Characterization of d and f Electronic States in RSn1.1 Ge0.9 (R = Gd, Tb) Compounds by Optical Spectroscopy and Electronic-Structure Calculations

2018 ◽  
Vol 255 (7) ◽  
pp. 1700579 ◽  
Author(s):  
Yury V. Knyazev ◽  
Alexey V. Lukoyanov ◽  
Yury I. Kuz'min ◽  
Sachin Gupta ◽  
Krishna G. Suresh
Keyword(s):  
Electronic Structure ◽  
Optical Spectroscopy ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
Structure Calculations

scholarly journals Characterization of the alkali metal oxalates (MC2O4−) and their formation by CO2 reduction via the alkali metal carbonites (MCO2−)

2020 ◽  
Vol 22 (14) ◽  
pp. 7460-7473 ◽  
Author(s):  
Joakim S. Jestilä ◽  
Joanna K. Denton ◽  
Evan H. Perez ◽  
Thien Khuu ◽  
Edoardo Aprà ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Electronic Structure ◽  
Alkali Metal ◽  
Co2 Reduction ◽  
Electronic Structure Calculations ◽  
Structure Calculations ◽  
Vibrational Characterization

The reduction of carbon dioxide to oxalate has been studied by experimental Collisionally Induced Dissociation (CID) and vibrational characterization of the alkali metal oxalates, supplemented by theoretical electronic structure calculations.

Identification and computational characterization of isomers with cis and trans amide bonds in folate and its analogues

2018 ◽  
Vol 20 (45) ◽  
pp. 28818-28831 ◽  
Author(s):  
Stoyan Iliev ◽  
Gergana Gocheva ◽  
Nikoleta Ivanova ◽  
Boyana Atanasova ◽  
Jasmina Petrova ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Amide Bond ◽  
Amide Bonds ◽  
Cis And Trans ◽  
Configurational Isomerism ◽  
Structure Calculations

MD simulations and first-principles electronic structure calculations reveal viable configurational isomerism of a peptide-like amide bond in folate and its analogues.

scholarly journals Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry

2017 ◽  
Vol 114 (12) ◽  
pp. 3050-3055 ◽  
Author(s):  
Zachary K. Goldsmith ◽  
Aparna K. Harshan ◽  
James B. Gerken ◽  
Márton Vörös ◽  
Giulia Galli ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Structure Calculations

scholarly journals Electronic Structure Calculations with the Spin Orbit Effect of the Low-Lying Electronic States of the YbBr Molecule

ACS Omega ◽  
2019 ◽  
Vol 4 (12) ◽  
pp. 14987-14995
Author(s):  
Wael Chmaisani ◽  
Nayla El-Kork ◽  
Soumaya Elmoussaoui ◽  
Mahmoud Korek
Keyword(s):  
Electronic Structure ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
Spin Orbit ◽  
Structure Calculations
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