T. Frauenheim

Carrier Relaxation and Multiplication in Bi Doped Graphene.
20232 citationsauthor #14
Ferroelectric antiferromagnetic quantum anomalous Hall insulator in two-dimensional van der Waals materials
20234 citationsauthor #3
Data-Driven Pursuit of Electrochemically Stable 2D Materials with Basal Plane Activity toward Oxygen Electrocatalysis
202320 citationsauthor #5
Ultrafast nonadiabatic electron dynamics in photoexcited C60: A comparative study among DFT exchange-correlation functionals
20230 citationsauthor #4
Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN3 from ab initio Lattice Dynamics
202334 citationsauthor #7
Hybrid functionals for periodic systems in the density functional tight-binding method
20233 citationsauthor #4
Ultrafast Laser Control of Antiferromagnetic-Ferrimagnetic Switching in Two-Dimensional Ferromagnetic Semiconductor Heterostructures.
202326 citationsauthor #6
Photoinduced Dynamics at the Water/TiO_{2}(101) Interface.
20232 citationsauthor #13
Insight into the Molecular Mechanism for Enhanced Longevity of Supramolecular Vesicular Photocatalysts.
202313 citationsauthor #9
Photoresponse of Solution-Synthesized Graphene Nanoribbon Heterojunctions on Diamond Indicating Phototunable Photodiode Polarity.
20236 citationsauthor #14
TBMaLT, a flexible toolkit for combining tight-binding and machine learning.
202331 citationsauthor #9
Valley physics and anomalous valley Hall effect in single-layer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>h</mml:mi><mml:mtext>−</mml:mtext><mml:mi>M</mml:mi><mml:mi mathvariant="normal">N</mml:mi><mml:mi>X</mml:mi></mml:mrow></mml:math> ( <mml:math xmlns:mml="http
20235 citationsauthor #4
Photoinduced Dynamics at the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>Water</mml:mtext><mml:mo>/</mml:mo><mml:msub><mml:mrow><mml:mi>TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml
20233 citationsauthor #13
Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States.
202316 citationsauthor #5
Size of electron polarons in anatase <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> and their role in photocatalysis
20233 citationsauthor #4
Control of Hot Carrier Cooling in Lead Halide Perovskites by Point Defects.
202248 citationsauthor #3
Obtaining Electronic Properties of Molecules through Combining Density Functional Tight Binding with Machine Learning.
202218 citationsauthor #5
First-Principles Study of Honeycomb Borophene on the Mo2C Substrate
20225 citationsauthor #3
Charge Delocalization and Vibronic Couplings in Quadrupolar Squaraine Dyes.
202220 citationsauthor #13
Role of External Stimuli in Engineering Magnetic Phases and Real-Time Spin Dynamics of Co/Mn Oxides.
20223 citationsauthor #3
Dynamical evolution of the Schottky barrier as a determinant contribution to electron-hole pair stabilization and photocatalysis of plasmon-induced hot carriers.
202212 citationsauthor #6
Carrier Multiplication in Transition Metal Dichalcogenides Beyond Threshold Limit
20228 citationsauthor #2
Significant Increase of Electron Thermal Conductivity in Dirac Semimetal Beryllonitrene by Doping Beyond Van Hove Singularity
202225 citationsauthor #6
Multitemperature Modeling of Thermal Transport across a Au–GaN Interface from Ab Initio Calculations
20224 citationsauthor #5
Light-Controlled Ultrafast Magnetic State Transition in Antiferromagnetic-Ferromagnetic van der Waals Heterostructures.
202215 citationsauthor #3
Four-phonon and electron-phonon scattering effects on thermal properties in two-dimensional 2H-TaS2.
20226 citationsauthor #6
Transverse electronic transport through nucleobase-pairs of a DNA wire
20223 citationsauthor #3
Predictive Theoretical Model for the Selective Electroreduction of Nitrate to Ammonia.
202236 citationsauthor #8
Plasmon-Enhanced Exciton Delocalization in Squaraine-Type Molecular Aggregates.
202225 citationsauthor #8
Density functional tight binding approach utilized to study X-ray-induced transitions in solid materials
202216 citationsauthor #5
Molecular dynamics study of plasmon-mediated chemical transformations
20226 citationsauthor #4
Plasmonic Resonant Intercluster Coulombic Decay.
20222 citationsauthor #5
Density Functional‐Based Tight‐Binding Simulations of Pristine and Aluminum‐Modified Silica
20222 citationsauthor #5
Anisotropic Phononic and Electronic Thermal Transport in BeN4.
20226 citationsauthor #6
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
2022123 citationsauthor #20
Fortnet, a software package for training Behler-Parrinello neural networks
20226 citationsauthor #5
Anomalously Isotropic Electron Transport and Weak Electron-Phonon Interactions in Hexagonal Noble Metals.
20227 citationsauthor #5
Heterogeneous‐Interface‐Enhanced Adsorption of Organic and Hydroxyl for Biomass Electrooxidation
2022332 citationsauthor #10
Effect of Orientational Isomerism in Neutral Water Hexamers on Their Thermodynamic Properties and Concentrations in the Gas Phase
20222 citationsauthor #5
First-Principles Nonequilibrium Green's Function Approach to Energy Conversion in Nanoscale Optoelectronics.
20223 citationsauthor #6
Stability of Subnanometer MoS Wires under a Realistic Environment.
20221 citationsauthor #5
Koopman's compliant screened exchange exchange potential with correct asymptomatic behavior for semiconductors
20220 citationsauthor #3
Fundamental Limit of Selectivity in Photocatalytic Denitrification over Titania.
20222 citationsauthor #4
Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method.
202210 citationsauthor #4
Control of Polaronic Behavior and Carrier Lifetimes via Metal and Anion Alloying in Chalcogenide Perovskites.
202214 citationsauthor #6
Ultrahigh Electron Thermal Conductivity in T‐Graphene, Biphenylene, and Net‐Graphene
202261 citationsauthor #5
Tunable Surface Chemistry in Heterogeneous Bilayer Single‐Atom Catalysts for Electrocatalytic NOx Reduction to Ammonia
202254 citationsauthor #5
Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)].
20224 citationsauthor #40
Group three nitride clusters as promising components for nanoelectronics
20228 citationsauthor #4
Enabling deep conversion reactions by weakening molybdenum-oxygen bonds through K+ pre-intercalation
20220 citationsauthor #8
Ultrafast Light-Induced Ferromagnetic State in Transition Metal Dichalcogenides Monolayers.
202222 citationsauthor #4
Ultrafast optically induced magnetic state transition in 2D antiferromagnets
20220 citationsauthor #3
Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics.
20229 citationsauthor #3
Intrinsic Ferroelectric Quantum Spin Hall Insulator in Monolayer Na3Bi with Surface Trimerization.
20222 citationsauthor #5
Chemical Functionalization of Ultrathin Tin Layers
20210 citationsauthor #3
Tuning Magnetic Anisotropy in Two-Dimensional Metal-Semiconductor Janus van der Waals Heterostructures.
20213 citationsauthor #4
Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride
20217 citationsauthor #2
Reversibly Tuning the Optical Properties of Defective Transition‐Metal Dichalcogenide Monolayers
20213 citationsauthor #4
Activity and Mechanism Mapping of Photocatalytic NO2 Conversion on the Anatase TiO2(101) Surface.
20219 citationsauthor #4
Phononic Thermal Transport along Graphene Grain Boundaries: A Hidden Vulnerability
202117 citationsauthor #5
New Pentaoctite Phase of Group‐V Nanostructures
20212 citationsauthor #4
First-principles prediction of infrared phonon and dielectric function in biaxial hyperbolic van der Waals crystal α-MoO3.
20215 citationsauthor #3
Possibilities and Limits of Decreasing the Gap of Anatase TiO2 by Alloying with Nitrogen
20215 citationsauthor #3
Water Reactions on Reconstructed Rutile TiO2: A Density Functional Theory/Density Functional Tight Binding Approach
202113 citationsauthor #5
Unravelling Photoinduced Interlayer Spin Transfer Dynamics in Two-Dimensional Nonmagnetic-Ferromagnetic van der Waals Heterostructures.
202137 citationsauthor #4
High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation.
2021261 citationsauthor #5
Electric Field Tunable Ultrafast Interlayer Charge Transfer in Graphene/WS2 Heterostructure.
202124 citationsauthor #5
Magnetoelastic Coupling in Hole-doped Two-dimensional \b{eta}-PbO
20210 citationsauthor #3
The spin-orbit interaction controls photoinduced interfacial electron transfer in fullerene-perovskite heterojunctions: C60versus C70.
20216 citationsauthor #4
Identi ﬁ cation of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride
20210 citationsauthor #2
Artificial Intelligence Designer for Highly-Efficient Organic Photovoltaic Materials.
202126 citationsauthor #16
Using DFTB to Model Photocatalytic Anatase–Rutile TiO2 Nanocrystalline Interfaces and Their Band Alignment
20218 citationsauthor #6
Water reactions on reconstructed rutile TiO$_2$: a DFT / DFTB approach
20211 citationsauthor #5
Hydroxyl-Boosted Nitrogen Reduction Reaction: The Essential Role of Surface Hydrogen in Functionalized MXenes.
202143 citationsauthor #3
Regulating the electronic structure of ReS2 by Mo doping for electrocatalysis and lithium storage
202142 citationsauthor #8
Possibility of Doping CuGaSe2 n -Type by Hydrogen
20213 citationsauthor #4
O ct 2 00 0 G row th of ( 110 ) D iam ond using pure D icarbon
20210 citationsauthor #4
Advances in Electrochemical Ammonia Synthesis Beyond the Use of Nitrogen Gas as a Source.
202152 citationsauthor #3
Monolayer PC3: A promising material for environmentally toxic nitrogen-containing multi gases.
202135 citationsauthor #3
Construction of Nickel‐Based Dual Heterointerfaces towards Accelerated Alkaline Hydrogen Evolution via Boosting Multi‐Step Elementary Reaction
202148 citationsauthor #7
Phononic thermal transport along graphene grain boundaries
20210 citationsauthor #5
Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics.
202156 citationsauthor #5
Ultralow Thermal Conductivity in Two-Dimensional MoO3.
202150 citationsauthor #3
Ni/Mo Bimetallic-Oxide-Derived Heterointerface-Rich Sulfide Nanosheets with Co-Doping for Efficient Alkaline Hydrogen Evolution by Boosting Volmer Reaction.
2021113 citationsauthor #8
Revealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell
202122 citationsauthor #6
NO Degradation on the Anatase TiO2 (001) Surface in the Presence of Water
20215 citationsauthor #5
Stacking Engineering: A Boosting Strategy for 2D Photocatalysts.
202132 citationsauthor #6
Fano Resonance and Incoherent Interlayer Excitons in Molecular van der Waals Heterostructures.
20216 citationsauthor #6
Electronic structure of molecular hydrogen in MoS2 nanopores
20211 citationsauthor #3
Photoinduced charge-transfer in chromophore-labeled gold nanoclusters: quantum evidence of the critical role of ligands and vibronic couplings.
20216 citationsauthor #5
Robust Giant Magnetoresistance in 2D Van der Waals Molecular Magnetic Tunnel Junctions.
202110 citationsauthor #2
Effect of interfacial defects on the electronic properties of MoS2 based lateral T–H heterophase junctions
20212 citationsauthor #3
Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized metalloid gold nanoclusters from Ehrenfest dynamics.
20217 citationsauthor #2
Ultrafast nonadiabatic dynamics through an intermolecular conical intersection
20200 citationsauthor #8
Optically Driven Ultrafast Magnetic Order Transitions in Two-Dimensional Ferrimagnetic MXenes.
202033 citationsauthor #2
An adaptive design approach for defects distribution modeling in materials from first-principle calculations
202015 citationsauthor #4
Crystal structure and temperature-dependent properties of Na2H4Ga2GeO8 – a novel gallogermanate
20200 citationsauthor #4
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption
20202 citationsauthor #6
Exploring charge density distribution and electronic properties of hybrid organic-germanium layers.
20202 citationsauthor #5
Electron paramagnetic resonance and theoretical study of gallium vacancy in β-Ga2O3
202035 citationsauthor #8

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