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Keyword [ab initio molecular dynamics]
Result: 81 - 94 | Page: 5 of 5
81.
Towards more realistic molecular modeling of catalysis with density functional theory: Combined QM/MM and ab initio molecular dynamics methods
82.
A theoretical study of liquid and glassy GeSe(2
83.
Theoretical Simulation And Solid-State Nuclear Magnetic Resonance Study Of The Framework Aluminum Distribution In Zeolites
84.
Theoretical Studies On The Reactivity Of Solvated Electrons In Aqueous Solution
85.
Ab Initio Molecular Dynamics Study Of OH Radical At Air-Water Interface
86.
First-Principles Calculations Of The Cathode Material Of Aluminum-Ion Batteries
87.
Study On Solidification Structure Refining And Mechanism Of 409L Ferritic Stainless Steel
88.
Study On Preparation And Damage Behavior Of Al-based Amorphous Coating
89.
Study On Fe-based Amorphous Alloy Powder Prepared By Plasma Spraying
90.
Ab Initio Molecular Dynamics Studies Of The Thermal Decomposition Mechanisms Of Cocrystal Explosives
91.
Study On Thermal Conductivity Of Amorphous GeTe Based On Molecular Dynamics Simulation
92.
Ab Initio Molecular Dynamics Study On The Atomic Structure And Properties Of B-Sm(La)-Co Amorphous Alloys
93.
Ab Initio Molecular Dynamics Approach To Investigate The Reaction Mechanisms Of The F
-
+NH
2
I S
N
2 Reaction
94.
Quantum Chemical And Molecular Dynamics Simulations Of The Acid-base Catalyzed Hydrolysis Mechanism Of Carbonyl Fluoride (CF
2
O)
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