Fransson T - Search Results

1

Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

Fransson T, Coriani S, Christiansen O, Norman P. Fransson T, et al. J Chem Phys. 2013 Mar 28;138(12):124311. doi: 10.1063/1.4795835. J Chem Phys. 2013. PMID: 23556727

2

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory.

Coriani S, Fransson T, Christiansen O, Norman P. Coriani S, et al. Among authors: fransson t. J Chem Theory Comput. 2012 May 8;8(5):1616-28. doi: 10.1021/ct200919e. Epub 2012 Apr 9. J Chem Theory Comput. 2012. PMID: 26593655

3

Requirements of first-principles calculations of X-ray absorption spectra of liquid water.

Fransson T, Zhovtobriukh I, Coriani S, Wikfeldt KT, Norman P, Pettersson LG. Fransson T, et al. Phys Chem Chem Phys. 2016 Jan 7;18(1):566-83. doi: 10.1039/c5cp03919c. Epub 2015 Nov 30. Phys Chem Chem Phys. 2016. PMID: 26619162 Free article.

4

Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

Fransson T, Saue T, Norman P. Fransson T, et al. J Chem Theory Comput. 2016 May 10;12(5):2324-34. doi: 10.1021/acs.jctc.6b00030. Epub 2016 Apr 6. J Chem Theory Comput. 2016. PMID: 26977532

5

K- and L-edge X-ray absorption spectrum calculations of closed-shell carbon, silicon, germanium, and sulfur compounds using damped four-component density functional response theory.

Fransson T, Burdakova D, Norman P. Fransson T, et al. Phys Chem Chem Phys. 2016 May 21;18(19):13591-603. doi: 10.1039/c6cp00561f. Epub 2016 May 3. Phys Chem Chem Phys. 2016. PMID: 27136720

6

Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water.

Zhovtobriukh I, Besley NA, Fransson T, Nilsson A, Pettersson LGM. Zhovtobriukh I, et al. Among authors: fransson t. J Chem Phys. 2018 Apr 14;148(14):144507. doi: 10.1063/1.5009457. J Chem Phys. 2018. PMID: 29655333 Free article.

7

Complex excited state polarizabilities in the ADC/ISR framework.

Scheurer M, Fransson T, Norman P, Dreuw A, Rehn DR. Scheurer M, et al. Among authors: fransson t. J Chem Phys. 2020 Aug 21;153(7):074112. doi: 10.1063/5.0012120. J Chem Phys. 2020. PMID: 32828100

8

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. 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.

9

Using core-hole reference states for calculating X-ray photoelectron and emission spectra.

Dreuw A, Fransson T. Dreuw A, et al. Among authors: fransson t. Phys Chem Chem Phys. 2022 May 11;24(18):11259-11267. doi: 10.1039/d2cp00584k. Phys Chem Chem Phys. 2022. PMID: 35481477

10

Core-hole delocalization for modeling x-ray spectroscopies: A cautionary tale.

Brumboiu IE, Fransson T. Brumboiu IE, et al. Among authors: fransson t. J Chem Phys. 2022 Jun 7;156(21):214109. doi: 10.1063/5.0088195. J Chem Phys. 2022. PMID: 35676123

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