| 1 |
First-principles molecular dynamics simulation of the ionic structure and electronic properties of Na(3)AlF(6 )molten salt
Li J, Guo H, Zhang HL, Li TS, Gong Y
Chemical Physics Letters, 718, 63, 2019 |
| 2 |
First-principles molecular dynamics investigation on KF-NaF-AlF3 molten salt system
Guo H, Li J, Zhang HL, Li TS, Luo JW, Yu XY, Wu SY, Zong CX
Chemical Physics Letters, 730, 587, 2019 |
| 3 |
First principles calculation of redox potential for tetravalent actinides in molten LiCl-KCl eutectic based on vertical substitution and relaxation
Zhang Y, Song J, Li XJ, Yan LM, Shi SP, Jiang T, Peng SM
Electrochimica Acta, 293, 466, 2019 |
| 4 |
The vibrational spectrum of the hydrated alanine-leucine peptide in the amide region from IR experiments and first principles calculations
Hassan I, Donati L, Stensitzki T, Keller BG, Heyne K, Imhof P
Chemical Physics Letters, 698, 227, 2018 |
| 5 |
First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten salt
Lv XJ, Han ZX, Chen JG, Jiang LX, Xu ZM, Liu QS
Chemical Physics Letters, 706, 237, 2018 |
| 6 |
Effect of temperature on compact layer of Pt electrode in PEMFCs by first-principles molecular dynamics calculations
He Y, Chen CF, Yu HB, Lu GW
Applied Surface Science, 392, 109, 2017 |
| 7 |
Towards the calculations of redox potentials in molten LiCl-KCl eutectic by ensemble averages based on first principles molecular dynamics
Song J, Li XJ, Shi SP, Yan LM, Jiang T, Peng SM
Electrochimica Acta, 248, 462, 2017 |
| 8 |
First-principles molecular dynamics simulation for electrochemical hydrogen production by 4,4'-bipyridine molecular catalyst on silver electrode
Ikeshoji T, Uchida T, Otani M, Osawa M
Journal of Electroanalytical Chemistry, 800, 13, 2017 |
| 9 |
Copper(II) adsorption on the kaolinite(001) surface: Insights from first-principles calculations and molecular dynamics simulations
Kong XP, Wang J
Applied Surface Science, 389, 316, 2016 |
| 10 |
First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AIN heterostructures
Ivashchenko VI, Veprek S, Turchi PEA, Shevchenko VI, Leszczynski J, Gorb L, Hill F
Thin Solid Films, 564, 284, 2014 |
