An All-Atom Theory of Electron Transfer at Nanocrystal/Molecule Interfaces: A Hybrid LCAO/DFT Approach

Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering

(2019) Alexey L. Kaledin et al.   JOURNAL OF CHEMICAL PHYSICS

Electron–Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces

(2018) Aimin Ge et al.   Journal of Physical Chemistry Letters

Quantum Confinement Theory of Auger-Assisted Biexciton Recombination Dynamics in Type-I and Quasi Type-II Quantum Dots

(2018) Alexey L. Kaledin et al.   Journal of Physical Chemistry C

A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles

(2018) Alexey L. Kaledin et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electron–Hole Correlations Govern Auger Recombination in Nanostructures

(2018) John P. Philbin et al.   NANO LETTERS

Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors

(2016) Jianhua Bao et al.   Journal of Physical Chemistry C

Surface-Area-Dependent Electron Transfer Between Isoenergetic 2D Quantum Wells and a Molecular Acceptor

(2016) Benjamin T. Diroll et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Hybrid Quantum Mechanical Approach: Intimate Details of Electron Transfer between Type-I CdSe/ZnS Quantum Dots and an Anthraquinone Molecule

(2015) Alexey L. Kaledin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment

(2015) Run Long et al.   NANO LETTERS

Importance of Excitonic Effect in Charge Separation at Quantum-Dot/Organic Interface: First-Principles Many-Body Calculations

(2014) Donghwa Lee et al.   NANO LETTERS

FEAST As A Subspace Iteration Eigensolver Accelerated By Approximate Spectral Projection

(2014) Ping Tak Peter Tang et al.   SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS

Defects Are Needed for Fast Photo-Induced Electron Transfer from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis

(2013) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Wavefunction engineering in quantum confined semiconductor nanoheterostructures for efficient charge separation and solar energy conversion

(2012) Haiming Zhu et al.   Energy & Environmental Science

Ab Initio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection from a PbSe Quantum Dot into the TiO2Surface

(2011) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Controlling Charge Separation and Recombination Rates in CdSe/ZnS Type I Core−Shell Quantum Dots by Shell Thicknesses

(2010) Haiming Zhu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density-matrix-based algorithm for solving eigenvalue problems

(2009) Eric Polizzi   PHYSICAL REVIEW B

Quantum Dot Solar Cells. Semiconductor Nanocrystals as Light Harvesters

(2008) Prashant V. Kamat   Journal of Physical Chemistry C