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Keyword [DFT Method]
Result: 1 - 20 | Page: 1 of 2
1. A New SAPT(DFT) Method Of Asymptotical Correction-Nature Of The Intermolecular Interactions And Cooperative Effects In The High Energy Materials
2. Aldol Catalytic Condensation And Spontaneous Combustion Of Coal, The Initial Reaction Mechanism As Well As Some Copper Complexes Of Hydrazone Class Of Electronic Structure Calculations
3. The Quantum Chemistry Study Of The Drug Molecules And The Functional Coordination Compounds
4. DFT Studies Of The Interaction Between Acylamine, Pentazole Anion And The Charge Acceptors
5. A Computational Study On The Mechanism For The Interaction Of Cytosine With Some Small Molecules
6. The Interaction Of Dipolar Solvents And Aromatic Hydrocarbons
7. Theory Study On Second-order Nonlinear Optical Properties Of Some Organic Molecules With D-Ï€-A Structure
8. The Investigation Of Decomposition Mechanism Of Thiourea And Its Oxides
9. A Theoretical Study Of The Interactions Between Formaldehyde And DNA Base
10. Synthesis And Photoluminescence Of Rare-Earth Complexes
11. ¦° Conjugated Organic Matter And Luminescence Properties Of Organic Complexes Of Iridium
12. Spiro Compound Ring Stress, Heat Of Formation And Theoretical Study On The Rearrangement
13. Adsorption Behavior Of Elemental Mercury And Ammonia On Typical Catalysts Surfaces By The DFT Method
14. Theoretical Study On CO Oxidative Coupling To Dimethyl Oxalate Over Pd-based Catalysts Modulated By Metaland Carbide
15. Carcinogenic Metabolic Activation And Carcinogenic Mechanisms Of Naphthalene By The Cytochrome P450 Enzyme
16. Simulation Of Ammonia Oxidation Mechanism Of Zeolites With Different Topologies Based On Dft Method
17. Design,Synthesis And Fluorescence Sensing Properties Of Mofs Based On Functionalized Polycarboxylic Acid
18. Study On Thermodynamic Properties Of C-M Bond Of Rh,Ru Complexes And Thiol-derived Peptide
19. Computational Investigations Of Zwitterion Based Elastomers And Preparation Of TiO2 Integrated Zwitterion Polyurethane Composites
20. Theoretical Study On Al1.5CrFeMnTi High Entropy Alloys With DFT Method
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