DFT insight into Hashmi phenol synthesis catalyzed by Au single-walled nanotubes: mechanism and charge effect Xiao YanYafei LuoJianping Hu Regular Article 15 January 2021 Article: 12
Study of self-assembly system of norfloxacin molecularly imprinted polymers based on simulated design Xiaoshuang WangWensi ZhaoRuifa Jin Regular Article 15 January 2021 Article: 11
Sodium isocyanide–Helium potential energy surface and astrophysical applications C. GharbiY. AjiliM. Hochlaf Regular Article 13 January 2021 Article: 10
Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions L. Leherte Regular Article 13 January 2021 Article: 9
Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase Jéssica Boreli dos Reis LinoMateus Aquino GonçalvesTeodorico Castro Ramalho Regular Article 12 January 2021 Article: 8
Electrostatic potentials at the nuclei of atoms and molecules Peter PolitzerJane S. Murray Regular Article 12 January 2021 Article: 7
The mechanism studies of catalytic chemoselective conjugate addition of amino alcohols to α,β-unsaturated ester Peilin HanHuijuan HanChunhui Liu Regular Article 11 January 2021 Article: 6
Tuning the electronic effects in designing ligands for the inhibition of rotamase activity of FK506 binding protein Padmaja D. WakchaureBishwajit Ganguly Regular Article 10 January 2021 Article: 5
Understanding the regioselectivity of the copper(I)- and ruthenium(II)- catalyzed [3 + 2] cycloadditions of azido derivative of ribose with terminal alkyne: a theoretical study Youcef YousfiWafaa BenchoukSidi Mohamed Mekelleche Regular Article 05 January 2021 Article: 4
The role of the phosphorus lone pair in the low-energy binuclear phospholyl vanadium carbonyl structures: comparison with cyclopentadienyl analogues Wenqian ChenJun YanR. Bruce King Regular Article 03 January 2021 Article: 3
Excitation energies through Becke’s exciton model within a Cartesian-grid KS DFT Abhisek GhosalTarun GuptaAmlan K. Roy Regular Article 03 January 2021 Article: 2
Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective Haydar A. Mohammad-SalimNivedita AcharjeeHassan H. Abdallah Regular Article 03 January 2021 Article: 1