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papers

• Electron affinity and binding energy of excitons in disordered organic semiconductors. II. First principles simulations and inverse photoemission studies for MADN
• Electron affinity and binding energy of excitons in disordered organic semiconductors. III. Multimethod study for films of the blue fluorescent emitter MADN
• A Graph Random Walk Method for Calculating Time-of-Flight Charge Mobility in Organic Semiconductors from Multiscale Simulations
• Dichotomous Exciton Conversion at a DPP2Py2T-PCBM interface: Insights from embedded GW-Bethe-Salpeter Equation calculations
• Uncertainty Quantification in Multiscale Models of Charge Transport in Organic Semiconductors: Influence of the Exhange-Correlation Functional
• Extending Frontier Orbital Delocalization in DPP-based terpolymers for improved electrical stretchability
• Automatic identification of traps in molecular charge transport networks of organic semiconductors
• Synergistic Interface Effects in Composite Dielectrics: Insights into Charge Trapping Regulation through Multiscale Modeling
• 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
• 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

• Electron affinity and binding energy of excitons in disordered organic semiconductors. II. First principles simulations and inverse photoemission studies for MADN
• Electron affinity and binding energy of excitons in disordered organic semiconductors. III. Multimethod study for films of the blue fluorescent emitter MADN
• A Graph Random Walk Method for Calculating Time-of-Flight Charge Mobility in Organic Semiconductors from Multiscale Simulations
• Dichotomous Exciton Conversion at a DPP2Py2T-PCBM interface: Insights from embedded GW-Bethe-Salpeter Equation calculations
• Uncertainty Quantification in Multiscale Models of Charge Transport in Organic Semiconductors: Influence of the Exhange-Correlation Functional
• Extending Frontier Orbital Delocalization in DPP-based terpolymers for improved electrical stretchability
• Automatic identification of traps in molecular charge transport networks of organic semiconductors
• Synergistic Interface Effects in Composite Dielectrics: Insights into Charge Trapping Regulation through Multiscale Modeling
• 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
• 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

• Multiscale Quantum Algorithms

home

• Multiscale Quantum Algorithms

team

• Sara Giarrusso
• Zhongquan Chen
• Qing Zhou
• Haoxiang Zhao
• Jos Maubach
• Georgios Skantzaris
• Vivek Sundaram
• Gianluca Tirimbo
• Onur Caylak
• Wouter Scharpach
• Jens Wehner
• Yuriy Khalak
• Pranav Madhikar
• Behnaz Bagheri
• Björn Baumeier

news

• New PhD: Zhongquan Chen
• Zhongquan obtains compute grant
• Vivek obtains compute grant

projects

• What We Do
• Our Mission
• Why It Matters

project

• What We Do
• Our Mission
• Why It Matters

blog

• About the Group Blog
• New Group Name, New Site