- 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

- 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

- Wouter Scharpach
- Haoxiang Zhao
- Jens Wehner
- Yuriy Khalak
- Pranav Madhikar
- Behnaz Bagheri
- Zhongquan Chen
- Vivek Sundaram
- Onur Caylak
- Bjorn Baumeier
- Gianluca Tirimbo