Semiempirical variation calculations on the interaction energy of two identical nonpolar systems

1975 ◽  
Vol 40 (3) ◽  
pp. 809-814 ◽  
Author(s):  
P. Hobza ◽  
R. Zahradník
Keyword(s):  
Interaction Energy

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

2019 ◽  
Author(s):  
Prasanth Babu Ganta ◽  
Oliver Kühn ◽  
Ashour Ahmed
Keyword(s):  
Interaction Energy ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Water Interface ◽  
Mineral Surfaces ◽  
Soil Mineral ◽  
Phosphorus Adsorption ◽  
Covalent Bonds ◽  
Binding Mechanisms

The phosphorus (P) immobilization and thus its availability for plants are mainly affected by the strong interaction of phosphates with soil components especially soil mineral surfaces. Related reactions have been studied extensively via sorption experiments especially by carrying out adsorption of ortho-phosphate onto Fe-oxide surfaces. But a molecular-level understanding for the P-binding mechanisms at the mineral-water interface is still lacking, especially for forest eco-systems. Therefore, the current contribution provides an investigation of the molecular binding mechanisms for two abundant phosphates in forest soils, inositol hexaphosphate (IHP) and glycerolphosphate (GP), at the diaspore mineral surface. Here a hybrid electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) based molecular dynamics simulation has been applied to explore the diaspore-IHP/GP-water interactions. The results provide evidence for the formation of different P-diaspore binding motifs involving monodentate (M) and bidentate (B) for GP and two (2M) as well as three (3M) monodentate for IHP. The interaction energy results indicated the abundance of the GP B motif compared to the M one. The IHP 3M motif has a higher total interaction energy compared to its 2M motif, but exhibits a lower interaction energy per bond. Compared to GP, IHP exhibited stronger interaction with the surface as well as with water. Water was found to play an important role in controlling these diaspore-IHP/GP-water interactions. The interfacial water molecules form moderately strong H-bonds (HBs) with GP and IHP as well as with the diaspore surface. For all the diaspore-IHP/GP-water complexes, the interaction of water with diaspore exceeds that with the studied phosphates. Furthermore, some water molecules form covalent bonds with diaspore Al atoms while others dissociate at the surface to protons and hydroxyl groups leading to proton transfer processes. Finally, the current results confirm previous experimental conclusions indicating the importance of the number of phosphate groups, HBs, and proton transfers in controlling the P-binding at soil mineral surfaces.

Interaction energy between two identical atoms chemisorbed on a normal metal

1978 ◽  
Vol 72 (1) ◽  
pp. 125-139 ◽  
Author(s):  
J.C. Le Bosse ◽  
J. Lopez ◽  
J. Rousseau-Violet
Keyword(s):  
Interaction Energy ◽  
Normal Metal

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

Structure and ligand-based drug discovery of IL-4 inhibitors via interaction-energy-based learning approaches

2021 ◽  
pp. 1-19
Author(s):  
Sehrish Naz ◽  
Sajda Ashraf ◽  
Mohammad K. Parvez ◽  
Mohammed S. Al-Dosari ◽  
Zaheer Ul-Haq
Keyword(s):  
Drug Discovery ◽  
Interaction Energy ◽  
Learning Approaches

On generalized partition methods for interaction energies

2020 ◽  
Vol 22 (42) ◽  
pp. 24291-24298
Author(s):  
Stefano Racioppi ◽  
Angelo Sironi ◽  
Piero Macchi
Keyword(s):  
Interaction Energy ◽  
Supramolecular Chemistry ◽  
Chemical Bonding ◽  
Interaction Energies ◽  
Important Means ◽  
Generalized Partition

The breakdown of interaction energy has always been a very important means to understand chemical bonding and it has become a seamlessly useful tool for modern supramolecular chemistry.

Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

2021 ◽  
Vol 154 (13) ◽  
pp. 134106
Author(s):  
Katarzyna Madajczyk ◽  
Piotr S. Żuchowski ◽  
Filip Brzȩk ◽  
Łukasz Rajchel ◽  
Dariusz Kȩdziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Intermolecular Interaction Energy

scholarly journals Structural Disorder and Collective Behavior of Two-Dimensional Magnetic Nanostructures

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1392
Author(s):  
David Gallina ◽  
G. M. Pastor
Keyword(s):  
Interaction Energy ◽  
Time Evolution ◽  
Magnetic Nanostructures ◽  
Thermal Quenching ◽  
Structural Disorder ◽  
Square Lattice ◽  
Multiple Time Scales ◽  
Multiple Time ◽  
Two Dimensional ◽  
Energy Landscapes

Structural disorder has been shown to be responsible for profound changes of the interaction-energy landscapes and collective dynamics of two-dimensional (2D) magnetic nanostructures. Weakly-disordered 2D ensembles have a few particularly stable magnetic configurations with large basins of attraction from which the higher-energy metastable configurations are separated by only small downward barriers. In contrast, strongly-disordered ensembles have rough energy landscapes with a large number of low-energy local minima separated by relatively large energy barriers. Consequently, the former show good-structure-seeker behavior with an unhindered relaxation dynamics that is funnelled towards the global minimum, whereas the latter show a time evolution involving multiple time scales and trapping which is reminiscent of glasses. Although these general trends have been clearly established, a detailed assessment of the extent of these effects in specific nanostructure realizations remains elusive. The present study quantifies the disorder-induced changes in the interaction-energy landscape of two-dimensional dipole-coupled magnetic nanoparticles as a function of the magnetic configuration of the ensembles. Representative examples of weakly-disordered square-lattice arrangements, showing good structure-seeker behavior, and of strongly-disordered arrangements, showing spin-glass-like behavior, are considered. The topology of the kinetic networks of metastable magnetic configurations is analyzed. The consequences of disorder on the morphology of the interaction-energy landscapes are revealed by contrasting the corresponding disconnectivity graphs. The correlations between the characteristics of the energy landscapes and the Markovian dynamics of the various magnetic nanostructures are quantified by calculating the field-free relaxation time evolution after either magnetic saturation or thermal quenching and by comparing them with the corresponding averages over a large number of structural arrangements. Common trends and system-specific features are identified and discussed.

Electromagnetic Casimir effect of concentric cylinders in (D + 1)-dimensional space–time

2019 ◽  
Vol 34 (08) ◽  
pp. 1950035
Author(s):  
Chun Yong Chew ◽  
Yong Kheng Goh
Keyword(s):  
Boundary Condition ◽  
Interaction Energy ◽  
Casimir Effect ◽  
Dimensional Space ◽  
Order Term ◽  
Perturbation Technique ◽  
Space Time ◽  
Concentric Cylinders ◽  
Dimensional Minkowski Space ◽  
Dimensional Space Time

We study the electromagnetic Casimir interaction energy between two parallel concentric cylinders in [Formula: see text]-dimensional Minkowski space–time for different combinations of perfectly conducting boundary condition and infinitely permeable boundary condition. We consider two cases where one cylinder is outside each other and where one is inside the other. By solving the equation of motion and computing the TGTG formulas, explicit formulas for the Casimir interaction energy can be derived and asymptotic behavior of the Casimir interaction energy in the nanoregime is calculated by using perturbation technique. We computed the interaction energy analytically up to next-to-leading order term.

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