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Simulation study of passive rod diffusion in active bath: Nonmonotonic length dependence and abnormal translation-rotation coupling

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

Diffusion of tracer particles in active bath has attracted extensive attention in recent years. So far, most studies have considered isotropic spheric......

Electron momentum spectroscopy study on inner orbitals of methyl iodide

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (3)

The binding energy spectrum and electron momentum profiles of the inner orbitals of methyl iodide have been measured using an electron momentum spectr......

A comparative simulation: Difference between chemical grafting and physical doping of cellulose by using polysilsesquioxane

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

In order to study the effect of different modification methods on polysilsesquioxane (POSS) modified cellulose, a molecular dynamics method was used t......

Rate coefficients of roaming reaction H plus MgH using ring polymer molecular dynamics

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the multi-channel roaming reaction H+MgH -> Mg+H-......

Ligand binding and release investigated by contact-guided iterative multiple independent molecular dynamics simulations

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (3)

Binding and releasing ligands are critical for the biological functions of many proteins, so it is important to determine these highly dynamic process......

Fabrication of SERS-active Au@Au@Ag double shell nanoparticles for low-abundance pigment detection

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

Au@Au@Ag double shell nanoparticles were fabricated and characterized using TEM, STEM-mapping and UV-Vis methods. Using crystal violet as Raman probe,......

Solvent dependence of photophysical and photochemical behaviors of thioxanthen-9-one

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

The photophysical and photochemical behaviors of thioxanthen-9-one (TX) in different solvents have been studied using nanosecond transient absorption ......

Structural dynamics of amyloid beta peptide binding to acetylcholine receptor and virtual screening for effective inhibitors

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (3)

The interaction between Amyloid beta (A beta) peptide and acetylcholine receptor is the key for our understanding of how A beta fragments block the io......

Impact of Zn(II) ions on crystallization and thermal properties of Poly(lactic acid)

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

The issues of low crystallinity and slow crystallization rate of poly(lactic acid) (PLA) have been widely addressed. In this work, we find that doping......

Thermal oxidative degradation and ageing performance of silicone rubber filled with attapulgite

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (3)

The natural attapulgite (NAPT) was disaggregated by high-pressure homogenization technology combined with extrusion process to prepare the attapulgite......

NH2-MIL-53(Al) for simultaneous removal and detection of fluoride anions

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

To address the limitations of the separate fluoride removal or detection in the existing materials, herein, amino-decorated metal organic frameworks N......

Theoretical aspects on doped-zirconia for solid oxide fuel cells: From structure to conductivity

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

Solid oxide fuel cells (SOFCs) are regarded to be a key clean energy system to convert chemical energy (e.g. H-2 and O-2) into electrical energy with ......

Photocatalytic performance and mechanism study of high specific area TiO2 combined with g-C3N4

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

g-C3N4 coupled with high specific area TiO2 (HSA-TiO2) composite was prepared by a simple solvothermal method, which was easy to operate with low ener......

Unravelling hydrogen adsorption kinetics on Ir(111) electrode in acid solutions by impedance spectroscopy

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (2)

The kinetics for hydrogen (H) adsorption on Ir(111) electrode has been studied in both HClO4 and H2SO4 solutions by impedance spectroscopy. In HClO4, ......

Crystallographic and morphological sensitivity of N-2 activation over ruthenium

期刊: CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021; 34 (3)

Ruthenium (Ru) serves as a promising catalyst for ammonia synthesis via the Haber-Bosch process, identification of the structure sensitivity to improv......

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