17th Central European Symposium on Theoretical Chemistry (CESTC 2019)

ISSN: 1432-881X (Print) 1432-2234 (Online)

In this topical collection (11 articles)

  1. Regular Article

    On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations

    Dennis F. Dinu, Maren Podewitz, Hinrich Grothe… Article:174
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  2. No Access

    Regular Article

    On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study

    Michal Malček, Lukáš Bučinský Article:167

  3. Regular Article

    Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method

    Á. Margócsy, Á. Szabados Article:150
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  4. No Access

    Regular Article

    Photoionization of pyrrole from the \(B_2\) state: a computational study on the effects of Rydberg–valence mixing

    Aurora Ponzi, Marin Sapunar, Nađa Došlić, Piero Decleva Article:137

  5. No Access

    Regular Article

    Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations

    Silvia Kozáková, Ivan Černušák Article:134

  6. Regular Article

    Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)0,1

    Tobias F. Pascher, Erik Barwa, Christian van der Linde… Article:127
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  7. No Access

    Regular Article

    What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?

    Maja Gruden, Matija Zlatar Article:126

  8. No Access

    Regular Article

    A molecular electron density theory study of the [3 + 2] cycloaddition reaction of 1,4-diphosphorinium-3-olates with methyl acrylate and methyl methacrylate

    Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman… Article:124

  9. Regular Article

    Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques

    Adam Kubas Article:120
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  10. No Access

    Letter

    Benchmarking lattice energy of a model 1D molecular HF crystal

    Roman Fanta, Vladimír Kolesár, Ján Šimunek, Matúš Dubecký Article:89

  11. Regular Article

    Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO) \(_3\) (Dmp)(His124)(Trp122)] \(^+\) in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study

    Sebastian Mai, Maximilian F. S. J. Menger, Marco Marazzi… Article:65
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