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Research Output

  • 1608 Citations
  • 45 Article
  • 2 Report
  • 1 Conference contribution
  • 1 Meeting Abstract
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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, P., Astrom, J., Westerholm, J., Baumeier, B. & Karttunen, M., 5 Jan 2020, In : Soft Materials.

Research output: Contribution to journalArticleAcademicpeer-review

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

Tirimbò, G., Sundaram, V., Caylak, O., Scharpach, W., Sijen, J., Junghans, C., Brown, J., Zapata Ruiz, F., Renaud, N., Wehner, J. & Baumeier, B., 21 Mar 2020, In : Journal of Chemical Physics. 152, 11, 14 p., 114103.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access

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

Wehner, J. & Baumeier, B., Mar 2020, In : New Journal of Physics. 22, 3, 12 p., 033033.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
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1 Citation (Scopus)
4 Downloads (Pure)

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

Tirimbo, G., de Vries, X., Weijtens, C. H. L., Bobbert, P. A., Coehoorn, R., Baumeier, B. & Neumann, T., 7 Jan 2020, In : Physical Review B. 101, 3, 10 p., 035402.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
1 Citation (Scopus)
7 Downloads (Pure)

Ultrafast formation of the charge transfer state of prodan reveals unique aspects of the chromophore environment

Baral, S., Phillips, M., Yan, H., Avenso, J., Gundlach, L., Baumeier, B. & Lyman, E., 2 Apr 2020, In : The journal of physical chemistry. B. 124, 13, p. 2643-2651 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

2019

Backbone chemical composition and monomer sequence effects on phenylene polymer persistence lengths

Forero-Martinez, N. C., Baumeier, B. & Kremer, K., 23 Jul 2019, In : Macromolecules. 52, 14, p. 5307-5316 10 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
1 Citation (Scopus)
15 Downloads (Pure)

Evolutionary approach to constructing a deep feedforward neural network for prediction of electronic coupling elements in molecular materials

Çaylak, O., Yaman, A. & Baumeier, B., 12 Mar 2019, In : Journal of Chemical Theory and Computation. 15, 3, p. 1777-1784 8 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
1 Citation (Scopus)
45 Downloads (Pure)

Insights into the kinetics of supramolecular comonomer incorporation in water

Lafleur, R. P. M., Schoenmakers, S. M. C., Madhikar, P., Bochicchio, D., Baumeier, B., Palmans, A. R. A., Pavan, G. M. & Meijer, E. W., 23 Apr 2019, In : Macromolecules. 52, 8, p. 3049-3055 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
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21 Downloads (Pure)
2018

Electronic excitations in complex molecular environments: Many-body Green's functions theory in votca-XTP

Wehner, J., Brombacher, L., Brown, J., Junghans, C., Caylak, O., Khalak, Y., Madhikar, P., Tirimbò, G. & Baumeier, B., 11 Dec 2018, In : Journal of Chemical Theory and Computation. 14, 12, p. 6253-6268 16 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
8 Citations (Scopus)
39 Downloads (Pure)

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

Khalak, Y., Baumeier, B. & Karttunen, M., 14 Dec 2018, In : Journal of Chemical Physics. 149, 22, 10 p., 224507.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
1 Citation (Scopus)
1 Downloads (Pure)

Morphology of proliferating epithelial cellular tissue

Madhikar, P., Åström, J., Baumeier, B. & Karttunen, M., 19 Nov 2018, In : arXiv.org, e-Print Archive, Physics. 14 p., 1811.07573v1.

Research output: Contribution to journalArticleAcademic

Open Access
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15 Downloads (Pure)
2017

Intermolecular singlet and triplet exciton transfer integrals from many-body Green's functions theory

Wehner, J. & Baumeier, B., 11 Apr 2017, In : Journal of Chemical Theory and Computation. 13, 4, p. 1584-1594 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
9 Citations (Scopus)
70 Downloads (Pure)
2016

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

Bagheri Varnousfaderani, B., Baumeier, B. & Karttunen, M. E. J., 2016, In : Physical Chemistry Chemical Physics. 18, 44, p. 30297-30304 8 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
4 Citations (Scopus)
142 Downloads (Pure)

Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on many-body Green's functions theory

Bagheri, B., Karttunen, M. & Baumeier, B., 1 Oct 2016, In : European Physical Journal : Special Topics. 225, 8, p. 1743–1756 14 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
5 Citations (Scopus)
73 Downloads (Pure)
2015

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

Poelking, C., Tietze, M., Elschner, C., Olthof, S., Hertel, D., Baumeier, B., Würthner, F., Meerholz, K., Leo, K. & Andrienko, D., 2015, In : Nature Materials. 14, 4, p. 434-439 6 p.

Research output: Contribution to journalArticleAcademicpeer-review

121 Citations (Scopus)
2014

A general framework for consistent estimation of charge transport properties via random walks in random environments

Stenzel, O., Hirsch, C., Breretron, T., Baumeier, B., Andrienko, D., Kroese, D. P. & Schmidt, V., 2014, In : Multiscale Modeling & Simulation. 12, 3, p. 1108-1134 27 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
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12 Citations (Scopus)

Efficient simulation of Markov chains using segmentation

Brereton, T., Stenzel, O., Baumeier, B., Andrienko, D., Schmidt, V. & Kroese, D., 2014, In : Methodology and Computing in Applied Probability. 16, 2, p. 465-484 20 p.

Research output: Contribution to journalArticleAcademicpeer-review

9 Citations (Scopus)

Electronic excitations in push-pull oligomers and their complexes with fullerene from many-body Green's functions theory with polarizable embedding

Baumeier, B., Rohlfing, M. & Andrienko, D., 12 Aug 2014, In : Journal of Chemical Theory and Computation. 10, 8, p. 3104-3110 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

39 Citations (Scopus)

Parametrization of extended Gaussian disorder models from microscopic charge transport simulations

Kordt, P., Stenzel, O., Baumeier, B., Schmidt, V. & Andrienko, D., 10 Jun 2014, In : Journal of Chemical Theory and Computation. 10, 6, p. 2508-2513 6 p.

Research output: Contribution to journalArticleAcademicpeer-review

21 Citations (Scopus)

Two channels of charge generation in perylene monoimide solid-state dye-sensitized solar cells

Howard, I. A., Meister, M., Baumeier, B., Wonneberger, H., Pschirer, N., Sens, R., Bruder, I., Li, C., Müllen, K., Andrienko, D. & Laquai, F., Jan 2014, In : Advanced Energy Materials. 4, 2, 1300640.

Research output: Contribution to journalArticleAcademicpeer-review

15 Citations (Scopus)
2013

Observing charge dynamics in surface reactions by time-resolved stark effects

Meister, M., Baumeier, B., Pschirer, N., Sens, R., Bruder, I., Laquai, F., Andrienko, D. & Howard, I. A., 9 May 2013, In : Journal of Physical Chemistry C. 117, 18, p. 9171-9177 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

12 Citations (Scopus)
2012

Can lattice models predict the density of states of amorphous organic semiconductors?

May, F., Baumeier, B., Lennartz, C. & Andrienko, D., 25 Sep 2012, In : Physical Review Letters. 109, 13, 136401.

Research output: Contribution to journalArticleAcademicpeer-review

45 Citations (Scopus)

Challenges for in silico design of organic semiconductors

Baumeier, B., May, F., Lennartz, C. & Andrienko, D., 14 Jun 2012, In : Journal of Materials Chemistry. 22, 22, p. 10971-10976 6 p.

Research output: Contribution to journalArticleAcademicpeer-review

48 Citations (Scopus)

Comparative study of microscopic charge dynamics in crystalline acceptor-substituted oligothiophenes

Schrader, M., Fitzner, R., Hein, M., Elschner, C., Baumeier, B., Leo, K., Riede, M., Bäuerle, P. & Andrienko, D., 4 Apr 2012, In : Journal of the American Chemical Society. 134, 13, p. 6052-6056 5 p.

Research output: Contribution to journalArticleAcademicpeer-review

67 Citations (Scopus)

Design rules for charge-transport efficient host materials for phosphorescent organic light-emitting diodes

May, F., Al-Helwi, M., Baumeier, B., Kowalsky, W., Fuchs, E., Lennartz, C. & Andrienko, D., 22 Aug 2012, In : Journal of the American Chemical Society. 134, 33, p. 13818-13822 5 p.

Research output: Contribution to journalArticleAcademicpeer-review

73 Citations (Scopus)

Excited states of dicyanovinyl-substituted oligothiophenes from many-body Green's functions theory

Baumeier, B., Andrienko, D., Ma, Y. & Rohlfing, M., 13 Mar 2012, In : Journal of Chemical Theory and Computation. 8, 3, p. 997-1002 6 p.

Research output: Contribution to journalArticleAcademicpeer-review

68 Citations (Scopus)

Frenkel and charge-transfer excitations in donor-acceptor complexes from many-body green's functions theory

Baumeier, B., Andrienko, D. & Rohlfing, M., 14 Aug 2012, In : Journal of Chemical Theory and Computation. 8, 8, p. 2790-2795 6 p.

Research output: Contribution to journalArticleAcademicpeer-review

74 Citations (Scopus)

Stochastic modeling of molecular charge transport networks

Baumeier, B., Stenzel, O., Poelking, C., Andrienko, D. & Schmidt, V., 16 Nov 2012, In : Physical Review B. 86, 18, 184202.

Research output: Contribution to journalArticleAcademicpeer-review

38 Citations (Scopus)
2011

Erratum : The Goos-Hänchen effect for surface plasmon polaritons (Optics Express)

Huerkamp, F., Leskova, T. A., Maradudin, A. A. & Baumeier, B., 26 Sep 2011, In : Optics Express. 19, 20, p. 18807 1 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
1 Citation (Scopus)
23 Downloads (Pure)

Microscopic simulations of charge transport in disordered organic semiconductors

Rühle, V., Lukyanov, A., May, F., Schrader, M., Vehoff, T., Kirkpatrick, J., Baumeier, B. & Andrienko, D., 11 Oct 2011, In : Journal of Chemical Theory and Computation. 7, 10, p. 3335-3345 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

229 Citations (Scopus)

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

Baumeier, B., Huerkamp, F., Leskova, T. A. & Maradudin, A. A., 12 Jul 2011, In : Physical Review A : Atomic, Molecular and Optical Physics. 84, 1, 013810.

Research output: Contribution to journalArticleAcademicpeer-review

9 Citations (Scopus)

The Goos-Hänchen effect for surface plasmon polaritons

Huerkamp, F., Leskova, T. A., Maradudin, A. A. & Baumeier, B., 1 Aug 2011, In : Optics Express. 19, 16, p. 15483-15489 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
File
7 Citations (Scopus)
215 Downloads (Pure)

Toward quantitative structure-property relationships for charge transfer rates of polycyclic aromatic hydrocarbons

Misra, M., Andrienko, D., Baumeier, B., Faulon, J. L. & Von Lilienfeld, O. A., 9 Aug 2011, In : Journal of Chemical Theory and Computation. 7, 8, p. 2549-2555 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

22 Citations (Scopus)
2010

Charge transport in columnar mesophases of carbazole macrocycles

Vehoff, T., Baumeier, B. & Andrienko, D., 7 Oct 2010, In : Journal of Chemical Physics. 133, 13, 134901.

Research output: Contribution to journalArticleAcademicpeer-review

17 Citations (Scopus)

Charge transport in organic crystals: Role of disorder and topological connectivity

Vehoff, T., Baumeier, B., Troisi, A. & Andrienko, D., 25 Aug 2010, In : Journal of the American Chemical Society. 132, 33, p. 11702-11708 7 p.

Research output: Contribution to journalArticleAcademicpeer-review

130 Citations (Scopus)

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

Baumeier, B., Kirkpatrick, J. & Andrienko, D., 28 Sep 2010, In : Physical Chemistry Chemical Physics. 12, 36, p. 11103-11113 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

122 Citations (Scopus)
2009

Cloaking from surface plasmon polaritons by a circular array of point scatterers

Baumeier, B., Leskova, T. A. & Maradudin, A. A., 9 Dec 2009, In : Physical Review Letters. 103, 24, 246803.

Research output: Contribution to journalArticleAcademicpeer-review

38 Citations (Scopus)
2008

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

Baumeier, B., Krüger, P., Pollmann, J. & Vajenine, G. V., 23 Sep 2008, In : Physical Review B. 78, 12, 9 p., 125111.

Research output: Contribution to journalArticleAcademicpeer-review

22 Citations (Scopus)

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

Krüger, P., Baumeier, B. & Pollmann, J., 29 Feb 2008, In : Physical Review B. 77, 8, 085329.

Research output: Contribution to journalArticleAcademicpeer-review

15 Citations (Scopus)

First-principles investigation of the atomic and electronic structure of the 4H-SiC(1102)-c (2×2) surface

Baumeier, B., Krüger, P. & Pollmann, J., 1 Dec 2008, In : Physical Review B. 78, 24, 245318.

Research output: Contribution to journalArticleAcademicpeer-review

6 Citations (Scopus)
2007

Atomic and electronic structure of BeO and the BeO(10 1̄ 0) surface: An ab initio investigation

Baumeier, B., Krüger, P. & Pollmann, J., 2007, In : Physical Review B. 75, 4, 045323.

Research output: Contribution to journalArticleAcademicpeer-review

31 Citations (Scopus)

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

Baumeier, B., Krüger, P. & Pollmann, J., 6 Nov 2007, In : Physical Review B. 76, 20, 205404.

Research output: Contribution to journalArticleAcademicpeer-review

26 Citations (Scopus)

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

Baumeier, B., Krüger, P. & Pollmann, J., 7 Aug 2007, In : Physical Review B. 76, 8, 085407.

Research output: Contribution to journalArticleAcademicpeer-review

196 Citations (Scopus)
2006

Self-interaction-corrected pseudopotentials for silicon carbide

Baumeier, B., Krüger, P. & Pollmann, J., 2006, In : Physical Review B. 73, 19, 195205.

Research output: Contribution to journalArticleAcademicpeer-review

31 Citations (Scopus)

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

Baumeier, B., Leskova, T. A. & Maradudin, A. A., 1 Apr 2006, In : Journal of Optics A, Pure and Applied Optics. 8, 4

Research output: Contribution to journalArticleAcademicpeer-review

28 Citations (Scopus)