1. Dative versus electron-sharing bonding in N-imides and phosphane imides R3ENX and relative energies of the R2EN(X)R isomers (E = N, P; R = H, Cl, Me, Ph; X = H, F, Cl);Molecular Physics;2018-11-03
2. OpenPathSampling: A Python Framework for Path Sampling Simulations. 2. Building and Customizing Path Ensembles and Sample Schemes;Journal of Chemical Theory and Computation;2018-10-25
3. Synthesis, X-ray structure, in silico calculation, and carbonic anhydrase inhibitory properties of benzylimidazole metal complexes;Journal of Enzyme Inhibition and Medicinal Chemistry;2018-01-01
4. Cell wall permeability assisted virtual screening to identify potential direct InhA inhibitors of Mycobacterium tuberculosis and their biological evaluation;Journal of Biomolecular Structure and Dynamics;2017-10-20
5. Molecular clusters Cs3X3 and Cs4X4 (X = Br, I): Quantum chemical study of structure and thermodynamic properties;Cogent Chemistry;2016-05-30