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List of works by Oleg V Prezhdo

A new model of chemical bonding in ionic melts ⬇️

scientific article published on April 28, 2012

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

Ab initio quantum dynamics of charge carriers in graphitic carbon nitride nanosheets

scientific article published on 01 August 2020

Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials

scientific article published on 12 November 2020

Anharmonicity Extends Carrier Lifetimes in Lead Halide Perovskites at Elevated Temperatures

scientific article published on 03 October 2019

Atomic fluctuations in electronic materials revealed by dephasing

scientific article published on 14 May 2020

Atomistic Analysis of Room Temperature Quantum Coherence in Two-Dimensional CdSe Nanostructures.

scientific article published on 24 February 2017

CO2 Photoreduction on Metal Oxide Surface Is Driven by Transient Capture of Hot Electrons: Ab Initio Quantum Dynamics Simulation

scientific article published on 30 January 2020

Catalytic Chemistry Predicted by a Charge Polarization Descriptor: Synergistic O2 Activation and CO Oxidation by Au-Cu Bimetallic Clusters on TiO2(101)

scientific article published on 19 February 2019

Coexistence of Different Charge-Transfer Mechanisms in the Hot-Carrier Dynamics of Hybrid Plasmonic Nanomaterials

scientific article published on 22 April 2019

Control of Charge Carrier Dynamics in Plasmonic Au Films by TiOx Substrate Stoichiometry

scientific article published on 06 February 2020

Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics.

scientific article

Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy

scientific article published on 06 November 2018

Conversion of He(2 S) to He( aΣ ) in Liquid Helium

scientific article published on 04 October 2018

Core-dependent properties of copper nanoclusters: valence-pure nanoclusters as NIR TADF emitters and mixed-valence ones as semiconductors

scientific article published on 07 September 2019

Correction for Rapid Decoherence Suppresses Charge Recombination in Multilayer 2D Halide Perovskites: Time-Domain Ab Initio Analysis

scientific article published on 13 April 2018

Correction to "Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface".

scientific article published on 14 July 2017

Decoherence-induced surface hopping ⬇️

scientific article published on December 14, 2012

Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors.

scientific article published on 2 February 2018

Donor-Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding.

scientific article published on 26 January 2017

Edge Influence on Charge Carrier Localization and Lifetime in CH3NH3PbBr3 Perovskite: Ab Initio Quantum Dynamics Simulation

scientific article published on 13 October 2020

Editorial: 2017 in Perspective

scientific article published in January 2018

Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation.

scientific article

Ehrenfest and classical path dynamics with decoherence and detailed balance

scientific article published on 01 May 2019

Electron-Phonon Scattering Is Much Weaker in Carbon Nanotubes than in Graphene Nanoribbons

scientific article published on 07 November 2019

Enhanced Activity of C2N-Supported Single Co Atom Catalyst by Single Atom Promoter

scientific article published on 01 November 2019

Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder

scientific article published on 17 September 2019

Exciton Multiplication from First Principles ⬇️

scientific article published on March 4, 2013

Extremely Long Nonradiative Relaxation of Photoexcited Graphane Is Greatly Accelerated by Oxidation: Time-Domain Ab Initio Study ⬇️

scientific article published on February 20, 2013

Ferroelectric Alignment of Organic Cations Inhibits Nonradiative Electron-Hole Recombination in Hybrid Perovskites: Ab Initio Nonadiabatic Molecular Dynamics

scientific article published in February 2017

Formulation of quantized Hamiltonian dynamics in terms of natural variables ⬇️

scientific article published on December 14, 2012

Halide Composition Controls Electron-Hole Recombination in Cesium-Lead Halide Perovskite Quantum Dots: A Time Domain Ab Initio Study

scientific article published on 30 March 2018

Imidazolium Ionic Liquid Mediates Black Phosphorus Exfoliation while Preventing Phosphorene Decomposition

scientific article published on 30 May 2017

Improved description of hematite surfaces by the SCAN functional

scientific article published on 01 January 2020

Influence of Defects on Excited-State Dynamics in Lead Halide Perovskites: Time-Domain ab Initio Studies

scientific article published on 25 June 2019

Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis

scientific article published on 06 July 2018

Influence of tungsten doping on nonradiative electron-hole recombination in monolayer MoSe2 with Se vacancies

scientific article published on 01 October 2020

Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CH3NH3PbBr3 Perovskite: Time-Domain Ab Initio Analysis

scientific article

Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Artificial Neural Networks

scientific article published in 2021

Interpolating Nonadiabatic Molecular Dynamics Hamiltonian with Inverse Fast Fourier Transform

scientific article published in 2022

JPCL: A Dynamic Journal with a Global Reach

scientific article published on 01 January 2019

Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics

scientific article published on 16 August 2019

Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab Initio Analysis.

scientific article published on 20 February 2018

Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning

scientific article published on 03 August 2020

Microscopic structure and dynamics of LiBF4 solutions in cyclic and linear carbonates

scientific article published on November 16, 2011

Microwave reduction of graphene oxide rationalized by reactive molecular dynamics.

scientific article published on 8 March 2017

Modeling Auger Processes with Nonadiabatic Molecular Dynamics

scientific article published on 15 December 2020

Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain Ab Initio Analysis

scientific article published on 22 February 2019

Net Unidirectional Fluid Transport in Locally Heated Nanochannel by Thermo-osmosis

scientific article published on 24 November 2020

Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system

scientific article published on 01 May 2019

Optoelectronic Properties of Semiconductor Quantum Dot Solids for Photovoltaic Applications.

scientific article

Overcoming excitonic bottleneck in organic solar cells: electronic structure and spectra of novel semiconducting donor–acceptor block copolymers ⬇️

scientific article published on 01 April 2011

Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis

scientific article published on 01 February 2020

Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface.

scientific article

Phonon-Suppressed Auger Scattering of Charge Carriers in Defective Two-Dimensional Transition Metal Dichalcogenides

scientific article published on 23 August 2019

Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software

scientific article published on 13 July 2018

Point Defects in Two-Dimensional Ruddlesden–Popper Perovskites Explored with Ab Initio Calculations

scientific article published in 2022

Point Defects in Two-Dimensional γ-Phosphorus Carbide

scientific article published on 31 December 2020

Quantized Hamilton dynamics describes quantum discrete breathers in a simple way ⬇️

scientific article published on August 29, 2011

Quantum dynamics origin of high photocatalytic activity of mixed-phase anatase/rutile TiO2

scientific article published on 01 July 2020

Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis

scientific article published on 15 March 2018

Real-Time Atomistic Dynamics of Energy Flow in an STM Setup: Revealing the Mechanism of Current-Induced Molecular Emission

scientific article published on 18 June 2018

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

Regulation of Catch Binding by Allosteric Transitions ⬇️

scientific article published on September 16, 2010

Signatures of discrete breathers in coherent state quantum dynamics ⬇️

scientific article published on February 7, 2013

Soft Lattice and Defect Covalency Rationalize Tolerance of β-CsPbI3 Perovskite Solar Cells to Native Defects

scientific article published on 19 February 2020

Strain Controls Charge Carrier Lifetimes in Monolayer WSe2: Ab Initio Time Domain Analysis

scientific article published on 03 December 2019

Strong Influence of Oxygen Vacancy Location on Charge Carrier Losses in Reduced TiO2 Nanoparticles

scientific article published on 10 May 2019

Strong Influence of Ti Adhesion Layer on Electron-Phonon Relaxation in Thin Gold Films: Ab Initio Nonadiabatic Molecular Dynamics.

scientific article published on 14 November 2017

Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis.

scientific article published on 27 November 2017

Superatom Molecular Orbital as an Interfacial Charge Separation State

scientific article published on 13 June 2018

Superoxide/Peroxide Chemistry Extends Charge Carriers' Lifetime but Undermines Chemical Stability of CH3NH3PbI3 Exposed to Oxygen: Time-Domain ab Initio Analysis

scientific article published on 27 March 2019

Suppression of Electron-Hole Recombination by Intrinsic Defects in 2D Monoelemental Material

scientific article published on 01 October 2019

Symmetry Breaking at MAPbI3 Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain ab Initio Analysis

scientific article published on 25 March 2019

Synergy between Ion Migration and Charge Carrier Recombination in Metal-Halide Perovskites

scientific article published on 30 January 2020

The JPC Periodic Table

scientific article published on 01 July 2019

The JPC Periodic Table

article by George C. Schatz et al published 1 July 2019 in Journal of Physical Chemistry A

The JPC Periodic Table

scientific article published on 18 July 2019

The JPC Periodic Table

The role of surface defects in multi-exciton generation of lead selenide and silicon semiconductor quantum dots ⬇️

scientific article published on February 14, 2012

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces ⬇️

scientific article published on April 29, 2013

Thin Ti adhesion layer breaks bottleneck to hot hole relaxation in Au films

scientific article published on 01 May 2019

Time-Domain ab Initio Modeling of Electron-Phonon Relaxation in High-Temperature Cuprate Superconductors.

scientific article published on 16 December 2016

Triplet Excitons in Small Helium Clusters

scientific article published on 10 July 2019

Tunable Hydrogen Doping of Metal Oxide Semiconductors with Acid-Metal Treatment at Ambient Conditions

scientific article published on 24 February 2020

Two-Dimensional Linear Dichroism Spectroscopy for Identifying Protein Orientation and Secondary Structure Composition.

scientific article published on 15 February 2017

Ultrafast Dynamics of Photon-Generated Holes at a CH3OH/TiO2 Rutile Interface.

scientific article published on 22 September 2016

Water Boiling Inside Carbon Nanotubes: Toward Efficient Drug Release ⬇️

scientific article published on June 13, 2011

Weak Distance Dependence of Hot-Electron-Transfer Rates at the Interface between Monolayer MoS<sub>2</sub> and Gold

scientific article published on 21 December 2020

Weak Donor-Acceptor Interaction and Interface Polarization Define Photoexcitation Dynamics in the MoS2/TiO2 Composite: Time-Domain Ab Initio Simulation.

scientific article published on 6 June 2017

Why Chemical Vapor Deposition Grown MoS2 Samples Outperform Physical Vapor Deposition Samples: Time-Domain ab Initio Analysis

scientific article published on 23 May 2018

Why Silicon Doping Accelerates Electron Polaron Diffusion in Hematite

scientific article published on 16 December 2019

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