Tags

• light transmission 1
• metal surfaces 1
• bulk 4
• surface 4
• electronic structure 4
• DFT 7
• self-interaction corrections 7
• silicon carbide 2
• surfaces 1
• oxynitrides 1
• alkali-metal fluorides 1
• alkali-metal oxides 1
• alkali-metal nitrides 1
• surface plasmon polaritons 3
• cloaking 1
• scattering 3
• multiscale models 20
• charge transport 22
• machine learning 3
• GW-BSE 15
• excited states 7
• polymers 9
• organic solar cells 1
• energy-levels 1
• data 2
• yeast 2
• heat shock 2
• aggregation 2
• singlet 1
• triplet 1
• coupling element 1
• QMMM 5
• water 1
• force field 2
• persistence length 2
• kinetic processes 1
• cell division 1
• coarse graining 1
• electronic excitations 5
• quasiparticle energies 4
• quantum machine learning 2
• molecular represenations 1
• Wasserstein 1
• glassy dynamics 1
• mode-coupling theory 1
• molecular dynamics 2
• quasiparticles 1
• Green Functions 1
• excited state 1
• geometry optimization 1
• excitons 4
• TDDFT 1
• review 1
• stress granules 1
• biomolecular condensation 1
• condensates 1
• RNA 1
• fullerenes 1
• paper 2
• research 2
• team 2
• theory 1
• gwbse 3
• density functional theory 1
• dft 1
• dielectic materials 1

light transmission

• Transmission of light through a thin metal film with periodically and randomly corrugated surfaces

metal surfaces

• Transmission of light through a thin metal film with periodically and randomly corrugated surfaces

bulk

• 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

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

electronic structure

• 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

DFT

• 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

self-interaction corrections

• 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

silicon carbide

• First-principles investigation of the atomic and electronic structure of the 4H-SiC(1-102)-c(2x2) surface
• First-principles investigation of an epitaxial silicon oxynitride layer on a 6H-Sic(0001) surface

surfaces

• First-principles investigation of an epitaxial silicon oxynitride layer on a 6H-Sic(0001) surface

oxynitrides

• First-principles investigation of an epitaxial silicon oxynitride layer on a 6H-Sic(0001) surface

alkali-metal fluorides

• Electronic structure of alkali-metal fluorides, oxides, and nitrides: Density-functional calculations including self-interaction corrections

alkali-metal oxides

• Electronic structure of alkali-metal fluorides, oxides, and nitrides: Density-functional calculations including self-interaction corrections

alkali-metal nitrides

• Electronic structure of alkali-metal fluorides, oxides, and nitrides: Density-functional calculations including self-interaction corrections

surface plasmon polaritons

• 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
• Cloaking from Surface Plasmon Polaritons by a Circular Array of Point Scatterers

cloaking

• Cloaking from Surface Plasmon Polaritons by a Circular Array of Point Scatterers

scattering

• 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
• Cloaking from Surface Plasmon Polaritons by a Circular Array of Point Scatterers

multiscale models

• Uncertainty Quantification in Multiscale Models of Charge Transport in Organic Semiconductors: Influence of the Exhange-Correlation Functional
• Trap Identification in Molecular Charge Transport Networks
• 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
• A General Framework for Consistent Estimation of Charge Transport Properties via Random Walks in Random Environments
• 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
• Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors
• 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

charge transport

• 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
• 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
• 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
• A General Framework for Consistent Estimation of Charge Transport Properties via Random Walks in Random Environments
• 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
• Comparative Study of Microscopic Charge Dynamics in Crystalline Acceptor-Substituted Oligothiophenes
• Challenges for in silico design of organic semiconductors
• Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors
• 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

machine learning

• A Kernel based Machine Learning Approach to Computing Quasiparticle Energies within Many-Body Green’s Functions Theory
• Wasserstein metric for improved quantum machine learning with adjacency matrix representations
• Toward Quantitative Structure–Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons

GW-BSE

• 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
• 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
• 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
• Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding
• Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory
• Challenges for in silico design of organic semiconductors
• Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory

excited states

• 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
• Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory
• Challenges for in silico design of organic semiconductors
• Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory

polymers

• 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
• Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents
• 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
• 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
• Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding

organic solar cells

• Impact of mesoscale order on open-circuit voltage in organic solar cells

energy-levels

• Impact of mesoscale order on open-circuit voltage in organic solar cells

data

• Disaggregation assay data visualization
• Aggregation assay data visualization

yeast

• Disaggregation assay data visualization
• Aggregation assay data visualization

heat shock

• Disaggregation assay data visualization
• Aggregation assay data visualization

aggregation

• Disaggregation assay data visualization
• Aggregation assay data visualization

singlet

• Intermolecular Singlet and Triplet Exciton Transfer Integrals from Many-Body Green’s Functions Theory

triplet

• Intermolecular Singlet and Triplet Exciton Transfer Integrals from Many-Body Green’s Functions Theory

coupling element

• Intermolecular Singlet and Triplet Exciton Transfer Integrals from Many-Body Green’s Functions Theory

QMMM

• Synergistic Interface Effects in Composite Dielectrics: Insights into Charge Trapping Regulation through Multiscale Modeling
• 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
• Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP

water

• Improved general-purpose five-point model for water: TIP5P/2018

force field

• Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents
• Improved general-purpose five-point model for water: TIP5P/2018

persistence length

• Backbone Chemical Composition and Monomer Sequence Effects on Phenylene Polymer Persistence Lengths
• Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

kinetic processes

• Insights into the Kinetics of Supramolecular Comonomer Incorporation in Water

cell division

• Coarse-grained modeling of cell division in 3D: influence of density, medium viscosity, and inter-membrane friction on cell growth and nearest neighbor distribution

coarse graining

• Coarse-grained modeling of cell division in 3D: influence of density, medium viscosity, and inter-membrane friction on cell growth and nearest neighbor distribution

electronic excitations

• Time-Dependent Density Functional Theory and Green’s Functions Methods with the Bethe–Salpeter Equation
• 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

quasiparticle energies

• 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

quantum machine learning

• A Kernel based Machine Learning Approach to Computing Quasiparticle Energies within Many-Body Green’s Functions Theory
• Wasserstein metric for improved quantum machine learning with adjacency matrix representations

molecular represenations

• Wasserstein metric for improved quantum machine learning with adjacency matrix representations

Wasserstein

• Wasserstein metric for improved quantum machine learning with adjacency matrix representations

glassy dynamics

• Glassy dynamics from generalized mode-coupling theory: existence and uniqueness of solutions for hierarchically coupled integro-differential equations

mode-coupling theory

• Glassy dynamics from generalized mode-coupling theory: existence and uniqueness of solutions for hierarchically coupled integro-differential equations

molecular dynamics

• Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene
• Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents

quasiparticles

• A Kernel based Machine Learning Approach to Computing Quasiparticle Energies within Many-Body Green’s Functions Theory

Green Functions

• A Kernel based Machine Learning Approach to Computing Quasiparticle Energies within Many-Body Green’s Functions Theory

excited state

• Excited-State Geometry Optimization of Small Molecules with Many-Body Green’s Functions Theory

geometry optimization

• Excited-State Geometry Optimization of Small Molecules with Many-Body Green’s Functions Theory

excitons

• 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
• Ab initio modeling of excitons: from perfect crystals to biomaterials

TDDFT

• Ab initio modeling of excitons: from perfect crystals to biomaterials

review

• Ab initio modeling of excitons: from perfect crystals to biomaterials

stress granules

• Machine Learning of Quasiparticle Energies in Molecules and Clusters

biomolecular condensation

• Machine Learning of Quasiparticle Energies in Molecules and Clusters

condensates

• Machine Learning of Quasiparticle Energies in Molecules and Clusters

RNA

• Machine Learning of Quasiparticle Energies in Molecules and Clusters

fullerenes

• Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene

paper

• Zhongquan obtains compute grant
• Vivek obtains compute grant

research

• Zhongquan obtains compute grant
• Vivek obtains compute grant

team

• Zhongquan obtains compute grant
• Vivek obtains compute grant

theory

• Time-Dependent Density Functional Theory and Green’s Functions Methods with the Bethe–Salpeter Equation

gwbse

• 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

density functional theory

• Local existence and uniqueness of solutions to the time-dependent Kohn–Sham equations coupled with classical nuclear dynamics

dft

• Synergistic Interface Effects in Composite Dielectrics: Insights into Charge Trapping Regulation through Multiscale Modeling

dielectic materials

• Synergistic Interface Effects in Composite Dielectrics: Insights into Charge Trapping Regulation through Multiscale Modeling