Lv5
1462 积分 2023-10-25 加入
Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA
13天前
已关闭
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment
13天前
已完结
Comparative Analysis of Nickel–Phosphine Complexes with Cumulated Double Bond Ligands: Structural Insights and Electronic Interactions via ETS-NOCV and QTAIM Approaches
13天前
已完结
σ-Donation and π-Backdonation Effects in Dative Bonds of Main-Group Elements
13天前
已完结
High-valent actinyl (AnO2; An = U, Np and Pu) complexation with TEtraQuinoline (TEQ) ligand – a DFT study
13天前
已完结
Conformation-Associated C···dz2-PtII Tetrel Bonding: The Case of Cyclometallated Platinum(II) Complex with 4-Cyanopyridyl Urea Ligand
13天前
已完结
Ab initio investigation on the mechanism of SO2 activation by P/B intermolecular frustrated Lewis pairs
13天前
已完结
Dichotomy of π-stacking-directing noncovalent forces in organic–inorganic planar assemblies: the case of halo-substituted benzoquinones π-stacked with a platinum(ii) square-plane
13天前
已完结
Photoresponsive Ru Complex–Gold Nanoparticle Hybrids for Theranostics: A Theoretical Study of Electronic Structure and Luminescence-Based Detection
13天前
已完结
Cooperative small molecule activation by apolar and weakly polar bonds through the lens of a suitable computational protocol
13天前
已完结
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