Paul Erhart

Non-Bonded Radii of the Atoms Under Compression

Understanding Interactions Driving the Template-Directed Self-Assembly of Colloidal Nanoparticles at Surfaces

2020

Defects from phonons: Atomic transport by concerted motion in simple crystalline metals

2020

A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications

2020

Efficient construction of linear models in materials modeling and applications to force constant expansions

2020

Computational assessment of the efficacy of halides as shape-directing agents in nanoparticle growth

2020

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure

2020

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

2020

Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation

Local vibrational modes of Si vacancy spin qubits in SiC

Tunable Phases of Moiré Excitons in van der Waals Heterostructures

Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption

Thermal conductivity in intermetallic clathrates: A first-principles perspective

Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg<inf>2</inf>Si<inf>1- x</inf>Sn<inf>x</inf> Alloys

Structurally driven asymmetric miscibility in the phase diagram of W-Ti

2019

Interlayer exciton dynamics in van der Waals heterostructures

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces

Direct hot-carrier transfer in plasmonic catalysis

New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?

A Record Chromophore Density in High-Entropy Liquids of Two Low-Melting Perylenes: A New Strategy for Liquid Chromophores

ICET - A Python Library for Constructing and Sampling Alloy Cluster Expansions

The Hiphive Package for the Extraction of High-Order Force Constants by Machine Learning

Balancing Scattering Channels: A Panoscopic Approach toward Zero Temperature Coefficient of Resistance Using High-Entropy Alloys

2019

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling

Energy level alignment of Cu(In, Ga)(S, Se)(2) absorber compounds with In2S3, NaIn5S8, and CuIn5S8Cd-free buffer materials

Effect of local chemistry and structure on thermal transport in doped GaAs

Impact of strain on the excitonic linewidth in transition metal dichalcogenides

Solvent effects on the absorption profile, kinetic stability, and photoisomerization process of the norbornadiene-quadricyclanes system

Vibrationally induced color shift tuning of photoluminescence in Ce³⁺-doped garnet phosphors

Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y3-xCexAl5O12: Design Principles for Phosphors Based on 5 d-4 f Transitions

Exciton broadening and band renormalization due to Dexter-like intervalley coupling

Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times

Norbornadiene-Based Photoswitches with Exceptional Combination of Solar Spectrum Match and Long-Term Energy Storage

Liquid Norbornadiene Photoswitches for Solar Energy Storage

2018

Electric-field-controlled reversible order-disorder switching of a metal tip surface

2018

Inverted valley polarization in optically excited transition metal dichalcogenides

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic-Scale Simulations: The Competition between Bulk, Surface, and Strain

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides

2017

Mechanism of nucleation and incipient growth of Re clusters in irradiated W-Re alloys from kinetic Monte Carlo simulations

libvdwxc: a library for exchange-correlation functionals in the vdW-DF family

2017

Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals

Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size

Understanding Chemical Ordering in Intermetallic Clathrates from Atomic Scale Simulations

Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations

2017

Loss channels in triplet-triplet annihilation photon upconversion: importance of annihilator singlet and triplet surface shapes

Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

Atomicrex-a general purpose tool for the construction of atomic interaction models

2016

The role of interstitial binding in radiation induced segregation in W-Re alloys

2016

Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO3

2016

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI2: a key to high-performance scintillation

Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations

2016

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage

2016

Thermal transport in van der Waals solids from first-principles calculations

Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties

2016

Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold

2015

First-principles study of codoping in lanthanum bromide

2015

High-entropy alloys as high-temperature thermoelectric materials

A first-principles investigation of interstitial defects in dilute tungsten alloys

2015

Reversible metal-insulator transition of Ar-irradiated LaAlO3/SrTiO3 interfaces

2015

High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells

2015

Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate

2015

Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators

Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study

Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids

2014

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations

2014

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields

Atomistic simulation of tantalum nanoindentation: Effects of indenter diameter, penetration velocity, and interatomic potentials on defect mechanisms and evolution

Molecular dynamics simulations of shock-induced plasticity in tantalum

Additional Article Notification: Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups

2014

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI2 from many-body perturbation theory

Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups

Intrinsic energy band alignment of functional oxides

2014

Efficacy of the DFT plus U formalism for modeling hole polarons in perovskite oxides

2013

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys

2013

Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations

Energy Band Alignment between Anatase and Rutile TiO2

2013

Thermodynamic and mechanical properties of copper precipitates in alpha-iron from atomistic simulations

2013

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe

2012

Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations

2012

A first-principles study of helium storage in oxides and at oxide-iron interfaces

2012

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys

Potential barrier at the ferroelectric grain boundary due to asymmetric screening of depolarization fields

2012

Calculation of excess free energies of precipitates via direct thermodynamic integration across phase boundaries