Rehn DR - Search Results

1

Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order.

Fedotov DA, Scott M, Scheurer M, Rehn DR, Dreuw A, Coriani S. Fedotov DA, et al. Among authors: rehn dr. J Chem Phys. 2022 Nov 7;157(17):174109. doi: 10.1063/5.0123030. J Chem Phys. 2022. PMID: 36347705

2

Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: two-photon absorption spectra.

Knippenberg S, Rehn DR, Wormit M, Starcke JH, Rusakova IL, Trofimov AB, Dreuw A. Knippenberg S, et al. Among authors: rehn dr. J Chem Phys. 2012 Feb 14;136(6):064107. doi: 10.1063/1.3682324. J Chem Phys. 2012. PMID: 22360169

3

Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation.

Plasser F, Thomitzni B, Bäppler SA, Wenzel J, Rehn DR, Wormit M, Dreuw A. Plasser F, et al. Among authors: rehn dr. J Comput Chem. 2015 Aug 5;36(21):1609-20. doi: 10.1002/jcc.23975. Epub 2015 Jun 29. J Comput Chem. 2015. PMID: 26119286

4

Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator.

Lefrancois D, Rehn DR, Dreuw A. Lefrancois D, et al. Among authors: rehn dr. J Chem Phys. 2016 Aug 28;145(8):084102. doi: 10.1063/1.4961298. J Chem Phys. 2016. PMID: 27586899

5

Benchmarking Post-Hartree-Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches.

Knippenberg S, Gieseking RL, Rehn DR, Mukhopadhyay S, Dreuw A, Brédas JL. Knippenberg S, et al. Among authors: rehn dr. J Chem Theory Comput. 2016 Nov 8;12(11):5465-5476. doi: 10.1021/acs.jctc.6b00615. Epub 2016 Oct 17. J Chem Theory Comput. 2016. PMID: 27715035

6

Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach.

Rehn DR, Dreuw A, Norman P. Rehn DR, et al. J Chem Theory Comput. 2017 Nov 14;13(11):5552-5559. doi: 10.1021/acs.jctc.7b00636. Epub 2017 Oct 12. J Chem Theory Comput. 2017. PMID: 28937757

7

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach.

Orms N, Rehn DR, Dreuw A, Krylov AI. Orms N, et al. Among authors: rehn dr. J Chem Theory Comput. 2018 Feb 13;14(2):638-648. doi: 10.1021/acs.jctc.7b01012. Epub 2018 Jan 16. J Chem Theory Comput. 2018. PMID: 29268010

8

Hodecker M, Rehn DR, Dreuw A, Höfener S. Hodecker M, et al. Among authors: rehn dr. J Chem Phys. 2019 Apr 28;150(16):164125. doi: 10.1063/1.5093606. J Chem Phys. 2019. PMID: 31042876

9

Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory.

Rehn DR, Dreuw A. Rehn DR, et al. J Chem Phys. 2019 May 7;150(17):174110. doi: 10.1063/1.5085117. J Chem Phys. 2019. PMID: 31067896

10

Algebraic-diagrammatic construction scheme for the polarization propagator including ground-state coupled-cluster amplitudes. I. Excitation energies.

Hodecker M, Dempwolff AL, Rehn DR, Dreuw A. Hodecker M, et al. Among authors: rehn dr. J Chem Phys. 2019 May 7;150(17):174104. doi: 10.1063/1.5081663. J Chem Phys. 2019. PMID: 31067906

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