1. Steric effects from the perspective of Pauli energy

   • Malihe Azizi
   • Mojtaba Alipour

   Research 05 May 2023 Article: 54

   

2. Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities

   • Riccardo Conte
   • Chiara Aieta
   • Michele Ceotto

   Research Open access 04 May 2023 Article: 53

   

3. A kinetic perspective of charge transfer reactions: the downfall of hard/soft acid/base interactions

   • Ramón Alain Miranda-Quintana

   Research 30 April 2023 Article: 52

4. Structure-aromaticity-spectroscopy relationship in conjugated polymers

   • Masiyappan Karuppusamy
   • Shyam Vinod Kumar Panneer
   • Venkatesan Subramanian

   Research 28 April 2023 Article: 51

   

5. The geometry of calix[3]pyrrole and the formation of the calix[3]pyrrole·F⁻ complex in solution

   • Ranajit Saha
   • Jenny Pirillo
   • Yuh Hijikata

   Research 26 April 2023 Article: 50

   

6. Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with OH radicals in fuel cells: addition–elimination reactions and acid catalyzed water elimination

   • Jonathan E. Stevens
   • Courtney M. Pefley
   • Nikolina Ognanovich

   Research Open access 25 April 2023 Article: 49

   

7. Design of a few end-capped donor–acceptor inorganic–organic hybrid Nickel dithiolene derivatives for efficient NLO response

   • Prokash Ghosh
   • Manoj Majumder
   • Anirban Misra

   Research 22 April 2023 Article: 48

   

8. Quantum chaos in atoms and molecules under strong external fields

   • Mainak Sadhukhan
   • B. M. Deb

   Research 21 April 2023 Article: 47

   

9. Density functional theoretical assessment of titanium metal for adsorption of hydrogen, deuterium and tritium isotopes

   • Anil Boda
   • Nirbhay Chandorkar
   • Sk. Musharaf Ali

   Research 20 April 2023 Article: 46

   

10. Halogen bonding: a designer strategy for graphyne-like two-dimensional architectures

    • Anto James
    • Rotti Srinivasamurthy Swathi

    Research 20 April 2023 Article: 45

    

11. Thermodynamic response functions and Stokes-Einstein breakdown in superheated water under gigapascal pressure

    • Shivam Dueby
    • Archita Maiti
    • Snehasis Daschakraborty

    Research 20 April 2023 Article: 44

    

12. Structure and dynamics of a glucose-based cryoprotectant mixture: a computer simulation study

    • Dhrubajyoti Maji
    • Narayan Chandra Maity
    • Ranjit Biswas

    Research 19 April 2023 Article: 43

    

13. Non-covalent interactions in polymorphs of urea under pressure

    • Gerardo Padilla-Bernal
    • Jorge Gutiérrez-Flores
    • Rubicelia Vargas

    Regular Article 17 April 2023 Article: 42

    

14. Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction

    • Priya Das
    • Biswajit Ball
    • Pranab Sarkar

    Research 15 April 2023 Article: 41

    

15. Aromaticity of Cope and Claisen rearrangements

    • Thiago S. Castro
    • Guilherme F. Martins
    • Daví A. C. Ferreira

    Regular Article 13 April 2023 Article: 40