Journal Articles

Excited-state geometry optimization of small molecules with Many-Body Green’s Functions Theory, submitted, (2020). ChemRxiv Preprint

A Kernel based Machine Learning Approach to Computing Quasiparticle Energies within Many-Body Green’s Functions Theory, submitted, (2020).

Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents, submitted, (2020). ChemRxiv Preprint

Glassy dynamics from generalized mode-coupling theory: existence and uniqueness of solutions for hierarchically coupled integro-differential equations, J. Stat. Mech. Theory Exp., accepted, (2020). arXiv

Multiscale Simulations of Singlet and Triplet Exciton Dynamics in Energetically Disordered Molecular Systems based on Many-Body Green’s Functions Theory, New J. Phys. 22, 033033 (2020). Open Access PDF

Wasserstein metric for improved QML with adjacency matrix representations, Mach. Learn.: Sci. Technol. 1, 03LT01 (2020). Open Access PDF

Excited-State Electronic Structure of Molecules Using Many-Body Green’s Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP, J. Chem. Phys. 152, 114103 (2020). Accepted Manuscript PDF

Quantitative Predictions of Photoelectron Spectra in Amorphous Molecular Solids from Multiscale Quasiparticle Embedding, Phys. Rev. B 101, 035402 (2020). arXiv

Coarse-grained modeling of cell division in 3D: Influence of Density, Medium Viscosity, and Inter-membrane Friction on Cell Growth and Nearest Neighbor Distribution, Soft Materials, online, (2020).

Jamming and force distribution in growing epithelial tissue, submitted, (2019).

Ultrafast formation of the charge-transfer state of prodan reveals unique aspects of the chromophore environment, J. Phys. Chem. B 124, 2643 (2020). ChemRxiv Preprint

Backbone chemical composition and monomer sequence effects on phenylene polymer persistence lengths, Macromolecules 52, 5307 (2019). Open Access PDF

Insights into the Kinetics of Supramolecular Comonomer Incorporation in Water, Macromolecules 52, 3049 (2019). Open Access PDF

Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials, J. Chem. Theory Comput. 15, 1777 (2019). Open Access PDF

Morphology of Proliferating Cellular Matter in One and Two Dimensions, submitted, (2018). arXiv

Improved general-purpose five-point model for water: TIP5P/2018, J. Chem. Phys. 149, 224507 (2018). arXiv

Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP, J. Chem. Theory Comput. 14, 6353 (2018). Open Access PDF

Intermolecular singlet and triplet exciton transfer integrals from many-body Green’s functions theory, J. Chem. Theory Comput. 13, 1584 (2017).

Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on Many-Body Green’s Functions Theory, Eur. Phys. J. Special Topics 225, 1743 (2016). PDF

Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems, Phys. Chem. Chem. Phys. 18, 30297 (2016).

Impact of Mesoscale Order on Open-Circuit Voltage in Organic Solar Cells, Nat. Mater. 14, 434 (2015).

Electronic excitations in push-pull oligomers and their complexes with fullerene from many-body Green’s functions theory with polarizable embedding, J. Chem. Theory Comput. 10, 3104 (2014).

Parametrization of extended Gaussian disorder models from microscopic charge transport simulations, J. Chem. Theory Comput. 10,2508 (2014).

A general framework for consistent estimation of charge transport properties via random walks in random environments, Multiscale Model. Simul. 12, 1108 (2014). PDF

Two Channels of Charge Generation in Perylene Monoimide Solid-State Dye-Sensitized Solar Cells, Adv. Energy Mater. 4, 1300640 (2014).

Efficient simulation of Markov Chains using Segmentation, Methodol. Comput. Appl. Probab. 16, 465 (2014).

Observing Charge Dynamics in Surface Reactions by Time-Resolved Stark Effects, J. Phys. Chem. C 117, 9171 (2013).

Design rules for charge-transport efficient host materials for phosphorescent OLEDs, J. Am. Chem. Soc. 134, 13818 (2012).

Stochastic modeling of molecular charge transport networks, Phys. Rev. B 86, 184202 (2012).

Frenkel and charge-transfer excitations in donor-acceptor complexes from many-body Green’s functions theory, J. Chem. Theory Comput. 8, 2790 (2012).

Efficient simulation of charge transport in deep-trap media, Proceedings of the 2012 Winter Simulation Conference (Berlin, Germany), 230 (2012). PDF

Can lattice models predict density of states of amorphous organic semiconductors?, Phys. Rev. Lett. 109, 136401 (2012).

Excited states of dicyanovinyl-substituted oligothiophenes from many-body Green’s functions theory, J. Chem. Theory Comput. 8, 997 (2012).

Challenges for in silico design of organic semiconductors, J. Mater. Chem. 22, 10971 (2012).

Comparative study of microscopic charge dynamics in crystalline acceptor-substituted oligothiophenes, J. Am. Chem. Soc. 134, 6052 (2012).

Toward quantitative structure-property relationships for charge transfer rates of polycyclic aromatic hydrocarbons, J. Chem. Theory Comput. 7, 2549 (2011).

Microscopic simulations of charge transport in disordered organic semiconductors, J. Chem. Theory Comput. 7, 3335 (2011).

Scattering of surface-plasmon polaritons by a localized dielectric surface defect studied using an effective boundary condition, Phys. Rev. A 84, 013810 (2011).

The Goos-Hänchen effect for surface plasmon polaritons, Opt. Express 19, 15483 (2011).

Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies, Phys. Chem. Chem. Phys. 12, 11103 (2010).

Charge transport in organic crystals: role of disorder and topological connectivity, J. Am. Chem. Soc. 132, 11702 (2010).

Charge transport in columnar mesophases of carbazole macrocycles, J. Chem. Phys. 133, 134901 (2010).

Cloaking from Surface Plasmon Polaritons by a Circular Array of Point Scatterers, Phys. Rev. Lett. 103, 246803 (2009).

First-principles investigation of the atomic and electronic structure of the 4H-SiC(1-102)-c(2×2) surface, Phys. Rev. B 78, 245318 (2008).

Electronic structure of alkali-metal fluorides, oxides and nitrides: Density-functional calculations including self-interaction corrections, Phys. Rev. B 78, 125111 (2008).

First-principles investigation of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface, Phys. Rev. B 77, 085329 (2008).

Structural, elastic, and electronic properties of SiC, BN, and BeO nanotubes, Phys. Rev. B 76, 085407 (2007).

Bulk and surface electronic structures of alkaline-earth metal oxides: Bound surface and image-potential states from first principles, Phys. Rev. B 76, 205404 (2007).

Atomic and electronic structure of BeO and the BeO(10-10) surface: An ab initio investigation, Phys. Rev. B 75, 045323 (2007).

Transmission of light through a thin metal film with periodically and randomly corrugated surfaces, J.Opt. A: Pure Appl. Opt. 8, S191 (2006).

Self-interaction-corrected pseudopotentials for silicon carbide, Phys. Rev. B 73, 195205 (2006).