Halogen Bond in (CH3)nX (X = N, P,n= 3; X = S,n= 2) and (CH3)nXO (X = N, P,n= 3; X = S,n= 2) Adducts with CF3I. Structural and Energy Analysis Including Relativistic Zero-Order Regular Approximation Approach in a Density Functional Theory Framework

2002 ◽  
Vol 106 (39) ◽  
pp. 9114-9119 ◽  
Author(s):  
Pina Romaniello ◽  
Francesco Lelj
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Analysis ◽  
Halogen Bond ◽  
Zero Order ◽  
Functional Theory ◽  
Approximation Approach ◽  
Regular Approximation ◽  
Theory Framework

scholarly journals Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics

RSC Advances ◽  
2017 ◽  
Vol 7 (5) ◽  
pp. 2992-3002 ◽  
Author(s):  
Ram Swaroop ◽  
P. K. Ahluwalia ◽  
K. Tankeshwar ◽  
Ashok Kumar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
The State ◽  
Optoelectronic Properties ◽  
Functional Theory ◽  
Theory Framework ◽  
Blue Phosphorene

We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework.

Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

2020 ◽  
Vol 22 (17) ◽  
pp. 9677-9684 ◽  
Author(s):  
Mehdi Ghambarian ◽  
Zahra Azizi ◽  
Mohammad Ghashghaee
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Functional Theory ◽  
Remarkable Improvement ◽  
Black Phosphorene ◽  
First Time ◽  
Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory

2011 ◽  
Vol 89 (9) ◽  
pp. 1150-1161 ◽  
Author(s):  
Dmitry Skachkov ◽  
Mykhaylo Krykunov ◽  
Tom Ziegler
Keyword(s):  
Magnetic Field ◽  
Density Functional Theory ◽  
External Magnetic Field ◽  
Density Functional ◽  
Three Dimensional ◽  
Nuclear Magnetic Moment ◽  
Zero Order ◽  
Periodic Systems ◽  
Functional Theory ◽  
Atomic Orbitals

We report here on an improved first principles method that can determine NMR shielding tensors for periodic systems. Our scheme evaluates the shielding tensor as the second derivative of the total electronic energy with respect to a nuclear magnetic moment and an external magnetic field. Both the induced current density J(α) due to the first perturbation from the nuclear magnetic moment as well as the interaction of J(α) with the second perturbation in the form of an external magnetic field are evaluated analytically. Our approach is based on Kohn–Sham density functional theory and gauge-including atomic orbitals. It employs a Bloch basis set made up of Slater-type or numeric atomic orbitals and represents the Kohn–Sham potential fully without the use of effective core potentials. The method is implemented into the periodic program BAND. The new scheme represents an improvement over a previously proposed method in that use can be made of the zero-order Kohn–Sham orbitals from a calculation based on a primitive cell instead of a supercell. Further, J(α) is evaluated analytically rather than by a finite difference approach. The improvements reduce the required computational time by up to two orders of magnitude for three-dimensional systems. Such a reduction is made possible by the fact that we are using atomic centered basis functions. The new implementation is further able to take into account scalar relativistic effects within the zero-order regular approximation. Results from calculations of NMR shielding constants based on the present approach are presented for systems with one-, two-, and three-dimensional periodicity. The reported values are compared to experiment and results from the previously proposed scheme.

Ribosomal RNA–Aminoglycoside Hygromycin B Interaction Energy Calculation within a Density Functional Theory Framework

2019 ◽  
Vol 123 (30) ◽  
pp. 6421-6429 ◽  
Author(s):  
Katyanna S. Bezerra ◽  
Umberto L. Fulco ◽  
Stephany C. Esmaile ◽  
José X. Lima Neto ◽  
Leonardo D. Machado ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Interaction Energy ◽  
Ribosomal Rna ◽  
Density Functional ◽  
Energy Calculation ◽  
Hygromycin B ◽  
Functional Theory ◽  
Theory Framework

scholarly journals Swelling of ionic microgel particles in the presence of excluded-volume interactions: a density functional approach

2016 ◽  
Vol 18 (7) ◽  
pp. 5372-5385 ◽  
Author(s):  
Arturo Moncho-Jordá ◽  
Joachim Dzubiella
Keyword(s):  
Density Functional Theory ◽  
Salt Concentration ◽  
Density Functional ◽  
Functional Approach ◽  
Excluded Volume ◽  
Local Concentration ◽  
Functional Theory ◽  
Monovalent Ions ◽  
Microgel Particles ◽  
Theory Framework

In this work a new density functional theory framework is developed to predict the salt-concentration dependent swelling state of charged microgels and the local concentration of monovalent ions inside and outside the microgel.

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