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

Zhao et al., JCPB (2025)

Uncertainty Quantification in Multiscale Models of Charge Transport in Organic Semiconductors: Influence of the Exhange-Correlation Functional

Chen, van der Hoorn, Baumeier, arXiv (2025)

Trap Identification in Molecular Charge Transport Networks

Chen, van der Hoorn, Baumeier, arXiv (2024)

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

Baumeier et al., JMAA (2024)

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Baumeier et al., JOSS (2024)

A Graph Random Walk Method for Calculating Time-of-Flight Charge Mobility in Organic Semiconductors from Multiscale Simulations

Chen, van der Hoorn, Baumeier, arXiv (2024)

Embedded Many-Body Green's Function Methods for Complex Molecular Systems

Tirimbo, Sundaram, Baumeier, WIRES Comp. Mol. Sci. (2024)

Quantum-quantum and quantum-quantum-classical schemes with projection-based-embedded GW-Bethe--Salpeter Equation

Sundaram and Baumeier, JCTC (2024)

Electronic couplings and conversion dynamics between localized and charge transfer excitations from Many-Body Green's Functions Theory

Tirimbo and Baumeier, JCTC (2024)

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

Scharpach, Chen, Sundaram, Baumeier, in book Comprehensive Computational Chemistry (2024)

Mechanism study of the conductivity characteristics of cellulose electrical insulation influenced by moisture

Zhao et al., J. Appl. Phy. 132, 215104 (2022)

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

Sundaram et al., JPC B (2022)

Machine Learning of Quasiparticle Energies in Molecules and Clusters

Caylak and Baumeier, JCTC 17, 4891 (2021)

Ab initio modeling of excitons: from perfect crystals to biomaterials

Tirimbo, Baumeier, Adv. Phys. X 6, 1912638 (2021)

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

Caylak and Baumeier, JCTC 17, 879 (2021)

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

Tirimbo, Caylak, Baumeier, NNeurIPS Workshop ML4MOL (2020)

Development and Testing of an All-Atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents

Sundaram, Lyulin, Baumeier, JPC B 124, 11030 (2020)

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

Biezemans et al., J. Stat. Mech., 103301 (2020)

Wasserstein metric for improved quantum machine learning with adjacency matrix representations

Caylak, Baumeier, von Lilienfeld, MLST 1, 03LT01 (2020)

Multiscale simulations of singlet and triplet exciton dynamics in energetically disordered molecular systems based on many-body Green's functions theory

Wehner and Baumeier, NJP 22, 033033 (2020)

Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP

Tirimbo et al., JCP 152, 114103 (2020)

Ultrafast Formation of the Charge Transfer State of Prodan Reveals Unique Aspects of the Chromophore Environment

Baral et al., JPC B 124, 2643 (2020)

Quantitative predictions of photoelectron spectra in amorphous molecular solids from multiscale quasiparticle embedding

Tirimbo et al., PRB 101, 035402 (2020)

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

Madhikar et al., PRB 101, 035402 (2020)

Backbone Chemical Composition and Monomer Sequence Effects on Phenylene Polymer Persistence Lengths

Forero et al., Macromolecules 52, 5307 (2019)

Insights into the Kinetics of Supramolecular Comonomer Incorporation in Water

Lafleur et al., Macromolecules 52, 3049 (2019)

Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Caylak, Yaman, Baumeier, JCTC 15, 1777 (2019)

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

Khalak, Baumeier, Karttunen, JCP 149, 224507 (2018)

Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP

Wehner et al., JCTC 14, 6253 (2018)

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

Wehner, Baumeier, JCTC 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

Bagheri, Karttunen, Baumeier, EPJST 225, 1743 (2016)

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

Bagheri, Karttunen, Baumeier, PCCP 18, 30297 (2016)

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

Poelking et al., Nat. Materials 14, 434 (2015)

A General Framework for Consistent Estimation of Charge Transport Properties via Random Walks in Random Environments

Stenzel et al., Multiscale Model. Simul. 12, 1108 (2014)

Electronic Excitations in Push–Pull Oligomers and Their Complexes with Fullerene from Many-Body Green’s Functions Theory with Polarizable Embedding

Baumeier, Andrienko, Rohlfing, JCTC 10, 3104 (2014)

Parametrization of Extended Gaussian Disorder Models from Microscopic Charge Transport Simulations

Kordt, Stenzel, Baumeier, Schmidt, Andrienko, JCTC 10, 2508 (2014)

Two Channels of Charge Generation in Perylene Monoimide Solid-State Dye-Sensitized Solar Cells

Howard et al., Adv. Energy Mater. 4, 1300640 (2014)

Observing Charge Dynamics in Surface Reactions by Time-Resolved Stark Effects

Meister et al., J. Phys. Chem. C 117, 9171 (2013)

Efficient Simulation of Markov Chains Using Segmentation

Brereton et al., Methodology and Computing in Applied Probability 16, 465 (2014)

Stochastic modeling of molecular charge transport networks

Baumeier et al., PRB 86, 184202 (2012)

Can Lattice Models Predict the Density of States of Amorphous Organic Semiconductors?

May et al., PRL 109, 136401 (2012)

Design Rules for Charge-Transport Efficient Host Materials for Phosphorescent Organic Light-Emitting Diodes

May et al., JACS 134, 13818 (2012)

Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory

Baumeier, Andrienko, Rohlfing, JCTC 8, 2790 (2012)

Comparative Study of Microscopic Charge Dynamics in Crystalline Acceptor-Substituted Oligothiophenes

Schrader et al., JACS 134, 6052 (2012)

Challenges for in silico design of organic semiconductors

Baumeier, May, Lennartz, Andrienko, J. Mat. Chem. 22, 10971 (2012)

Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory

Baumeier, Andrienko, Ma, Rohlfing, JCTC 8, 997 (2012)

Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors

Rühle et al., JCTC 7, 3335 (2011)

Scattering of surface-plasmon polaritons by a localized dielectric surface defect studied using an effective boundary condition

Baumeier, Huerkamp, Leskova, Maradudin, PRA 84, 013810 (2011)

The Goos-Hänchen effect for surface plasmon polaritons

Huerkamp, Leskova, Maradudin, Baumeier, Opt. Express 19, 15483 (2011)

Toward Quantitative Structure–Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons

Misra et al., JCTC 7, 2549 (2011)

Charge transport in columnar mesophases of carbazole macrocycles

Vehoff, Baumeier, Andrienko, JCP 133, 134901 (2010)

Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies

Baumeier, Kirkpatrick, Andrienko, PCCP 12, 11103 (2010)

Charge Transport in Organic Crystals: Role of Disorder and Topological Connectivity

Vehoff, Baumeier, Troisi, Andrienko, JACS 132, 11702 (2010)

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

Baumeier, Leskova, Maradudin, PRL 103, 246803 (2009)

First-principles investigation of the atomic and electronic structure of the 4H-SiC(1-102)-c(2x2) surface

Baumeier, Krüger, Pollmann, PRB 78, 245318 (2008)

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

Baumeier, Krüger, Pollmann, Vajenine, PRB 78, 125111 (2008)

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

Krüger, Baumeier, Pollmann, PRB 77, 085329 (2008)

Bulk and surface electronic structures of alkaline-earth metal oxides: Bound surface and image-potential states from first principles

Baumeier, Krüger, Pollmann, PRB 76, 205404 (2007)

Structural, elastic, and electronic properties of SiC, BN, and BeO nanotubes

Baumeier, Krüger, Pollmann, PRB 76, 085407 (2007)

Atomic and electronic structure of BeO and the BeO(10-10) surface: An ab initio investigation

Baumeier, Krüger, Pollmann, PRB 75, 045323 (2007)

Self-interaction-corrected pseudopotentials for silicon carbide

Baumeier, Krüger, Pollmann, PRB 73, 195205 (2006)

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

Baumeier, Leskova, Maradudin, J. Opt. A: Pure Appl. Opt. 8, S191 (2006)