| 105 / 2 |
Ab initio molecular dynamics study for C–Br dissociation within BrH2C–C≡C(ads) adsorbed on an Ag(111) surface: a short-time Fourier transform approach
|
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2017-10-24 |
| 092 / 1 |
Facile one-step synthesis of a thia-bridged bis-1,10-phenanthroline macrocycle
|
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2016-06-27 |
| 091 / 1 |
Molecular Dynamics Simulations of the Sorption of Toluene in humic acid
|
|
2016-06-27 |
| 107 / 1 |
Simulating surface reaction dynamics
|
|
2019-03-08 |
| 096 / 1 |
DFT study of selective α-fluoride elimination of adsorbed CF3(ads) on both Ag(111) and Cu(111) surfaces
|
|
2017-01-05 |
| 093 / 1 |
DFT study of surface reactivity of CX3I (XH and F) with CH2I2 to form CH2CX2 on the Ag(111) surface
|
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2013-11-22 |
| 092 / 2 |
DFT study of the formation of CH2=CF2 through both methylene insertion and b-fluoride elimination on the Ag(111) surface
|
|
2017-01-05 |
| 092 / 1 |
Density functional study of gas–surface reactivity: GeH4 dissociative adsorption onto semiconductor surfaces
|
|
2017-01-04 |
| 088 / 2 |
Density functional study of silane adsorption onto Si(100) surface
|
|
2017-01-04 |
| 092 / 1 |
Density functonal study of XH4 (X =Si and Ge) ractivity upon dissociative adsorption onto Si(100) surface
|
|
2013-11-22 |
| 081 / 1 |
Mg2C1-支持的Ziegler-Natta 非均相觸媒的電腦擬研究
|
|
2010-06-16 |
| 084 / 1 |
First-principles study of the atomistic and electronic structure of the niobium--alumina (0001) interface10.1080/095008396180650
|
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2017-01-11 |
| 081 / 1 |
氫原子在銅(III)平面上的化學吸附與振動
|
|
2010-06-16 |
| 082 / 1 |
石英中(OH)4缺陷的理論器計算
|
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2010-06-16 |
| 083 / 1 |
石英中(OH)4缺陷的溶解度與加熱所引起水形成和使石英變弱的現象
|
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2010-06-16 |
| 092 / 2 |
The dependence of dynamic variables on gas-surface reactivity during direct dissociative adsorption of GeH4 onto Ge(0 0 1) surface
|
|
2017-04-25 |
| 087 / 2 |
Trace measurement of dithiocarbamate based pesticide by adsorptive stripping voltammetry
|
|
2017-05-04 |
| 094 / 2 |
Sorption Kinetics of Toluene in Humic Acid: A Computational Approach
|
|
2012-04-27 |
| 083 / 1 |
多晶的B2O3的擬勢總能量計算
|
|
2011-10-15 |
| 083 / 1 |
Mg2Cl-支持的Ziegler-Natta非均相觸煤的量子力學
|
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2011-10-15 |
| 094 / 2 |
Molecular Dynamics Simulations of the Sorption of Toluene in A Dry Humic Acid Model: A Preliminary Study
|
|
2013-12-02 |
| 088 / 1 |
Density functional study of structural and electronic properties of silane adsorbed Si(100) surface
|
|
2017-01-04 |
| 095 / 1 |
Density Functional Study of the Interfacial Electron Transfer Pathway for Monolayer-Adsorbed InN on the TiO2 Anatase (101) Surface
|
|
2017-01-04 |
| 096 / 1 |
DFT Study of selective alpha-Fluoride Elimination of adsorbed CF3(ads) on both Ag(111) and Cu(111) surfaces
|
|
2013-11-29 |
| 099 / 1 |
DFT study of self-coupling reaction of CF2 coadsorbed on Cu(111) surface for forming CF2=CF2
|
|
2014-12-11 |
| 100 / 2 |
Temperature dependence of vibrational modes of CH3-C≡C(ads) and I(ads) coadsorbed on Ag(111): Ab initio molecular dynamics approach
|
|
2013-05-02 |
| 089 / 1 |
Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach
|
|
2014-11-12 |
| 081 / 2 |
Free energy and entropy of diffusion by ab initio molecular dynamics: Alkali ions in silicon
|
|
2014-11-12 |
| 081 / 2 |
Optimized and transferable nonlocal separable ab initio pseudopotentials
|
|
2014-11-26 |
| 091 / 2 |
Density functional study of the effect of SiH4/GeH4 and Si(001)/Ge(001) on gas-surface reactivity during Initial dissociative adsorption
|
|
2017-01-04 |
| 089 / 1 |
Total Energy Calculations for Silane Dissociative Chemisorption onto Si(100) and Si(111) Surfaces
|
|
2017-05-04 |
| 102 / 1 |
Ab Initio Molecular Dynamics Study of Ethylene Adsorption onto Si(001) Surface: Short-time Fourier Transform Analysis of Structural Coordinate Autocorrelation Function
|
|
2015-03-12 |
| 102 / 1 |
Temperature effects on adsorption and diffusion dynamics of CH3CH2(ads) and H3C–C≡C(ads) on Ag(111) surface and their self-coupling reactions: Ab initio molecular dynamics approach
|
|
2016-11-14 |
| 102 / 2 |
Simulated SERS spectra of 4,4′-bipyridine/gold single molecule junction in different conductance states: ab initio molecular dynamics approach
|
|
2017-09-04 |
| 102 / 1 |
Chemical mechanism of surface-enhanced Raman scattering spectrum of pyridine adsorbed on Ag cluster: Ab initio molecular dynamics approach
|
|
2015-03-12 |
| 103 / 2 |
A nano Ag-5 cluster tip probing the vertical transfer of CO(ads) adsorbed on Ag(110) with simulated inelastic electron tunneling spectroscopy
|
|
2016-11-14 |
| 104 / 1 |
A novel theoretical study of thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface
|
|
2017-09-04 |