Prebiotic Routes to Nucleosides: A Quantum Chemical Insight into the Energetics of the Multistep Reaction Pathways

2010 ◽  
Vol 17 (3) ◽  
pp. 847-854 ◽  
Author(s):  
Judit E. Šponer ◽  
Jiří Šponer ◽  
Miguel Fuentes-Cabrera
Keyword(s):  
Quantum Chemical ◽  
Reaction Pathways ◽  
Multistep Reaction ◽  
Insight Into

scholarly journals Mechanisms of Degradation of Toxic Nerve Agents: Quantum-chemical Insight into Interactions of Sarin and Soman with Molybdenum Dioxide

2020 ◽  
Vol 700 ◽  
pp. 121639 ◽  
Author(s):  
Roman Tsyshevsky ◽  
Ashley R. Head ◽  
Lena Trotochaud ◽  
Hendrik Bluhm ◽  
Maija M. Kuklja
Keyword(s):  
Quantum Chemical ◽  
Nerve Agents ◽  
Molybdenum Dioxide ◽  
Insight Into

Insight into the praseodymium effect on the NH3-SCR reaction pathways over W or Nb supported ceria-zirconia based catalysts

2021 ◽  
pp. 120563
Author(s):  
Charlotte Croisé ◽  
Rémy Pointecouteau ◽  
Joudia Akil ◽  
Alain Demourgues ◽  
Nicolas Bion ◽  
...  
Keyword(s):  
Reaction Pathways ◽  
Nh3 Scr ◽  
Insight Into

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

Mechanism of Isobutylene Polymerization: Quantum Chemical Insight into AlCl3/H2O-Catalyzed Reactions

ACS Catalysis ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 8006-8013 ◽  
Author(s):  
Minh Nguyen Vo ◽  
Yasemin Basdogan ◽  
Bridget S. Derksen ◽  
Nico Proust ◽  
G. Adam Cox ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Catalyzed Reactions ◽  
Insight Into

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

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