Tags

• data 2
• yeast 2
• heat shock 2
• aggregation 2
• GW-BSE 10
• polymers 6
• singlet 1
• triplet 1
• coupling element 1
• QMMM 1
• water 1
• force field 2
• persistence length 2
• kinetic processes 1
• cell division 1
• coarse graining 1
• electronic excitations 4
• excited states 4
• quasiparticle energies 4
• machine learning 2
• 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 1
• TDDFT 1
• review 1
• stress granules 1
• biomolecular condensation 1
• condensates 1
• RNA 1
• fullerenes 1
• paper 1
• research 1
• team 1

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

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
• Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

polymers

• 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
• Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

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

• 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

• 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

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

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

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

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

• 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

• Vivek obtains compute grant

research

• Vivek obtains compute grant

team

• Vivek obtains compute grant