Latest Articles of Chemical Physics Letters


Performance of Kobryn-Gusarov-Kovalenko Closure from a Thermodynamic Viewpoint for One-Component Lennard-Jones Fluids 10.1016/j.cplett.2018.04.013 2018-04-09 The performance of Kobryn-Gusarov-Kovalenko (KGK) closure was examined in terms of the thermodynamics for one-component Lennard-Jones fluids. The result was compared to molecular dynamics simulation as well as to hypernetted chain, Kovalenko-Hirata (KH), Perc...
Configurational Coupled Cluster Approach with Applications to Magnetic Model Systems 10.1016/j.cplett.2018.04.017 2018-04-08 A general exponential, coupled cluster like, approach is discussed to extract an effective Hamiltonian in configurational space, as a sum of 1-body, 2-body up to n-body operators. The simplest two-body approach is illustrated by calculations on simple magneti...
Urea-assisted liquid-phase exfoliation of natural graphite into few-layer graphene 10.1016/j.cplett.2018.04.019 2018-04-07 The mass production of graphene with high quality is desirable for its wide applications. Here, we demonstrated a facile method to exfoliate natural graphite into graphene in organic solvent by assisting of urea. The exfoliation of graphite may originate from...
Morphological Evolution of Solution-Grown Cobalt-Doped ZnO Nanostructures and Their Properties 10.1016/j.cplett.2018.04.002 2018-04-03 It is demonstrated that the morphology of Co-doped ZnO nanostructures can be easily altered by controlling Co-doping concentration. A facile low-temperature solution method was employed for the nanosynthesis. The morphology of the nanostructures changed from ...
Adsorption of Cyanogen Chloride on the surface of Boron Nitride Nanotubes for CNCl sensing 10.1016/j.cplett.2018.04.001 2018-04-03 The adsorption of CNCl gas, on the surface of boron nitride nanotubes in pure form, as well as doped with Al and Ga, based on the density functional theory (DFT) has been studied. The electron and structural properties of pristine and doped nanotubes have bee...
Broadband Two-Photon Absorption Cross Sections of Benzothiazole Derivatives and Benzobisthiazolium Salts 10.1016/j.cplett.2018.03.075 2018-03-31 Two-photon absorption (TPA) cross sections of conjugated donor-π-acceptor dipolar structures containing benzothiazole or benzobisthiazolium moieties are determined in a broad spectral range from 700 nm to 1000 nm using two-photon induced fluorescence techniqu...
Spin Seebeck effect and thermal colossal magnetoresistance in Christmas-tree silicene nanoribbons 10.1016/j.cplett.2018.03.073 2018-03-31 Based on the density functional theory and nonequilibrium Green’s function method, we investigate the electronic structures and thermal spin transport properties of Christmas-tree silicene nanoribbons (CSiNRs). The results show that CSiNRs have ferromagnetic ...
Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(001) surface: First application of approximate spin projection (AP) method to plane wave basis 10.1016/j.cplett.2018.03.064 2018-03-31 Spin contamination error in the total energy of the Au2/MgO system was estimated using the density functional theory/plane-wave scheme and approximate spin projection methods. This is the first investigation in which the errors in chemical phenomena on a peri...
Enhancement of acid treated g-C3N4-Cu2O photocatalytic activity by PEG under visible light irradiation 10.1016/j.cplett.2018.03.072 2018-03-31 In this study, g-C3N4-Cu2O was successfully synthesized in the presence of PEG-400 surfactant via an acid treatment hydrothermal method and a high-temperature calcination method. The structures and properties of as-synthesized samples were characterized using...
First hyperpolarizability of isomers of pyridinium N-phenoxide betaine dye in solution using the ASEC-FEG method 10.1016/j.cplett.2018.03.070 2018-03-30 The linear and nonlinear properties of isomeric forms of pyridinium-N-phenoxide betaine dye were investigated in protic and aprotic solvents using atomistic simulations. We employed the sequential Quantum Mechanics/Molecular Mechanics (S-QM/MM) and the free e...

Performance of Kobryn-Gusarov-Kovalenko Closure from a Thermodynamic Viewpoint for One-Component Lennard-Jones Fluids

10.1016/j.cplett.2018.04.013

2018-04-09

The performance of Kobryn-Gusarov-Kovalenko (KGK) closure was examined in terms of the thermodynamics for one-component Lennard-Jones fluids. The result was compared to molecular dynamics simulation as well as to hypernetted chain, Kovalenko-Hirata (KH), Perc...

Configurational Coupled Cluster Approach with Applications to Magnetic Model Systems

10.1016/j.cplett.2018.04.017

2018-04-08

A general exponential, coupled cluster like, approach is discussed to extract an effective Hamiltonian in configurational space, as a sum of 1-body, 2-body up to n-body operators. The simplest two-body approach is illustrated by calculations on simple magneti...

Urea-assisted liquid-phase exfoliation of natural graphite into few-layer graphene

10.1016/j.cplett.2018.04.019

2018-04-07

The mass production of graphene with high quality is desirable for its wide applications. Here, we demonstrated a facile method to exfoliate natural graphite into graphene in organic solvent by assisting of urea. The exfoliation of graphite may originate from...

Morphological Evolution of Solution-Grown Cobalt-Doped ZnO Nanostructures and Their Properties

10.1016/j.cplett.2018.04.002

2018-04-03

It is demonstrated that the morphology of Co-doped ZnO nanostructures can be easily altered by controlling Co-doping concentration. A facile low-temperature solution method was employed for the nanosynthesis. The morphology of the nanostructures changed from ...

Adsorption of Cyanogen Chloride on the surface of Boron Nitride Nanotubes for CNCl sensing

10.1016/j.cplett.2018.04.001

2018-04-03

The adsorption of CNCl gas, on the surface of boron nitride nanotubes in pure form, as well as doped with Al and Ga, based on the density functional theory (DFT) has been studied. The electron and structural properties of pristine and doped nanotubes have bee...

Broadband Two-Photon Absorption Cross Sections of Benzothiazole Derivatives and Benzobisthiazolium Salts

10.1016/j.cplett.2018.03.075

2018-03-31

Two-photon absorption (TPA) cross sections of conjugated donor-π-acceptor dipolar structures containing benzothiazole or benzobisthiazolium moieties are determined in a broad spectral range from 700 nm to 1000 nm using two-photon induced fluorescence techniqu...

Spin Seebeck effect and thermal colossal magnetoresistance in Christmas-tree silicene nanoribbons

10.1016/j.cplett.2018.03.073

2018-03-31

Based on the density functional theory and nonequilibrium Green’s function method, we investigate the electronic structures and thermal spin transport properties of Christmas-tree silicene nanoribbons (CSiNRs). The results show that CSiNRs have ferromagnetic ...

Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(001) surface: First application of approximate spin projection (AP) method to plane wave basis

10.1016/j.cplett.2018.03.064

2018-03-31

Spin contamination error in the total energy of the Au2/MgO system was estimated using the density functional theory/plane-wave scheme and approximate spin projection methods. This is the first investigation in which the errors in chemical phenomena on a peri...

Enhancement of acid treated g-C3N4-Cu2O photocatalytic activity by PEG under visible light irradiation

10.1016/j.cplett.2018.03.072

2018-03-31

In this study, g-C3N4-Cu2O was successfully synthesized in the presence of PEG-400 surfactant via an acid treatment hydrothermal method and a high-temperature calcination method. The structures and properties of as-synthesized samples were characterized using...

First hyperpolarizability of isomers of pyridinium N-phenoxide betaine dye in solution using the ASEC-FEG method

10.1016/j.cplett.2018.03.070

2018-03-30

The linear and nonlinear properties of isomeric forms of pyridinium-N-phenoxide betaine dye were investigated in protic and aprotic solvents using atomistic simulations. We employed the sequential Quantum Mechanics/Molecular Mechanics (S-QM/MM) and the free e...