Keyword [Density functional theory(DFT)]
Result: 61 - 80 | Page: 4 of 10 |
| 61. | Applications Of Quantum Chemistry Methods In The Calculation Of Physical,Chemical,Biological Properties Of Compounds |
| 62. | Theoretical Studies On The Binuclear Homoleptic Rhodium Carbonyls |
| 63. | Theoretical Study Of Activation C-X (X=H And C) N-H Bond Of Small Organic Compound By VO2+ And W In The Gas Phase |
| 64. | Theoretical Study On The Reactions Of Ethene And Propene With YNH~+ In The Gas Phase |
| 65. | Theoretical (DFT) Insights Into The Mechanism Of Methane Activation By MH~+ (M=Ru, Rh And Pd) And [Ru(H)(OH)]~+ |
| 66. | Computational And Preparation Investigation For The Molecular Imprinting Of Sulfonamide And Its Derivatives |
| 67. | Theoretical Studies On Hydrogenation Of Ketones Catalyzed By Transition Metal Complex |
| 68. | Study On The Structure And Stability Of (BN)_n Polyhedrons |
| 69. | DFT Study On The Mechanisms Of Catalytic Alkynes Reactions Catalyzed By Copper, Gold And Silver Complexes |
| 70. | First-Principles Research On Bulk Doping And Surface Adsorption Of TiO2 |
| 71. | Study On Composition Of Oxide Scale On 430 Stainless Steel Surface And Interface Bonding Strength |
| 72. | Design, Synthesis And Property Studies Of Triazolyl Carbazole Derivatives And Their Complexes |
| 73. | Accurate Calculations Of Physico-Chemical Properties Of Compounds By The Combination Of DFT And Statistical Correction Methods |
| 74. | Theoretical Study Of Electronic Properties Of Polyoxovanadates And NLO Properties Of Hexamolybdate |
| 75. | Density Functional Theory Study On The Structure Of The Active Centre And The Catalytic Mechanism For Methane Activation Over Mo,W/HZSM-5 |
| 76. | QSPR/QSAR Study On Mercaptans, Aliphatic Aldehyde Ketones And Sulfides |
| 77. | Theoretical Investigation On The Microcosmic Mechanism Of H2O2 Dismutation Catalyzed By Tetramethyl Dibenzotetraaza(14)Annulene Fe(III) Complexes |
| 78. | Theoretical Study Of Activation C-H Bond Of Methane By Ti, Zr, Hf In The Gas Phase |
| 79. | Theoretical Study Of The Reactivity Of Transition Metal Ions With CO2, N2O And CH4 In The Gas Phase |
| 80. | Gas Phase Reaction Mechanism Of ZrO+ With CS2,NbS+ With H2O And N2O With H2 Cyclically Catalyzed By Ir+ |
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