Paul Erhart
Showing 156 publications
rhodent: A python package for analyzing real-time TDDFT response
Diverse Polymorphism in Ruddlesden-Popper Chalcogenides
Dynasor 2: From simulation to experiment through correlation functions
Defect-assisted reversible phase transition in mono- and few-layer ReS<sub>2</sub>
Optical line shapes of color centers in solids from classical autocorrelation functions
Octahedral Tilt-Driven Phase Transitions in BaZrS<inf>3</inf> Chalcogenide Perovskite
MUMOTT: A Python package for the analysis of multi-modal tensor tomography data
Ultrafast thermodynamics in SrTiO3: Beyond perturbation
Revealing the Low-Temperature Phase of FAPbI3 Using a Machine-Learned Potential
Predicting neutron experiments from first principles: a workflow powered by machine learning
Probing Glass Formation in Perylene Derivatives via Atomic-Scale Simulations and Bayesian Regression
Untangling the Raman spectra of cubic and tetragonal BaZrO3
Understanding Correlations in BaZrO<inf>3</inf>: Structure and Dynamics on the Nanoscale
GPAW: An open Python package for electronic structure calculations
Advanced materials provide solutions towards a sustainable world
Direct, Indirect, and Self-Trapped Excitons in Cs<inf>2</inf>AgBiBr<inf>6</inf>
Tailoring Hot-Carrier Distributions of Plasmonic Nanostructures through Surface Alloying
Phonon-Bottleneck Enhanced Exciton Emission in 2D Perovskites
calorine: A Python package for constructing and sampling neuroevolution potential models
General-purpose machine-learned potential for 16 elemental metals and their alloys
Construction and Sampling of Alloy Cluster Expansions—A Tutorial
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites
Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures
The Wulff construction goes low-symmetry
Phase Transitions in Inorganic Halide Perovskites from Machine-Learned Potentials
Electrostatic Boundary Conditions and (Electro)chemical Interface Stability
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations
Strategic Optimization of the Electronic Transport Properties of Pseudo-Ternary Clathrates
Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study
Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen
Investigating the Chemical Ordering in Quaternary Clathrate Ba₈AlₓGa₁₆₋ₓGe₃₀
Storing energy with molecular photoisomers
Exciton landscape in van der Waals heterostructures
First-Principles Study of Order-Disorder Transitions in Pseudobinary Clathrates
Relating atomic energy, radius and electronegativity through compression
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
Extremely anisotropic van der Waals thermal conductors
Vitrification of octonary perylene mixtures with ultralow fragility
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride
WulffPack: A Python package for Wulff constructions
Hydrogen-driven surface segregation in Pd alloys from atomic-scale simulations
Order-Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties
Non-Bonded Radii of the Atoms Under Compression
Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure
Tunable Phases of Moiré Excitons in van der Waals Heterostructures
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals
Local vibrational modes of Si vacancy spin qubits in SiC
A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications
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
Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg₂Si₁₋ₓSnₓ Alloys
Structurally driven asymmetric miscibility in the phase diagram of W-Ti
Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption
Interlayer exciton dynamics in van der Waals heterostructures
Effect of local chemistry and structure on thermal transport in doped GaAs
Vibrationally induced color shift tuning of photoluminescence in Ce³⁺-doped garnet phosphors
Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces
Thermal conductivity in intermetallic clathrates: A first-principles perspective
Direct hot-carrier transfer in plasmonic catalysis
ICET - A Python Library for Constructing and Sampling Alloy Cluster Expansions
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling
The Hiphive Package for the Extraction of High-Order Force Constants by Machine Learning
Impact of strain on the excitonic linewidth in transition metal dichalcogenides
Exciton broadening and band renormalization due to Dexter-like intervalley coupling
Electric-field-controlled reversible order-disorder switching of a metal tip surface
Liquid Norbornadiene Photoswitches for Solar Energy Storage
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides
Inverted valley polarization in optically excited transition metal dichalcogenides
Understanding Chemical Ordering in Intermetallic Clathrates from Atomic Scale Simulations
libvdwxc: a library for exchange-correlation functionals in the vdW-DF family
Atomicrex-a general purpose tool for the construction of atomic interaction models
Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size
Thermal transport in van der Waals solids from first-principles calculations
Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO₃
Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations
The role of interstitial binding in radiation induced segregation in W-Re alloys
Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage
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
High-entropy alloys as high-temperature thermoelectric materials
High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells
First-principles study of codoping in lanthanum bromide
Reversible metal-insulator transition of Ar-irradiated LaAlO3/SrTiO3 interfaces
Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids
Molecular dynamics simulations of shock-induced plasticity in tantalum
Efficacy of the DFT plus U formalism for modeling hole polarons in perovskite oxides
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields
Intrinsic energy band alignment of functional oxides
Energy Band Alignment between Anatase and Rutile TiO2
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations
Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
A first-principles study of helium storage in oxides and at oxide-iron interfaces
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Showing 14 research projects
From Atoms to Devices: Understanding Interfaces Phenomena for Better Perovskite Optoelectronics
Strong-Coupling for Optimal Plasmon-Catalysis
Hydrogen trapping by carbides in steel
Phase behavior and electronic properties of mixed halide perovskites from atomic scale simulations
Towards nanoscale reality in plasmonic hot-carrier generation (RealNanoPlasmon)
Analysis and Modelling Service for Engineering Materials Studied with Neutrons
Modelling Charge and Heat Transport in 2D-materials based Composites (MECHANIC)
Nanolegeringar för plasmoniska tillämpningar
Computational Materials Design Of Transport Properties
Molecular Solar Thermal Systems
Atomic Scale Modeling of Concentrated Multi-Component Alloys (ATMODALLOY)
Atomic Scale Modeling of Concentrated Multi-Component Alloys