Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)

2012 ◽  
Vol 3 (3) ◽  
pp. 360-363 ◽  
Author(s):  
Hyungjun Kim ◽  
Jeong-Mo Choi ◽  
William A. Goddard
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
London Dispersion

INTERACTION OF EMODIN WITH DNA BASES: A DENSITY FUNCTIONAL THEORY

2010 ◽  
Vol 09 (05) ◽  
pp. 875-888 ◽  
Author(s):  
SIAVASH RIAHI ◽  
SOLMAZ EYNOLLAHI ◽  
MOHAMMAD REZA GANJALI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Dft Method ◽  
Physicochemical Interaction ◽  
Dispersion Energy ◽  
Functional Theory ◽  
Face To Face ◽  
London Dispersion ◽  
Pharmaceutical Agents

In this study, we present work on the physicochemical interaction between the anticancer drug molecule Emodin (ED) and DNA. Comprehending the physicochemical properties of this drug besides the mechanism by which it interacts with DNA should eventually permit the rational design of novel anticancer or antiviral drugs. The final purpose is the clarification of this novel class of drugs as potential pharmaceutical agents. The properties of the isolated intercalator ED and its stacking interactions with adenine⋯thymine (AT) and guanine⋯cytosine (GC) (nucleic acid base pairs) in face-to-face and face-to-back models were studied by means of the density functional tightbinding (DFTB) method. This method was an approximate version of the density functional theory (DFT) method and it includes London dispersion energy. The molecular modeling of the complex formed between ED and DNA indicated that this complex was capable of contributing to the formation of a constant intercalation site. The results exhibit that ED changes affect DNA structure with reference to bond lengths, bond angles, torsion angles, and charges.

Hydrogen storage on palladium adsorbed graphene: A density functional theory study

2015 ◽  
Vol 29 (20) ◽  
pp. 1550143 ◽  
Author(s):  
Nurapati Pantha ◽  
Asim Khaniya ◽  
Narayan Prasad Adhikari
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Pristine Graphene ◽  
Geometrical Structures ◽  
Functional Theory ◽  
London Dispersion ◽  
The Stability ◽  
Quantum Espresso

We have performed density functional theory (DFT)-based first-principles calculations to study the stability, geometrical structures, and electronic properties of a single palladium (Pd) atom adsorbed graphene with reference to pristine graphene. The study also covers the adsorption properties of molecular hydrogen/s on the most stable Pd-graphene geometry by taking into account London dispersion forces in addition to the standard DFT calculations in the Quantum ESPRESSO package. From the analysis of estimated values of binding energy of Pd on different occupation sites (i.e., bridge, hollow, and top) of graphene supercells, the bridge site is found to be the most favorable one with the magnitudes of 1.114, 1.426, and 1.433 eV in 2×2, 3×3, and 4×4 supercells, respectively. The study of the electronic properties of Pd adsorbed graphene shows a bandgap of 45 meV, which can account for the breaking of the symmetry of the graphene structure. Regarding the gaseous (hydrogen) adsorption on Pd-adatom graphene, we checked the increasing number of molecular hydrogens ( H 2) from one to seven on the 3×3 supercell, and found that the adsorption energy per H 2 decreases on increasing hydrogen concentration and lies within the range of 0.998–0.151 eV.

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