1. Theoretical insights into benzophenone pollutants removal from aqueous solutions using graphene oxide nanosheets

   • Samaneh Fazli
   • Foad Buazar
   • Abdolkarim Matroudi

   Research 01 December 2023 Article: 134

   

2. Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy

   • Marco Mendolicchio

   Research Open access 29 November 2023 Article: 133

   

3. Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway

   • Ekaterina P. Kozhanova
   • Yakov D. Samuilov
   • Alexander Y. Samuilov

   Research 25 November 2023 Article: 132

   

4. QTAIM based descriptors for the classification of acrylates

   • David A. Rincón
   • Ana J. Escorcia
   • Martha C. Daza

   Research Open access 22 November 2023 Article: 131

   

5. Effect of Ge-doping on the adsorption of anions (F⁻, Cl⁻, Br⁻) onto the outer surface of boron nitride nanotube: a DFT study

   • Marziyeh Mohammadi
   • Fahimeh Alirezapour
   • Azadeh Khanmohammadi

   Research 15 November 2023 Article: 130

   

6. Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory

   • Haydar Mohammad-Salim
   • Asmita Mondal
   • Nivedita Acharjee

   Research 15 November 2023 Article: 129

   

7. The B₃S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach

   • Mohamed J. Saadh
   • Manal A. Abbood
   • Ali Majdi

   Research 14 November 2023 Article: 128

   

8. The lowest singlet states of hexatriene revisited

   • Riccardo Guareschi
   • Celestino Angeli

   Research Open access 13 November 2023 Article: 127

   

9. Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies

   • Sumit Kumar
   • Sumit Kumar Panja

   Research 13 November 2023 Article: 126

   

10. On the study of dye-sensitized solar cells with high light harvesting efficiency and correlation of its chemical reactivity parameters with overall performance

    • Harkishan Dua
    • Savaş Kaya
    • Utpal Sarkar

    Research 10 November 2023 Article: 125

    

11. Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges

    • Saulo A. Vázquez
    • Emilio Martínez-Núñez
    • Thomas J. Preston

    Research 09 November 2023 Article: 124

    

12. A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion

    • Kevin Issler
    • Roland Mitric
    • Jens Petersen

    Research Open access 08 November 2023 Article: 123

    

13. Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study

    • Usha Mandal
    • Shashanka Shekhar Samanta
    • Ajay Misra

    Research 08 November 2023 Article: 122