1. Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols

   • L. Mammino

   Regular Article 09 August 2019 Article: 103

   

2. On the effect of charge and spin in He^(q)@X_nZ_12−nH ₁₂ ^{( n−2)} molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1}

   • Josep M. Oliva-Enrich
   • Douglas J. Klein

   Regular Article 09 August 2019 Article: 102

   

3. Molecular structure, QTAIM and bonding character of cation–π interactions of mono- and divalent metal cations (Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺ and Ca²⁺) with drug of acetaminophen

   • Marziyeh Mohammadi
   • Azadeh Khanmohammadi

   Regular Article 08 August 2019 Article: 101

   

4. A DFT and TD-DFT study of ESIPT-mediated NLO switching and UV absorption by 2-(2′-hydroxy-5′-methylphenyl)benzotriazole

   • Numbonui Stanley Tasheh
   • Nyiang Kennet Nkungli
   • Julius Numbonui Ghogomu

   Regular Article 06 August 2019 Article: 100

   

5. The possibility of cadmium extraction to the ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate in the presence of hydrochloric acid: a molecular dynamics study of the water–IL interface

   • Zeinab Pouramini
   • Ali Mohebbi
   • Mohammad H. Kowsari

   Regular Article 05 August 2019 Article: 99

   

6. On the reductive hydrogenation process of gas-phase metal dioxides: H₂ activation or reduction of the metal center, what is more important?

   • Patricio González-Navarrete
   • Monica Calatayud

   Regular Article 02 August 2019 Article: 98

   

7. On the formation of propylene oxide from propylene in space: gas-phase reactions

   • Enrico Bodo
   • Giulia Bovolenta
   • Riccardo Spezia

   Regular Article 02 August 2019 Article: 97

   

8. Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets

   • Emanuele Coccia
   • Eleonora Luppi

   Letter 01 August 2019 Article: 96

   

9. DFT calculations in periodic boundary conditions of gas-phase acidities and of transition-metal anionic clusters: case study with carboxylate-stabilized ruthenium clusters

   • Roberto González Gómez
   • Iker del Rosal
   • Romuald Poteau

   Regular Article 31 July 2019 Article: 95

   

10. Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy

    • Antonio J. Banegas-Luna
    • Jorge Peña-García
    • José P. Cerón-Carrasco

    Regular Article 30 July 2019 Article: 94