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.

scholarly journals Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy

2016 ◽  
Vol 7 (1) ◽  
pp. 246-255 ◽  
Author(s):  
Yonaton N. Heit ◽  
Kaushik D. Nanda ◽  
Gregory J. O. Beran
Keyword(s):  
Mechanical Properties ◽  
Carbon Dioxide ◽  
Electronic Structure ◽  
Phase I ◽  
First Principles ◽  
Finite Temperature ◽  
Electronic Structure Calculations ◽  
Quantitative Accuracy ◽  
High Level ◽  
Structure Calculations

The temperature-dependence of the crystalline carbon dioxide (phase I) structure, thermodynamics, and mechanical properties are predicted in excellent agreement with experiment over a 200 K temperature range using high-level 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
Sign in / Sign up

Export Citation Format

Share Document