Dreuw A - Search Results

1

Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems.

Scheurer M, Herbst MF, Reinholdt P, Olsen JMH, Dreuw A, Kongsted J. Scheurer M, et al. Among authors: dreuw a. J Chem Theory Comput. 2018 Sep 11;14(9):4870-4883. doi: 10.1021/acs.jctc.8b00576. Epub 2018 Aug 22. J Chem Theory Comput. 2018. PMID: 30086234

2

The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking.

Harbach PH, Wormit M, Dreuw A. Harbach PH, et al. Among authors: dreuw a. J Chem Phys. 2014 Aug 14;141(6):064113. doi: 10.1063/1.4892418. J Chem Phys. 2014. PMID: 25134557

3

Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz.

Lefrancois D, Wormit M, Dreuw A. Lefrancois D, et al. Among authors: dreuw a. J Chem Phys. 2015 Sep 28;143(12):124107. doi: 10.1063/1.4931653. J Chem Phys. 2015. PMID: 26428996

4

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator.

Wenzel J, Wormit M, Dreuw A. Wenzel J, et al. Among authors: dreuw a. J Chem Theory Comput. 2014 Oct 14;10(10):4583-98. doi: 10.1021/ct5006888. J Chem Theory Comput. 2014. PMID: 26588152

5

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model.

Tuna D, Lefrancois D, Wolański Ł, Gozem S, Schapiro I, Andruniów T, Dreuw A, Olivucci M. Tuna D, et al. Among authors: dreuw a. J Chem Theory Comput. 2015 Dec 8;11(12):5758-81. doi: 10.1021/acs.jctc.5b00022. Epub 2015 Nov 13. J Chem Theory Comput. 2015. PMID: 26642989

6

Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach.

Wenzel J, Dreuw A. Wenzel J, et al. Among authors: dreuw a. J Chem Theory Comput. 2016 Mar 8;12(3):1314-30. doi: 10.1021/acs.jctc.5b01161. Epub 2016 Feb 17. J Chem Theory Comput. 2016. PMID: 26845396

7

Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.

Hodecker M, Biczysko M, Dreuw A, Barone V. Hodecker M, et al. Among authors: dreuw a. J Chem Theory Comput. 2016 Jun 14;12(6):2820-33. doi: 10.1021/acs.jctc.6b00121. Epub 2016 May 26. J Chem Theory Comput. 2016. PMID: 27159495 Free PMC article.

8

First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.

Prager S, Zech A, Aquilante F, Dreuw A, Wesolowski TA. Prager S, et al. Among authors: dreuw a. J Chem Phys. 2016 May 28;144(20):204103. doi: 10.1063/1.4948741. J Chem Phys. 2016. PMID: 27250275

9

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: dreuw a. J Chem Phys. 2016 Aug 28;145(8):084102. doi: 10.1063/1.4961298. J Chem Phys. 2016. PMID: 27586899

10

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: dreuw a. 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

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