Recursion formula for the interaction energy of a configuration ofn equivalent particles

1964 ◽  
Vol 32 (6) ◽  
pp. 1772-1778
Author(s):  
D. Sperber
Keyword(s):  
Interaction Energy ◽  
Recursion Formula

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.

A Recursion Formula for the Coefficients of Entire Functions Satisfying an ODE with Polynomial Coefficients

2004 ◽  
Vol 11 (3) ◽  
pp. 409-414
Author(s):  
C. Belingeri
Keyword(s):  
Differential Equations ◽  
Sum Rules ◽  
Entire Functions ◽  
Recursion Formula ◽  
Linear Differential Equations ◽  
Bell Polynomials ◽  
Polynomial Coefficients ◽  
Linear Differential

Abstract A recursion formula for the coefficients of entire functions which are solutions of linear differential equations with polynomial coefficients is derived. Some explicit examples are developed. The Newton sum rules for the powers of zeros of a class of entire functions are constructed in terms of Bell polynomials.

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