Accurate Intraprotein Electrostatics Derived from First Principles:  An Effective Fragment Potential Method Study of the Proton Affinities of Lysine 55 and Tyrosine 20 in Turkey Ovomucoid Third Domain

2001 ◽  
Vol 105 (15) ◽  
pp. 3829-3837 ◽  
Author(s):  
Ryan M. Minikis ◽  
Visvaldas Kairys ◽  
Jan H. Jensen
Keyword(s):  
First Principles ◽  
Potential Method ◽  
Proton Affinities ◽  
Effective Fragment Potential ◽  
Ovomucoid Third Domain

Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method

2010 ◽  
Vol 114 (25) ◽  
pp. 6742-6750 ◽  
Author(s):  
Pooja Arora ◽  
Lyudmila V. Slipchenko ◽  
Simon P. Webb ◽  
Albert DeFusco ◽  
Mark S. Gordon
Keyword(s):  
Configuration Interaction ◽  
Potential Method ◽  
Frequency Shifts ◽  
Effective Fragment Potential

First-principles studies of the elastic and magnetic properties of monolayer CrN

2021 ◽  
Author(s):  
Tai Ma ◽  
Jia Wang ◽  
Xu Li ◽  
Min Pu
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
Strain Analysis ◽  
Exchange Interactions ◽  
Potential Method ◽  
Graphene Monolayer ◽  
Electronic Band ◽  
Spin Electronics

Two-dimensional (2D) materials with robust ferromagnetism properties have high potentials for application in the field of spintronics. However, extensively pursued 2D sheets, including pure graphene, monolayer BN, and layered transition metal dichalcogenides, are either nonmagnetic or weakly magnetic. The elastic, electronic and magnetic properties of monolayer CrN are calculated using the plane wave pseudo potential method based on first-principles density function theory. Upon determining through calculation that the structure of the monolayer CrN nanosheet is stable, its layer modulus [Formula: see text] shows that its strain resistance is stronger than that of graphene. Through strain analysis, materials with a monolayer CrN type of structure can be obtained. It is determined that 10% of the change in equilibrium area is still applicable to the 2D EOS, showing that this structure is quite stable. The spin-polarized electronic band structure is also calculated under different plane symmetry strains. The plane strain can be used to effectively adjust the metallic and magnetic properties of the material. Analyses of the band structure and density of states reveal that this material is half-metallic, where the origin of the ferromagnetism is related to [Formula: see text]–[Formula: see text] exchange interactions between the Cr and N atoms. Monolayer CrN has semimetallic properties and strong ferromagnetic (FM) properties. The FM effect can enhance the stability of the material. The results show that monolayer CrN is a semimetallic material with good elastic properties and a strong FM property. This material is therefore expected to have good application rospects in the field of spin electronics.

scholarly journals Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers

2010 ◽  
Vol 114 (48) ◽  
pp. 12739-12754 ◽  
Author(s):  
Debashree Ghosh ◽  
Dmytro Kosenkov ◽  
Vitalii Vanovschi ◽  
Christopher F. Williams ◽  
John M. Herbert ◽  
...  
Keyword(s):  
Noncovalent Interactions ◽  
Potential Method ◽  
Effective Fragment Potential ◽  
Extended Systems
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