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Guided motion of short carbon nanotube driven by non-uniform electric field
The molecular dynamics simulations are performed to show that in aqueous environments, a short single-walled carbon nanotube (SWCNT) guided by a long...
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Water structures inside and outside single-walled carbon nanotubes under perpendicular electric field
The structures of water inside and outside (6,6), (8,8), and (10,10) singlewalled carbon nanotubes (SWCNTs) under an electric field perpendicular to...
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Detailed investigation on single water molecule entering carbon nanotubes
The behavior of a water molecule entering carbon nanotubes (CNTs) is studied. The Lennard-Jones potential function together with the continuum...
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Orientations of special water dipoles that accelerate water molecules exiting from carbon nanotube
One-dimensional ordered water molecules entering and exiting from a carbon nanotube with an appropriate radius are studied with molecular dynamics...
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Wavelet Approximation in Weighted Sobolev Spaces of Mixed Order with Applications to the Electronic Schrödinger Equation
We study the approximation of functions in weighted Sobolev spaces of mixed order by anisotropic tensor products of biorthogonal, compactly supported...
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A New Proof of the Analyticity of the Electronic Density of Molecules
We give a new proof of the regularity away from the nuclei of the electronic density of a molecule obtained by Fournais et al. (Commun. Math. Phys....
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Analysis of the projected coupled cluster method in electronic structure calculation
The electronic Schrödinger equation plays a fundamental role in molcular physics. It describes the stationary nonrelativistic behaviour of an quantum...
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Properties of periodic Hartree–Fock minimizers
We study the periodic Hartree–Fock model used for the description of electrons in a crystal. The existence of a minimizer was previously shown by...
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Connection between the Ogilvie and the Murrell–Sorbie potential energy functions
Formulas for relating the parameters of the Murrell–Sorbie and the Ogilvie potentials are developed herein. Unlike the Simons–Parr–Finlan function,...
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Force distribution for double-walled carbon nanotubes and gigahertz oscillators
Advances in nanotechnology have led to the creation of many nano-scale devices and carbon nanotubes are representative materials to construct these...
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Polynomial Forms of Typical Interatomic Potential Functions
The use of polynomial functionals for describing two-body interactions in computational chemistry softwares has been surveyed and found to be...
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Cooperative Effect of CH···O Bonds in Models for Biological Systems
In order to calculate CH···O interactions appearing in biologically important systems, a preliminary study is performed for smaller models. MO bond...
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Evaluation of two-center overlap integrals using slater type orbitals in terms of bessel type orbitals
Using the definition of STOs in terms of BTOs, we have presented analytical formula for two-center overlap integrals. The obtained formula contains...
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Analytical Evaluation of Multicenter Multielectron Integrals of Central and Noncentral Interaction Potentials over Slater Orbitals Using Overlap Integrals and Auxiliary Functions
Using expansion formulas for central and noncentral interaction potentials (CIPs and NCIPs, respectively) in terms of Slater type orbitals (STOs)...
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Application of Maclaurin Series in Relating Interatomic Potential Functions: A Review
This paper provides a short review on the application of Maclaurin series in relating potential functions within the same category of interatomic...