scholarly journals The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12

2018 ◽  
Vol 20 (36) ◽  
pp. 23467-23479 ◽  
Author(s):  
Long Van Duong ◽  
Eduard Matito ◽  
Miquel Solà ◽  
Hadi Behzadi ◽  
Mohammad Jafar Momeni ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Structure And Stability ◽  
Molecular And Electronic Structure

To explore the possibility of large cylindrical Ge clusters, we investigated the molecular and electronic structure of the germanium tube Ge30H12, composed of six parallel, planar hexagons using DFT calculations, and Ge33H12 generated from the insertion of Ge atoms at the center of three inner hexagons of Ge30H12.

Bridging the opposite chemistries of tantalum and tungsten polyoxometalates

2015 ◽  
Vol 44 (36) ◽  
pp. 15813-15822 ◽  
Author(s):  
P. I. Molina ◽  
D. J. Sures ◽  
P. Miró ◽  
L. N. Zakharov ◽  
M. Nyman
Keyword(s):  
Mass Spectrometry ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Metal Content ◽  
Reaction System ◽  
Mass Spectrometry Analysis ◽  
Analogous Reaction ◽  
Group V ◽  
Structure And Stability ◽  
Spectrometry Analysis

Reaction of Ta peroxometalate and tungstate affords the first systematic series of Ta/W isopolyoxometalates. An analogous reaction system yields a Nb/W cluster. The electronic structure and stability of these clusters varies as a function of the group V metal content, as inferred from spectroscopic, electrochemical and mass-spectrometry analysis and confirmed by DFT calculations.

Molecular and electronic structure, and stability of organic cations, dications and donor-acceptor complexes

1993 ◽  
Vol 42 (5) ◽  
pp. 805-809 ◽  
Author(s):  
I. V. Stankevich ◽  
A. L. Chistyakov ◽  
I. S. Ahhrem ◽  
A. V. Orlinkov ◽  
M. E. Vol'pin
Keyword(s):  
Electronic Structure ◽  
Organic Cations ◽  
Structure And Stability ◽  
Donor Acceptor ◽  
Molecular And Electronic Structure

DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer

2021 ◽  
Vol 140 (8) ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Maricarmen Lara-Rodríguez ◽  
Linda Campos-Fernández ◽  
Martha Legorreta-Herrera ◽  
Isabel Soto-Cruz ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Cytotoxic Effect ◽  
Structure Evaluation

Synthesis of uranium complexes incorporating extended azo-imine ligands: Molecular and electronic structure

2021 ◽  
pp. 100049
Author(s):  
Poulami Pattanayak ◽  
Sankar Prasad Parua ◽  
Debprasad Patra ◽  
Ashoke Prasun Chattopadhyay ◽  
Surajit Chattopadhyay
Keyword(s):  
Electronic Structure ◽  
Uranium Complexes ◽  
Imine Ligands ◽  
Molecular And Electronic Structure

Electronic structure and stability of Li1 + xMn2 − xO4 spinels

2000 ◽  
Vol 10 (6) ◽  
pp. 1437-1441 ◽  
Author(s):  
Helena Berg ◽  
Kenneth Göransson ◽  
Bengt Noläng ◽  
John O. Thomas
Keyword(s):  
Electronic Structure ◽  
Structure And Stability

scholarly journals Molecular and Electronic Structure of Dinuclear Uranium Bis-μ-Oxo Complexes with Diamond Core Structural Motifs

2014 ◽  
Vol 136 (34) ◽  
pp. 11980-11993 ◽  
Author(s):  
Anna-Corina Schmidt ◽  
Frank W. Heinemann ◽  
Wayne W. Lukens ◽  
Karsten Meyer
Keyword(s):  
Electronic Structure ◽  
Structural Motifs ◽  
Oxo Complexes ◽  
Molecular And Electronic Structure
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