Reply to “Comment on ‘Electronic Structures, Vibrational and Thermochemical Properties of Neutral and Charged Niobium Clusters Nbn,n= 7–12’”

2011 ◽  
Vol 115 (48) ◽  
pp. 14127-14128 ◽  
Author(s):  
Pham Vu Nhat ◽  
Vu Thi Ngan ◽  
Truong Ba Tai ◽  
Minh Tho Nguyen
Keyword(s):  
Electronic Structures ◽  
Thermochemical Properties

Electronic Structures, Vibrational and Thermochemical Properties of Neutral and Charged Niobium Clusters Nbn,n= 7−12

2011 ◽  
Vol 115 (15) ◽  
pp. 3523-3535 ◽  
Author(s):  
Pham Vu Nhat ◽  
Vu Thi Ngan ◽  
Truong Ba Tai ◽  
Minh Tho Nguyen
Keyword(s):  
Electronic Structures ◽  
Thermochemical Properties

Electronic Structures and Thermochemical Properties of the Small Silicon-Doped Boron Clusters BnSi (n=1-7) and Their Anions

ChemPhysChem ◽  
2011 ◽  
Vol 12 (16) ◽  
pp. 2948-2958 ◽  
Author(s):  
Truong Ba Tai ◽  
Paweł Kadłubański ◽  
Szczepan Roszak ◽  
Devashis Majumdar ◽  
Jerzy Leszczynski ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Thermochemical Properties ◽  
Boron Clusters ◽  
Silicon Doped

The Nature of Oxide Surfaces: Topographic and Electronic Structure

1993 ◽  
Vol 51 ◽  
pp. 966-967
Author(s):  
Dawn A. Bonnell ◽  
Yong Liang
Keyword(s):  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Recent Progress ◽  
Spatial Localization ◽  
Level Of Detail ◽  
Scanning Tunneling ◽  
Oxide Surfaces ◽  
Tunneling Microscopy ◽  
Considerable Effort ◽  
Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

2020 ◽  
Author(s):  
Nayyereh hatefi ◽  
William Smith
Keyword(s):  
Heat Capacity ◽  
Electronic Structure ◽  
Co2 Capture ◽  
Carbon Capture ◽  
Ideal Gas ◽  
Thermochemical Properties ◽  
Temperature Range ◽  
Comparison Results ◽  
Electronic Structure Methods ◽  
Protonated Forms

<div>Ideal{gas thermochemical properties (enthalpy, entropy, Gibbs energy, and heat capacity, Cp) of 49 alkanolamines potentially suitable for CO2 capture applications and their carbamate and protonated forms were calculated using two high{order electronic structure methods, G4 and G3B3 (or G3//B3LYP). We also calculate for comparison results from the commonly used B3LYP/aug-cc-pVTZ method. This data is useful for the construction of molecular{based thermodynamic models of CO2 capture processes involving these species. The Cp data for each species over the temperature range 200 K{1500 K is presented as functions of temperature in the form of NASA seven-term polynomial expressions, permitting the set of thermochemical properties to be calculated over this temperature range. The accuracy of the G3B3 and G4 results is estimated to be 1 kcal/mol and the B3LYP/aug-cc-pVTZ results are of nferior quality..</div>

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