scholarly journals Ab-initio computational study of noncovalent interaction between peptide and alkaline metal ions on HF/6-31 G** level

2018 ◽  
Author(s):  
Parsaoran Siahaan ◽  
Rinaldy Christian ◽  
Anisa Nur Fauziah ◽  
Dwi Hudiyanti ◽  
Vivitri Dewi Prasasty
Keyword(s):  
Metal Ions ◽  
Ab Initio ◽  
Computational Study ◽  
Noncovalent Interaction ◽  
Alkaline Metal

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Ab Initio Computational Study of the Allenyl Cope Rearrangement ofsyn-7-Allenylnorbornene

1999 ◽  
Vol 121 (51) ◽  
pp. 12029-12034 ◽  
Author(s):  
James A. Duncan ◽  
Joseph K. Azar ◽  
J. Callan Beathe ◽  
Scott R. Kennedy ◽  
Carolyn M. Wulf
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Cope Rearrangement

STRUCTURAL FEATURES, COMPUTATIONAL STUDIES AND BIOLOGICAL ANALYSIS: SCHIFF’S BASE LIGAND AND ITS COORDINATION COMPOUNDS

INDIAN DRUGS ◽  
2021 ◽  
Vol 58 (07) ◽  
pp. 22-31
Author(s):  
Seema Gautam ◽  
Sulekh Chandra ◽  
Jugmendra Singh ◽  
Navneet Manav ◽  
Vinod K Paliwal ◽  
...  
Keyword(s):  
Metal Ions ◽  
Coordination Compounds ◽  
Computational Study ◽  
Inhibition Zone ◽  
Antibacterial Activities ◽  
Structural Features ◽  
Schiff’S Base ◽  
H Nmr ◽  
Diffusion Technique ◽  
Elemental Analyses

Structure and biological application based analysis has been carried out for Schiff’s base ligand containing nitrogen and sulphur donor atoms and also for a series of its coordination compounds. Ligand benzil-bis(5-amino-1,3,4-thiadiazole-2-thiol) (L) has been prepared and structural features of ligand investigated by elemental analyses, IR, 1 H-NMR, mass spectra and molecular modeling studies. The chemical reaction of the prepared ligand with metal ions afforded mononuclear coordination compounds of Mn(II) and Co(II) metal ions. The characterization of the coordination compounds is being based on the techniques i.e. elemental analysis, infra-red, UV-visible as well as melting point, molar conductivity and magnetic moment measurement. A computational study has been done to understand the miscellaneous coordination modes of ligand to metal ions. Characterization result shows that coordination compounds exhibit a six coordinated geometrical arrangement i.e. octahedral geometry. The biological inhibition zone (antifungal and antibacterial activities) of synthesized compounds, i.e. ligand and its coordination compounds, has been monitored using well diffusion technique

Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices

2021 ◽  
pp. 108080
Author(s):  
Thifany Justo Santos ◽  
Juliana Paggiaro ◽  
Helhe Daiany Cabral Silva Pimentel ◽  
Anna Karla dos Santos Pereira ◽  
Grasiele Soares Cavallini ◽  
...  
Keyword(s):  
Heavy Metal ◽  
Metal Ions ◽  
Heavy Metal Ions ◽  
Computational Study

Ab initio computational study of 1-methyl-4-silatranone and attempts at its conventional synthesis

2016 ◽  
Vol 28 (2) ◽  
pp. 327-331 ◽  
Author(s):  
Jessica P. Morgan ◽  
Holly M. Weaver-Guevara ◽  
Ryan W. Fitzgerald ◽  
Azaline Dunlap-Smith ◽  
Arthur Greenberg
Keyword(s):  
Ab Initio ◽  
Computational Study
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