Theoretical Studies of the Aluminum–Water Clusters Al(H2O)nand Their Ions [Al(H2O)n]+

1993 ◽  
Vol 66 (11) ◽  
pp. 3245-3252 ◽  
Author(s):  
Hidekazu Watanabe ◽  
Masaharu Aoki ◽  
Suehiro Iwata
Keyword(s):  
Water Clusters ◽  
Theoretical Studies

Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations

2015 ◽  
Vol 17 (19) ◽  
pp. 12698-12707 ◽  
Author(s):  
Zu-Yong Gong ◽  
Sai Duan ◽  
Guangjun Tian ◽  
Jun Jiang ◽  
Xin Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectra ◽  
Density Functional ◽  
Water Clusters ◽  
Theoretical Studies ◽  
Deuterated Water ◽  
Functional Theory

We performed systematic theoretical studies on small anionic water/deuterated water clusters W/D−n=2–6 at both density functional theory (B3LYP) and wavefunction theory (MP2) levels.

Search for Stable Anions of Uracil−Water Clusters. Ab Initio Theoretical Studies

1997 ◽  
Vol 101 (48) ◽  
pp. 9152-9156 ◽  
Author(s):  
Johan Smets ◽  
Dayle M. A. Smith ◽  
Yasser Elkadi ◽  
Ludwik Adamowicz
Keyword(s):  
Ab Initio ◽  
Water Clusters ◽  
Theoretical Studies

Adipato bridged novel hexanuclear Cu(ii) and polymeric Co(ii) coordination compounds involving cooperative supramolecular assemblies and encapsulated guest water clusters in a square grid host: antiproliferative evaluation and theoretical studies

2020 ◽  
Vol 49 (28) ◽  
pp. 9863-9881 ◽  
Author(s):  
Hiren Nath ◽  
Debajit Dutta ◽  
Pranay Sharma ◽  
Antonio Frontera ◽  
Akalesh K. Verma ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Coordination Compounds ◽  
Water Clusters ◽  
Supramolecular Assemblies ◽  
Ros Generation ◽  
Theoretical Studies ◽  
Square Grid

Novel adipato bridged Cu(ii) and Co(ii) complexes synthesized by considering cytotoxicity, apoptosis, ROS generation, molecular docking and pharmacophore features.

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