on May 21, 2015
Colloidal semiconductor quantum dots with tunable surface composition

scientific article published on 27 August 2012
Nanoscale Carbon Greatly Enhances Mobility of a Highly Viscous Ionic Liquid

scientific article published on August 14, 2014
Ultrafast vibrationally-induced dephasing of electronic excitations in PbSe quantum dots

scientific article published in October 2006
Ab initio study of vibrational dephasing of electronic excitations in semiconducting carbon nanotubes

scientific article published on 19 October 2007
Maximizing Singlet Fission by Intermolecular Packing

scientific article published on 17 September 2014
Photoinduced dynamics in semiconductor quantum dots: insights from time-domain ab initio studies

scientific article published on December 2009
Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping

scientific article published on January 14, 2011
Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces

scientific article published on 22 January 2015
Allosteric role of the large-scale domain opening in biological catch-binding

scientific article published on 18 May 2009
Nonadiabatic dynamics of positive charge during photocatalytic water splitting on GaN(10-10) surface: charge localization governs splitting efficiency

scientific article
Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width

scientific article published on September 17, 2012
Time-domain ab initio study of charge relaxation and recombination in dye-sensitized TiO2

scientific article published on 19 June 2007
Instantaneous Generation of Charge-Separated State on TiO2 Surface Sensitized with Plasmonic Nanoparticles

scientific article published on March 10, 2014
Microscopic structure and dynamics of LiBF4 solutions in cyclic and linear carbonates

scientific article published on November 16, 2011
Atomistic simulation combined with analytic theory to study the response of the P-selectin/PSGL-1 complex to an external force

scientific article published in February 2009
Ab Initio Time-Domain Study of Phonon-Assisted Relaxation of Charge Carriers in a PbSe Quantum Dot

Quantum Coherence Facilitates Efficient Charge Separation at a MoS2/MoSe2 van der Waals Junction.

scientific article published on 18 February 2016
Nitrogen–Nitrogen Bonds Undermine Stability of N-Doped Graphene

scientific article published on September 16, 2015
Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics.

scientific article published in May 2014
Optoelectronic Properties of Semiconductor Quantum Dot Solids for Photovoltaic Applications.

scientific article
Scanning tunneling microscopy of DNA-wrapped carbon nanotubes

scientific article published on 01 January 2009
What Makes the Photocatalytic CO2 Reduction on N-Doped Ta2O5 Efficient: Insights from Nonadiabatic Molecular Dynamics

scientific article published on August 26, 2015
A new force field model of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and acetonitrile mixtures

scientific article published on 04 October 2011
Dissociation of biological catch-bond by periodic perturbation

scientific article

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