Paul Erhart
Visar 147 publikationer
Defect-assisted reversible phase transition in mono- and few-layer ReS<sub>2</sub>
Dynasor 2: From Simulation to Experiment Through Correlation Functions
Untangling the Raman spectra of cubic and tetragonal BaZrO3
Octahedral Tilt-Driven Phase Transitions in BaZrS<inf>3</inf> Chalcogenide Perovskite
Optical line shapes of color centers in solids from classical autocorrelation functions
Tailoring Hot-Carrier Distributions of Plasmonic Nanostructures through Surface Alloying
Understanding Correlations in BaZrO<inf>3</inf>: Structure and Dynamics on the Nanoscale
Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics
Construction and Sampling of Alloy Cluster Expansions—A Tutorial
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites
Advanced materials provide solutions towards a sustainable world
Direct, Indirect, and Self-Trapped Excitons in Cs<inf>2</inf>AgBiBr<inf>6</inf>
General-purpose machine-learned potential for 16 elemental metals and their alloys
Phonon-Bottleneck Enhanced Exciton Emission in 2D Perovskites
calorine: A Python package for constructing and sampling neuroevolution potential models
GPAW: An open Python package for electronic structure calculations
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures
Electrostatic Boundary Conditions and (Electro)chemical Interface Stability
Phase Transitions in Inorganic Halide Perovskites from Machine-Learned Potentials
The Wulff construction goes low-symmetry
Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study
Strategic Optimization of the Electronic Transport Properties of Pseudo-Ternary Clathrates
Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen
A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd–Au–H
To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
Hydrogen-driven surface segregation in Pd alloys from atomic-scale simulations
Order-Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties
Vitrification of octonary perylene mixtures with ultralow fragility
WulffPack: A Python package for Wulff constructions
Relating atomic energy, radius and electronegativity through compression
Extremely anisotropic van der Waals thermal conductors
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride
Exciton landscape in van der Waals heterostructures
First-Principles Study of Order-Disorder Transitions in Pseudobinary Clathrates
Investigating the Chemical Ordering in Quaternary Clathrate Ba₈AlₓGa₁₆₋ₓGe₃₀
Storing energy with molecular photoisomers
A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications
Local vibrational modes of Si vacancy spin qubits in SiC
Tunable Phases of Moiré Excitons in van der Waals Heterostructures
Non-Bonded Radii of the Atoms Under Compression
Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization
Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation
Computational assessment of the efficacy of halides as shape-directing agents in nanoparticle growth
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals
Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg₂Si₁₋ₓSnₓ Alloys
Impact of strain on the excitonic linewidth in transition metal dichalcogenides
Vibrationally induced color shift tuning of photoluminescence in Ce³⁺-doped garnet phosphors
Interlayer exciton dynamics in van der Waals heterostructures
ICET - A Python Library for Constructing and Sampling Alloy Cluster Expansions
Effect of local chemistry and structure on thermal transport in doped GaAs
Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces
Direct hot-carrier transfer in plasmonic catalysis
Thermal conductivity in intermetallic clathrates: A first-principles perspective
Structurally driven asymmetric miscibility in the phase diagram of W-Ti
Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption
The Hiphive Package for the Extraction of High-Order Force Constants by Machine Learning
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling
Inverted valley polarization in optically excited transition metal dichalcogenides
Liquid Norbornadiene Photoswitches for Solar Energy Storage
Exciton broadening and band renormalization due to Dexter-like intervalley coupling
Electric-field-controlled reversible order-disorder switching of a metal tip surface
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides
Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations
Atomicrex-a general purpose tool for the construction of atomic interaction models
Understanding Chemical Ordering in Intermetallic Clathrates from Atomic Scale Simulations
libvdwxc: a library for exchange-correlation functionals in the vdW-DF family
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size
The role of interstitial binding in radiation induced segregation in W-Re alloys
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO₃
Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage
Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations
Thermal transport in van der Waals solids from first-principles calculations
Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold
Reversible metal-insulator transition of Ar-irradiated LaAlO3/SrTiO3 interfaces
High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells
First-principles study of codoping in lanthanum bromide
A first-principles investigation of interstitial defects in dilute tungsten alloys
Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate
Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids
High-entropy alloys as high-temperature thermoelectric materials
Molecular dynamics simulations of shock-induced plasticity in tantalum
Efficacy of the DFT plus U formalism for modeling hole polarons in perovskite oxides
Intrinsic energy band alignment of functional oxides
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields
Energy Band Alignment between Anatase and Rutile TiO2
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe
Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations
A first-principles study of helium storage in oxides and at oxide-iron interfaces
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Visar 13 forskningsprojekt
FEELMOST – Free Energy Engineering for Liquid Molecular Solar Thermal Storage
Strong-Coupling for Optimal Plasmon-Catalysis
Karbider som vätefällor i stål
Fasbeteende och elektroniska egenskaper hos halogenid-perovskiter från simulering på atomskala
Towards nanoscale reality in plasmonic hot-carrier generation (RealNanoPlasmon)
Analys och modelleringstjänst för tekniska material studerad med neutroner
Modelling Charge and Heat Transport in 2D-materials based Composites (MECHANIC)
Nanolegeringar för plasmoniska tillämpningar
Datorbaserad materialutveckling för transportegenskaper
Atomic Scale Modeling of Concentrated Multi-Component Alloys (ATMODALLOY)
Modellering av koncentrerade flerkomponent-legeringssystem på atomär skala