| 1 |
Ab-initio molecular dynamics study on thermal property of NaCleCaCl(2) molten salt for high-temperature heat transfer and storage
Rong ZZ, Pan GCQ, Lu JF, Liu SL, Ding J, Wang WL, Lee DJ
Renewable Energy, 163, 579, 2021 |
| 2 |
Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts
Akhade SA, Winkelman A, Dagle VL, Kovarik L, Yuk SF, Lee MS, Zhang J, Padmaperuma AB, Dagle RA, Glezakou VA, Wang Y, Rousseau R
Journal of Catalysis, 386, 30, 2020 |
| 3 |
Structural evolution of oxygen on the surface of TiAlN: Ab initio molecular dynamics simulations
Guo FY, Wang JC, Du Y, Holec D, Ou PF, Zhou H, Chen L, Kong Y
Applied Surface Science, 470, 520, 2019 |
| 4 |
First-principles computational design of unknown flat arsenene epitaxially grown on copper substrate
Kang J, Noh SH, Han B
Applied Surface Science, 467, 561, 2019 |
| 5 |
Analysis of dynamic decomposition for barium dimethyl-naphthalene-sulfonate on an Al3Mg (001) surface from ab-initio molecular dynamics
Zhong J, Li X, Ouyang WZ, Tian Y
Applied Surface Science, 466, 772, 2019 |
| 6 |
Selective adsorption of organic dyes on graphene oxide: Theoretical and experimental analysis
Molla A, Li YY, Mandal B, Kang SG, Hur SH, Chung JS
Applied Surface Science, 464, 170, 2019 |
| 7 |
Diffusion mechanisms of metal atoms in Pd-Au bimetallic catalyst under CO atmosphere based on ab initio molecular dynamics
Yang YP, Shen XJ, Han YF
Applied Surface Science, 483, 991, 2019 |
| 8 |
DFT and AIMD prediction of a SNS manganese pincer complex for hydrogenation of acetophenone
Qian FY, Chen XY, Yang XZ
Chemical Physics Letters, 714, 37, 2019 |
| 9 |
Insight into interaction mechanisms of binary mixture systems of explosion products (H2O, CO2, and N-2) at extreme high pressures and temperatures
Xiong GL, Zhu SM, Yang CH, Zhu WH
Chemical Physics Letters, 714, 103, 2019 |
| 10 |
Hydrogen capability of bimetallic boron cycles: A DFT and ab initio MD study
Du JG, Sun XY, Jiang G, Zhang CY
International Journal of Hydrogen Energy, 44(13), 6763, 2019 |
