Dreuw A - Search Results

1

XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions.

Fransson T, Brumboiu IE, Vidal ML, Norman P, Coriani S, Dreuw A. Fransson T, et al. Among authors: dreuw a. J Chem Theory Comput. 2021 Mar 9;17(3):1618-1637. doi: 10.1021/acs.jctc.0c01082. Epub 2021 Feb 5. J Chem Theory Comput. 2021. PMID: 33544612 Free PMC article.

2

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

3

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

4

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.

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: 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

6

Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order.

Prager S, Zech A, Wesolowski TA, Dreuw A. Prager S, et al. Among authors: dreuw a. J Chem Theory Comput. 2017 Oct 10;13(10):4711-4725. doi: 10.1021/acs.jctc.7b00461. Epub 2017 Sep 28. J Chem Theory Comput. 2017. PMID: 28862857

7

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. Among authors: dreuw a. 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

8

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.

Plasser F, Mewes SA, Dreuw A, González L. Plasser F, et al. Among authors: dreuw a. J Chem Theory Comput. 2017 Nov 14;13(11):5343-5353. doi: 10.1021/acs.jctc.7b00718. Epub 2017 Oct 17. J Chem Theory Comput. 2017. PMID: 28972759

9

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: dreuw a. 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

10

Benchmarking Excited-State Calculations Using Exciton Properties.

Mewes SA, Plasser F, Krylov A, Dreuw A. Mewes SA, et al. Among authors: dreuw a. J Chem Theory Comput. 2018 Feb 13;14(2):710-725. doi: 10.1021/acs.jctc.7b01145. Epub 2018 Jan 31. J Chem Theory Comput. 2018. PMID: 29323887

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