| 1 |
Adsorption characteristic of Rh-doped MoSe2 monolayer towards H-2 and C2H2 for DGA in transformer oil based on DFT method
Zhang YZ, Sun X, Tan S, Liu T, Cui H
Applied Surface Science, 487, 930, 2019 |
| 2 |
The effect of pH on the U(VI) sorption on graphene oxide (GO): A theoretical study
Ai Y, Liu YJ, Lan WY, Jin JR, Xing JL, Zou YD, Zhao CF, Wang XK
Chemical Engineering Journal, 343, 460, 2018 |
| 3 |
Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII
Kawakami T, Miyagawa K, Isobe H, Shoji M, Yamanaka S, Katouda M, Nakajima T, Nakatani K, Okumura M, Yamaguchi K
Chemical Physics Letters, 705, 85, 2018 |
| 4 |
Adsorption performance of Rh decorated SWCNT upon SF6 decomposed components based on DFT method
Zhang XX, Cui H, Dong XC, Chen DC, Tang J
Applied Surface Science, 420, 825, 2017 |
| 5 |
The first-principles study for the novel optical properties of LiTi2O4, Li4Ti5O12, Li2Ti2O4 and Li7Ti5O12
Liu YX, Lian J, Sun ZZ, Zhao ML, Shi YJ, Song HN
Chemical Physics Letters, 677, 114, 2017 |
| 6 |
Cathode Properties of Perovskite-type NaMF3 (M = Fe, Mn, and Co) Prepared by Mechanical Ball Milling for Sodium-ion Battery
Kitajou A, Ishado Y, Yamashita T, Momida H, Oguchi T, Okada S
Electrochimica Acta, 245, 416, 2017 |
| 7 |
The hydrogen storage on heptacoordinate carbon motif CTi72+
Du JG, Sun XY, Jiang G, Zhang CY
International Journal of Hydrogen Energy, 41(26), 11301, 2016 |
| 8 |
The usage of different forms of ferrate (VI) ion for amoxicillin and ciprofloxacin removal: density functional theory based modelling of redox decomposition
Barisci S, Ulu F, Sillanpaa M, Dimoglo A
Journal of Chemical Technology and Biotechnology, 91(1), 257, 2016 |
| 9 |
Thermal Radical Initiator Derivatives Based on O-Imino-Isourea: Synthesis, Polymerization, and Characterization
Kim B, Lee DG, Kim DY, Kim HJ, Kong NS, Kim JC, Noh SM, Jung HW, Park YI
Journal of Polymer Science Part A: Polymer Chemistry, 54(22), 3593, 2016 |
| 10 |
Structural and optical properties of novel nematogens based on DFT and semiempirical methodA comparative picture
Ojha DP
Molecular Crystals and Liquid Crystals, 633(1), 91, 2016 |
