Systematic assessment on aqueous pK a and pK b of an amino acid base on RISM-SCF-SEDD method: Toward first principles calculations

2011 ◽  
Vol 112 (1) ◽  
pp. 103-112 ◽  
Author(s):  
Kentaro Kido ◽  
Hirofumi Sato ◽  
Shigeyoshi Sakaki
Keyword(s):  
Amino Acid ◽  
First Principles ◽  
First Principles Calculations ◽  
Acid Base ◽  
Systematic Assessment

scholarly journals Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices

2016 ◽  
Vol 18 (26) ◽  
pp. 17525-17533 ◽  
Author(s):  
Zak E. Hughes ◽  
Tiffany R. Walsh
Keyword(s):  
Amino Acid ◽  
Metal Nanoparticles ◽  
Noble Metal ◽  
First Principles ◽  
Functional Group ◽  
Noble Metal Nanoparticles ◽  
First Principles Calculations ◽  
Amino Acid Analogues

First-principles calculations on nanoscale-sized noble metal nanoparticles demonstrate that planes, edges and vertices show different noncovalent adsorption propensities depending on the adsorbate functional group.

Cohesive properties of the crystalline phases of twenty proteinogenic α-aminoacids from first-principles calculations

2019 ◽  
Vol 21 (34) ◽  
pp. 18501-18515 ◽  
Author(s):  
Ctirad Červinka ◽  
Michal Fulem
Keyword(s):  
Amino Acid ◽  
Proton Transfer ◽  
First Principles ◽  
First Principles Calculations ◽  
Crystalline Phases ◽  
Proteinogenic Amino Acid ◽  
Cohesive Properties

Sublimation enthalpies and proton transfer energies are calculated with a fair accuracy from the first principles for the complete 20 proteinogenic amino acid set.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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