Neugebauer J - Search Results

1

Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory.

Käfer S, Niemeyer N, Tölle J, Neugebauer J. Käfer S, et al. Among authors: neugebauer j. J Chem Theory Comput. 2024 Mar 26;20(6):2475-2490. doi: 10.1021/acs.jctc.3c01365. Epub 2024 Mar 7. J Chem Theory Comput. 2024. PMID: 38450637

2

Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation.

König C, Schlüter N, Neugebauer J. König C, et al. Among authors: neugebauer j. J Chem Phys. 2013 Jan 21;138(3):034104. doi: 10.1063/1.4774117. J Chem Phys. 2013. PMID: 23343265

In subsystem time-dependent density functional theory (TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007)] localized excitations are used to calculate delocalized excitations in large chromophore aggregates. ...

In subsystem time-dependent density functional theory (TDDFT) [J. Neugebauer, J. Chem. Phys. 126, 134116 (2007)] locali …

3

Describing long-range charge-separation processes with subsystem density-functional theory.

Solovyeva A, Pavanello M, Neugebauer J. Solovyeva A, et al. Among authors: neugebauer j. J Chem Phys. 2014 Apr 28;140(16):164103. doi: 10.1063/1.4871301. J Chem Phys. 2014. PMID: 24784249

4

Excitation energies from frozen-density embedding with accurate embedding potentials.

Artiukhin DG, Jacob CR, Neugebauer J. Artiukhin DG, et al. Among authors: neugebauer j. J Chem Phys. 2015 Jun 21;142(23):234101. doi: 10.1063/1.4922429. J Chem Phys. 2015. PMID: 26093544

5

A Local Variant of the Conductor-Like Screening Model for Fragment-Based Electronic-Structure Methods.

Goez A, Neugebauer J. Goez A, et al. Among authors: neugebauer j. J Chem Theory Comput. 2015 Nov 10;11(11):5277-90. doi: 10.1021/acs.jctc.5b00832. Epub 2015 Oct 22. J Chem Theory Comput. 2015. PMID: 26574322

6

State-Specific Embedding Potentials for Excitation-Energy Calculations.

Daday C, König C, Valsson O, Neugebauer J, Filippi C. Daday C, et al. Among authors: neugebauer j. J Chem Theory Comput. 2013 May 14;9(5):2355-67. doi: 10.1021/ct400086a. Epub 2013 Apr 22. J Chem Theory Comput. 2013. PMID: 26583726

7

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings.

Neugebauer J, Curutchet C, Muñoz-Losa A, Mennucci B. Neugebauer J, et al. J Chem Theory Comput. 2010 Jun 8;6(6):1843-51. doi: 10.1021/ct100138k. J Chem Theory Comput. 2010. PMID: 26615844

8

No need for external orthogonality in subsystem density-functional theory.

Unsleber JP, Neugebauer J, Jacob CR. Unsleber JP, et al. Among authors: neugebauer j. Phys Chem Chem Phys. 2016 Aug 3;18(31):21001-9. doi: 10.1039/c6cp00332j. Phys Chem Chem Phys. 2016. PMID: 26878703

9

Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method.

Goez A, Neugebauer J. Goez A, et al. Among authors: neugebauer j. J Chem Theory Comput. 2016 Oct 11;12(10):4843-4855. doi: 10.1021/acs.jctc.6b00590. Epub 2016 Sep 26. J Chem Theory Comput. 2016. PMID: 27667289

10

Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory.

Böckers M, Neugebauer J. Böckers M, et al. Among authors: neugebauer j. J Chem Phys. 2018 Aug 21;149(7):074102. doi: 10.1063/1.5040233. J Chem Phys. 2018. PMID: 30134677

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

397 results

Search Page