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Synergistic Interface Effects in Composite Dielectrics: Insights into Charge Trapping Regulation through Multiscale Modeling
Uncertainty Quantification in Multiscale Models of Charge Transport in Organic Semiconductors: Influence of the Exhange-Correlation Functional
Trap Identification in Molecular Charge Transport Networks
Local existence and uniqueness of solutions to the time-dependent Kohn–Sham equations coupled with classical nuclear dynamics
VOTCA: multiscale frameworks for quantum and classical simulations in soft matter
A Graph Random Walk Method for Calculating Time-of-Flight Charge Mobility in Organic Semiconductors from Multiscale Simulations
Embedded Many-Body Green's Function Methods for Complex Molecular Systems
Quantum-quantum and quantum-quantum-classical schemes with projection-based-embedded GW-Bethe--Salpeter Equation
Electronic couplings and conversion dynamics between localized and charge transfer excitations from Many-Body Green's Functions Theory
Time-Dependent Density Functional Theory and Green’s Functions Methods with the Bethe–Salpeter Equation
Mechanism study of the conductivity characteristics of cellulose electrical insulation influenced by moisture
Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene
Machine Learning of Quasiparticle Energies in Molecules and Clusters
Ab initio modeling of excitons: from perfect crystals to biomaterials
Excited-State Geometry Optimization of Small Molecules with Many-Body Green’s Functions Theory
A Kernel based Machine Learning Approach to Computing Quasiparticle Energies within Many-Body Green’s Functions Theory
Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents
Glassy dynamics from generalized mode-coupling theory: existence and uniqueness of solutions for hierarchically coupled integro-differential equations
Wasserstein metric for improved quantum machine learning with adjacency matrix representations
Multiscale simulations of singlet and triplet exciton dynamics in energetically disordered molecular systems based on many-body Green's functions theory
Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP
Ultrafast Formation of the Charge Transfer State of Prodan Reveals Unique Aspects of the Chromophore Environment
Quantitative predictions of photoelectron spectra in amorphous molecular solids from multiscale quasiparticle embedding
Coarse-grained modeling of cell division in 3D: influence of density, medium viscosity, and inter-membrane friction on cell growth and nearest neighbor distribution
Backbone Chemical Composition and Monomer Sequence Effects on Phenylene Polymer Persistence Lengths
Insights into the Kinetics of Supramolecular Comonomer Incorporation in Water
Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials
Improved general-purpose five-point model for water: TIP5P/2018
Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP
Intermolecular Singlet and Triplet Exciton Transfer Integrals from Many-Body Green’s Functions Theory
Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on many-body Green's functions theory
Getting excited: challenges in quantum-classical studies of excitons in polymeric systems
Impact of mesoscale order on open-circuit voltage in organic solar cells
A General Framework for Consistent Estimation of Charge Transport Properties via Random Walks in Random Environments
Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding
Parametrization of Extended Gaussian Disorder Models from Microscopic Charge Transport Simulations
Two Channels of Charge Generation in Perylene Monoimide Solid-State Dye-Sensitized Solar Cells
Observing Charge Dynamics in Surface Reactions by Time-Resolved Stark Effects
Efficient Simulation of Markov Chains Using Segmentation
Stochastic modeling of molecular charge transport networks
Can Lattice Models Predict the Density of States of Amorphous Organic Semiconductors?
Design Rules for Charge-Transport Efficient Host Materials for Phosphorescent Organic Light-Emitting Diodes
Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory
Comparative Study of Microscopic Charge Dynamics in Crystalline Acceptor-Substituted Oligothiophenes
Challenges for in silico design of organic semiconductors
Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory
Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors
Scattering of surface-plasmon polaritons by a localized dielectric surface defect studied using an effective boundary condition
The Goos-Hänchen effect for surface plasmon polaritons
Toward Quantitative Structure–Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons
Charge transport in columnar mesophases of carbazole macrocycles
Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies
Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity
Cloaking from Surface Plasmon Polaritons by a Circular Array of Point Scatterers
First-principles investigation of the atomic and electronic structure of the 4H-SiC(1-102)-c(2x2) surface
Electronic structure of alkali-metal fluorides, oxides, and nitrides: Density-functional calculations including self-interaction corrections
First-principles investigation of an epitaxial silicon oxynitride layer on a 6H-Sic(0001) surface
Bulk and surface electronic structures of alkaline-earth metal oxides: Bound surface and image-potential states from first principles
Structural, elastic, and electronic properties of SiC, BN, and BeO nanotubes
Atomic and electronic structure of BeO and the BeO(10-10) surface: An ab initio investigation
Self-interaction-corrected pseudopotentials for silicon carbide
Transmission of light through a thin metal film with periodically and randomly corrugated surfaces
paper
Synergistic Interface Effects in Composite Dielectrics: Insights into Charge Trapping Regulation through Multiscale Modeling
Uncertainty Quantification in Multiscale Models of Charge Transport in Organic Semiconductors: Influence of the Exhange-Correlation Functional
Trap Identification in Molecular Charge Transport Networks
Local existence and uniqueness of solutions to the time-dependent Kohn–Sham equations coupled with classical nuclear dynamics
VOTCA: multiscale frameworks for quantum and classical simulations in soft matter
A Graph Random Walk Method for Calculating Time-of-Flight Charge Mobility in Organic Semiconductors from Multiscale Simulations
Embedded Many-Body Green's Function Methods for Complex Molecular Systems
Quantum-quantum and quantum-quantum-classical schemes with projection-based-embedded GW-Bethe--Salpeter Equation
Electronic couplings and conversion dynamics between localized and charge transfer excitations from Many-Body Green's Functions Theory
Time-Dependent Density Functional Theory and Green’s Functions Methods with the Bethe–Salpeter Equation
Mechanism study of the conductivity characteristics of cellulose electrical insulation influenced by moisture
Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene
Machine Learning of Quasiparticle Energies in Molecules and Clusters
Ab initio modeling of excitons: from perfect crystals to biomaterials
Excited-State Geometry Optimization of Small Molecules with Many-Body Green’s Functions Theory
A Kernel based Machine Learning Approach to Computing Quasiparticle Energies within Many-Body Green’s Functions Theory
Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents
Glassy dynamics from generalized mode-coupling theory: existence and uniqueness of solutions for hierarchically coupled integro-differential equations
Wasserstein metric for improved quantum machine learning with adjacency matrix representations
Multiscale simulations of singlet and triplet exciton dynamics in energetically disordered molecular systems based on many-body Green's functions theory
Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP
Ultrafast Formation of the Charge Transfer State of Prodan Reveals Unique Aspects of the Chromophore Environment
Quantitative predictions of photoelectron spectra in amorphous molecular solids from multiscale quasiparticle embedding
Coarse-grained modeling of cell division in 3D: influence of density, medium viscosity, and inter-membrane friction on cell growth and nearest neighbor distribution
Backbone Chemical Composition and Monomer Sequence Effects on Phenylene Polymer Persistence Lengths
Insights into the Kinetics of Supramolecular Comonomer Incorporation in Water
Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials
Improved general-purpose five-point model for water: TIP5P/2018
Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP
Intermolecular Singlet and Triplet Exciton Transfer Integrals from Many-Body Green’s Functions Theory
Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on many-body Green's functions theory
Getting excited: challenges in quantum-classical studies of excitons in polymeric systems
Impact of mesoscale order on open-circuit voltage in organic solar cells
A General Framework for Consistent Estimation of Charge Transport Properties via Random Walks in Random Environments
Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding
Parametrization of Extended Gaussian Disorder Models from Microscopic Charge Transport Simulations
Two Channels of Charge Generation in Perylene Monoimide Solid-State Dye-Sensitized Solar Cells
Observing Charge Dynamics in Surface Reactions by Time-Resolved Stark Effects
Efficient Simulation of Markov Chains Using Segmentation
Stochastic modeling of molecular charge transport networks
Can Lattice Models Predict the Density of States of Amorphous Organic Semiconductors?
Design Rules for Charge-Transport Efficient Host Materials for Phosphorescent Organic Light-Emitting Diodes
Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory
Comparative Study of Microscopic Charge Dynamics in Crystalline Acceptor-Substituted Oligothiophenes
Challenges for in silico design of organic semiconductors
Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory
Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors
Scattering of surface-plasmon polaritons by a localized dielectric surface defect studied using an effective boundary condition
The Goos-Hänchen effect for surface plasmon polaritons
Toward Quantitative Structure–Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons
Charge transport in columnar mesophases of carbazole macrocycles
Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies
Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity
Cloaking from Surface Plasmon Polaritons by a Circular Array of Point Scatterers
First-principles investigation of the atomic and electronic structure of the 4H-SiC(1-102)-c(2x2) surface
Electronic structure of alkali-metal fluorides, oxides, and nitrides: Density-functional calculations including self-interaction corrections
First-principles investigation of an epitaxial silicon oxynitride layer on a 6H-Sic(0001) surface
Bulk and surface electronic structures of alkaline-earth metal oxides: Bound surface and image-potential states from first principles
Structural, elastic, and electronic properties of SiC, BN, and BeO nanotubes
Atomic and electronic structure of BeO and the BeO(10-10) surface: An ab initio investigation
Self-interaction-corrected pseudopotentials for silicon carbide
Transmission of light through a thin metal film with periodically and randomly corrugated surfaces
data
Disaggregation assay data visualization
Aggregation assay data visualization
misc
Baumeier Research Group
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Baumeier Research Group
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Haoxiang Zhao
Jos Maubach
Georgios Skantzaris
Vivek Sundaram
Gianluca Tirimbo
Qing Zhou
Onur Caylak
Wouter Scharpach
Jens Wehner
Yuriy Khalak
Pranav Madhikar
Behnaz Bagheri
Zhongquan Chen
Bjorn Baumeier
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Zhongquan obtains compute grant
Vivek obtains compute grant
Mathematics and Computer Science
Eindhoven University of Technology
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