共 48 条
- [41] Potassium-Induced Effect on the Structure and Chemical Activity of the CuxO/Cu(111) (x ≤ 2) Surface: A Combined Scanning Tunneling Microscopy and Density Functional Theory StudyCHEMCATCHEM, 2015, 7 (23) : 3865 - 3872An, WeiXu, FangStacchiola, DarioLiu, Ping
- [42] The activation of C-H bonds in C1-C3 alkanes by zirconium(III, IV) and titanium(III, IV) Hydrides immobilized on the surface of SiO2:: A density functional theory studyRUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 81 (05) : 752 - 758Ustynyuk, L. Yu.Aleshkin, I. A.Suleimanov, Yu. V.Besedin, D. V.Ustynyuk, Yu. A.Lunin, V. V.
- [43] The activation of C-H bonds in C1-C3 alkanes by zirconium(III,IV) and titanium(III,IV) hydrides immobilized on the surface of SiO2: a density functional theory studyRussian Journal of Physical Chemistry A, 2007, 81 : 752 - 758L. Yu. UstynyukI. A. AleshkinYu. V. SuleimanovD. V. BesedinYu. A. UstynyukV. V. Lunin
- [44] Computational study of the interaction between azo dye (RR141) and Hematite α-Fe2O3(111) Surface: Density functional theory and molecular dynamics simulationCOMPUTATIONAL AND THEORETICAL CHEMISTRY, 2023, 1230Belghiti, M. E.Mouldar, JihanBakasse, Mina
- [45] The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: Single-excitation configuration interaction studyJOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (24): : 5232 - 5243Shkrob, Ilya A.Glover, William J.Larsen, Ross E.Schwartz, Benjamin J.
- [46] Adsorption and dissociation of water molecules at the α-Al2O3(0001) surface: A 2-dimensional hybrid self-consistent charge density functional based tight-binding/molecular mechanics molecular dynamics (2D SCC-DFTB/MM MD) simulation studyCOMPUTATIONAL MATERIALS SCIENCE, 2019, 164 : 195 - 204Prasetyo, NikoHofer, Thomas S.
- [48] Quantitative Two-Dimensional (2D) Morphology-Selectivity Relationship of CoMoS Nanolayers: A Combined High-Resolution High-Angle Annular Dark Field Scanning Transmission Electron Microscopy (HR HAADF-STEM) and Density Functional Theory (DFT) StudyACS CATALYSIS, 2016, 6 (02): : 1081 - 1092Baubet, BertrandGirleanu, MariaGay, Anne-SophieTaleb, Anne-LiseMoreaud, MaximeWahl, FrancoisDelattre, VeroniqueDevers, ElodieHugon, AntoineErsen, OvidiuAfanasiev, PavelRaybaud, Pascal
