1. Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons

   • Rebecca J. Chadwick
   • Katherine Wickham
   • Nicholas A. Besley

   Regular Article Open access 25 November 2020 Article: 185

   

2. Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study

   • Iogann Tolbatov
   • Cecilia Coletti
   • Nazzareno Re

   Regular Article Open access 24 November 2020 Article: 184

   

3. Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study

   • Manas Ghara
   • Pratim Kumar Chattaraj

   Regular Article 24 November 2020 Article: 183

   

4. Kinetics theoretical study of the O(³P) + C₂H₆ reaction on an ab initio-based global potential energy surface

   • M. Garcia-Chamorro
   • J. C. Corchado
   • J. Espinosa-Garcia

   Regular Article 23 November 2020 Article: 182

   

5. Elaborating and modulating the excited state intramolecular proton transfer behavior for 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol

   • Xiang Li
   • Yuanyuan Guo
   • Dapeng Yang

   Regular Article 22 November 2020 Article: 181

   

6. Computational study of noncovalent interactions within the various complexes of para aminosalicylic acid and Cr²⁺, Mn⁺, Fe²⁺, Co⁺, Ni²⁺, Cu⁺, Zn²⁺ cations: exploration of the enhancing effect of the cation–π interaction on the intramolecular hydrogen bond

   • Fahimeh Alirezapour
   • Azadeh Khanmohammadi

   Regular Article 21 November 2020 Article: 180

   

7. Comparison of DAFH and FALDI-like approaches

   • David L. Cooper
   • Jurgens H. de Lange
   • Robert Ponec

   Regular Article Open access 21 November 2020 Article: 179

   

8. The eigenvalue problem of one-dimensional Dirac operator

   • Jacek Karwowski
   • Artur Ishkhanyan
   • Andrzej Poszwa

   Regular Article Open access 21 November 2020 Article: 178

9. Many-electron theory based on a similarity transformation and a condensate reference system

   • Alexander Quandt

   Regular Article 20 November 2020 Article: 177

10. QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor

    • Priyanka De
    • Kunal Roy

    Regular Article 17 November 2020 Article: 176

    

11. Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study

    • Duraikannu Gajalakshmi
    • Venkatachalam Tamilmani

    Regular Article 12 November 2020 Article: 175

    

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

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

    Regular Article Open access 09 November 2020 Article: 174