Marian CM - Search Results

1

Simulating the full spin manifold of triplet-pair states in a series of covalently linked TIPS-pentacenes.

Schulz T, Marian CM. Schulz T, et al. Among authors: marian cm. J Comput Chem. 2024 Dec 15;45(32):2727-2738. doi: 10.1002/jcc.27475. Epub 2024 Aug 14. J Comput Chem. 2024. PMID: 39139132

2

Large Inverted Singlet-Triplet Energy Gaps Are Not Always Favorable for Triplet Harvesting: Vibronic Coupling Drives the (Reverse) Intersystem Crossing in Heptazine Derivatives.

Dinkelbach F, Bracker M, Kleinschmidt M, Marian CM. Dinkelbach F, et al. Among authors: marian cm. J Phys Chem A. 2021 Nov 25;125(46):10044-10051. doi: 10.1021/acs.jpca.1c09150. Epub 2021 Nov 10. J Phys Chem A. 2021. PMID: 34756038

3

R2022: A DFT/MRCI Ansatz with Improved Performance for Double Excitations.

Dombrowski DR, Schulz T, Kleinschmidt M, Marian CM. Dombrowski DR, et al. Among authors: marian cm. J Phys Chem A. 2023 Mar 2;127(8):2011-2025. doi: 10.1021/acs.jpca.2c07951. Epub 2023 Feb 17. J Phys Chem A. 2023. PMID: 36799533

4

Polarity-Tunable Luminescence and Intersystem Crossing of a Zinc(II) Diimine Dithiolate Complex.

Putscher M, Marian CM. Putscher M, et al. Among authors: marian cm. J Phys Chem A. 2023 Oct 5;127(39):8073-8082. doi: 10.1021/acs.jpca.3c03410. Epub 2023 Sep 20. J Phys Chem A. 2023. PMID: 37729067

5

Electron affinities and lowest triplet and singlet state properties of para-oligophenylenes (n = 3-5): theory and experiment.

Schulz T, Konieczny P, Dombrowski DR, Metz S, Marian CM, Weinkauf R. Schulz T, et al. Among authors: marian cm. Phys Chem Chem Phys. 2023 Nov 8;25(43):29850-29866. doi: 10.1039/d3cp03153e. Phys Chem Chem Phys. 2023. PMID: 37888782

6

Multiexcitonic and optically bright states in subunits of pentacene crystals: A hybrid DFT/MRCI and molecular mechanics study.

Schulz T, Hédé S, Weingart O, Marian CM. Schulz T, et al. Among authors: marian cm. J Chem Phys. 2024 Apr 14;160(14):144114. doi: 10.1063/5.0203006. J Chem Phys. 2024. PMID: 38597311

7

Quantum chemical investigation of the electronic spectra of the keto, enol, and keto-imine tautomers of cytosine.

Tomić K, Tatchen J, Marian CM. Tomić K, et al. Among authors: marian cm. J Phys Chem A. 2005 Sep 22;109(37):8410-8. doi: 10.1021/jp051510o. J Phys Chem A. 2005. PMID: 16834234

8

The guanine tautomer puzzle: quantum chemical investigation of ground and excited states.

Marian CM. Marian CM. J Phys Chem A. 2007 Mar 1;111(8):1545-53. doi: 10.1021/jp068620v. Epub 2007 Feb 3. J Phys Chem A. 2007. PMID: 17274608

9

Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributions.

Raub S, Marian CM. Raub S, et al. Among authors: marian cm. J Comput Chem. 2007 Jul 15;28(9):1503-1515. doi: 10.1002/jcc.20673. J Comput Chem. 2007. PMID: 17405159

10

Intersystem crossing and characterization of dark states in the pyrimidine nucleobases uracil, thymine, and 1-methylthymine.

Etinski M, Fleig T, Marian CM. Etinski M, et al. Among authors: marian cm. J Phys Chem A. 2009 Oct 29;113(43):11809-16. doi: 10.1021/jp902944a. J Phys Chem A. 2009. PMID: 19670894

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