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2. Zhao, J.; Li, W.; Aslanzadeh, S. A, A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer. Journal of Molecular Modeling 2021, 27(2).

3. Yasar, S.; Hosseinian, A.; Ebadi, A.; Ahmadi, S.; Ebrahimiasl, S.; Kumar, A, A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube. Structural Chemistry 2021.

4. Yang, Q.; Zhou, B.; Li, Q.; Scheiner, S, Weak sigma-Hole Triel Bond between C5H5Tr (Tr=B, Al, Ga) and Haloethyne: Substituent and Cooperativity Effects. Chemphyschem 2021, 22(5), 481-487.

5. Yang, Q.; Li, Q.; Scheiner, S, Diboron Bonds Between BX3 (X=H, F, CH3) and BYZ(2) (Y=H, F; Z=CO, N-2, CNH). Chemphyschem 2021, 22(14), 1461-1469.

6. Wysokinski, R.; Zierkiewicz, W.; Michalczyk, M.; Scheiner, S, Crystallographic and Theoretical Evidences of Anion...Anion interaction. Chemphyschem 2021, 22(9), 818-821.

7. Wysokinski, R.; Zierkiewicz, W.; Michalczyk, M.; Scheiner, S, AnionMIDLINE HORIZONTAL ELLIPSISanion (MX3-)(2) dimers (M = Zn, Cd, Hg; X = Cl, Br, I) in different environments. Physical Chemistry Chemical Physics 2021, 23(25), 13853-13861.

8. Wang, X.; Li, B.; Li, Y.; Wang, H.; Ni, Y.; Wang, H, The influence of monomer deformation on triel and tetrel bonds between TrR3/TR4 (Tr = Al, Ga, In; T = Si, Ge, Sn) and N-base (N-base = HCN, NH3, CN-). Computational and Theoretical Chemistry 2021.

9. Wang, R.; Xiao, B.; Li, W.; Li, Q, Cooperative effects between triel and halogen bonds in complexes of pyridine derivatives: An opposite effect of the nitrogen oxidation on triel and halogen bonds. International Journal of Quantum Chemistry 2021, 121(2).

10. Wang, R.; Luo, C.; Li, Q.; Scheiner, S, Unusual substituent effects in the Tr center dot center dot center dot Te triel bond. International Journal of Quantum Chemistry 2021, 121(6).

11. Veccham, S. P.; Lee, J.; Mao, Y.; Horn, P. R.; Head-Gordon, M, A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies. Physical Chemistry Chemical Physics 2021, 23(2), 928-943.

12. Taamalli, S.; Pitonak, M.; Dibble, T. S.; Cernusak, I.; Louis, F, Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest. Journal of Physical Chemistry A 2021, 125(26), 5819-5828.

13. Spicher, S.; Caldeweyher, E.; Hansen, A.; Grimme, S, Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions. Physical Chemistry Chemical Physics 2021, 23(20), 11635-11648.

14. Spackman, P. R.; Turner, M. J.; McKinnon, J. J.; Wolff, S. K.; Grimwood, D. J.; Jayatilaka, D.; Spackman, M. A, CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis o molecular crystals. Journal of Applied Crystallography 2021. 1006-1011.

15. Shen, S.; Jing, X.; Zhang, X.; Li, X.; Zeng, Y, The competition and cooperativity of hydrogen/halogen bond and pi-hole bond involving the heteronuclear ethylene analogues. Journal of Computational Chemistry 2021, 42(13), 908-916.

16. Rosner, D.; Clark, J, Formulations for Bacteriophage Therapy and the Potential Uses of Immobilization. Pharmaceuticals 2021, 14(4).

17. Pinheiro, D.; Pineiro, M.; Galvao, A. M.; Seixas de Melo, J. S, Deep in blue with green chemistry: influence of solvent and chain length on the behaviour of N- and N,N '- alkyl indigo derivatives. Chemical Science 2021, 12(1), 303-313.

18. Petelski, A. N.; Marquez, J.; Pamies, S. C.; Sosa, G. L.; Peruchena, N. M, Understanding the Chloride Affinity of Barbiturates for Anion Receptor Design. Chemphyschem 2021, 22(7), 665-674.

19. Patra, S. G.; Mondal, T, Interplay of Huckel and Mobius Aromaticity in Metal-Metal Quintuple Bonded Complexes of Cr, Mo, and W with Amidinate Ligand: Ab initio DFT and Multireference Analysis**. Chemphyschem 2021, 22(3), 298-311.

20. Pathak, A. K.; Samanta, A. K, An ab initio study on the structure, energetics and spectra of F(CO2)(n)(-): the observation on the strong F-CO2 bond. New Journal of Chemistry 2021, 45(15), 6872-6879.