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

Articles (11 in this collection)

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

   Authors (first, second and last of 5)

   • Dennis F. Dinu
   • Maren Podewitz
   • Klaus R. Liedl

   • Content type: Regular Article
   • Open Access
   • Published: 09 November 2020

   • Article: 174

   

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

   Authors

   • Michal Malček
   • Lukáš Bučinský

   • Content type: Regular Article
   • Published: 22 October 2020

   • Article: 167

   

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

   Authors

   • Á. Margócsy
   • Á. Szabados

   • Content type: Regular Article
   • Open Access
   • Published: 19 August 2020

   • Article: 150

   

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

   Authors (first, second and last of 4)

   • Aurora Ponzi
   • Marin Sapunar
   • Piero Decleva

   • Content type: Regular Article
   • Published: 27 July 2020

   • Article: 137

   

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

   Authors

   • Silvia Kozáková
   • Ivan Černušák

   • Content type: Regular Article
   • Published: 20 July 2020

   • Article: 134

   

6. Photochemical activation of carbon dioxide in Mg⁺(CO₂)(H₂O)_0,1

   Authors (first, second and last of 5)

   • Tobias F. Pascher
   • Erik Barwa
   • Milan Ončák

   • Content type: Regular Article
   • Open Access
   • Published: 04 July 2020

   • Article: 127

   

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

   Authors

   • Maja Gruden
   • Matija Zlatar

   • Content type: Regular Article
   • Published: 02 July 2020

   • Article: 126

   

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

   Authors (first, second and last of 6)

   • Dhanashree Hallooman
   • Mar Ríos-Gutiérrez
   • Ponnadurai Ramasami

   • Content type: Regular Article
   • Published: 27 June 2020

   • Article: 124

   

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

   Authors

   • Adam Kubas

   • Content type: Regular Article
   • Open Access
   • Published: 22 June 2020

   • Article: 120

   

10. Benchmarking lattice energy of a model 1D molecular HF crystal

    Authors (first, second and last of 4)

    • Roman Fanta
    • Vladimír Kolesár
    • Matúš Dubecký

    • Content type: Letter
    • Published: 30 April 2020

    • Article: 89

    

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

    Authors (first, second and last of 6)

    • Sebastian Mai
    • Maximilian F. S. J. Menger
    • Leticia González

    • Content type: Regular Article
    • Open Access
    • Published: 17 March 2020

    • Article: 65