Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method overcomes the size limitation difficulties in conventional molecular orbital methods and has several advantages compared to classical force field approaches. While there are many features in this method, we here focus on explaining the issues related to protein-ligand bind...

We introduce a multistate framework for Fragment Molecular Orbital (FMO) quantum mechanical calculations and implement it in the context of protonated water clusters. The purpose of the framework is to address issues of nonuniqueness and dynamic fragmentation in FMO as well as other related fragment methods. We demonstrate that our new approach, Fragment Molecular Orbital Multistate Reactive Mo...

It is known that the exact density functional must give ground-state energies that are piecewise linear as a function of electron number. In this work we prove that this is also true for the lowest-energy excited states of different spin or spatial symmetry. This has three important consequences for chemical applications: the ground state of a molecule must correspond to the state with the maxi...

In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of nanostructures were optimized geometrically. Then, IR and Frontier molecular orbital calculation...

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and fun...

To investigation non-bonded interaction of the [CuF4]2- complex inside nanoring, we focus on the single wall boron-nitride B18N18 nanoring. Thus, the geometry of B18N18 nanoring has been optimized by B3LYP method with EPR-II basis set and geometry of the [CuF4]2- complex has been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. Also electronic ...

To investigation non-bonded interaction of the [CuF4]2- complex inside nanoring, we focus on the single wall boron-nitride B18N18 nanoring. Thus, the geometry of B18N18 nanoring has been optimized by B3LYP method with EPR-II basis set and geometry of the [CuF4]2- complex has been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. Also electronic ...

Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the [CoF6]3 have been optimized at B3LYP method withDe12-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electr...

Block encoding lies at the core of many existing quantum algorithms. Meanwhile, efficient and explicit block encodings dense operators are commonly acknowledged as a challenging problem. This paper presents comprehensive study rich family operators: pseudo-differential (PDOs). First, scheme for generic PDOs is developed. Then we propose more with separable structure. Finally, demonstrate an alg...

to investigation non-bonded interaction of the [cuf4]2- complex inside nanoring, we focus on the single wall boron-nitride b18n18 nanoring. thus, the geometry of b18n18 nanoring has been optimized by b3lyp method with epr-ii basis set and geometry of the [cuf4]2- complex has been optimized at b3lyp method with def2-tzvp basis set and stuttgart rsc 1997 effective core potential. also electronic ...