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Novel extended tetrahedral forms Of CO2 have been synthesized recently under high-pressure conditions. We perform ab initio density functional theory calculations to investigate whether doping with Si can extend the stability range of such tetrahedral form ...
Protonation of norbom-5-en-2-one gives 6-oxo-2-norbomyl cation (2) as most stable C7H9O+ cation. Quantum calculations at B3LYP/6-31G(d) level (gas phase, 1 atm, 25 degrees C) predict a C-s-structure for 2 that can be represented as an intramolecular pi-com ...
The chemical stability of bacteriogenic “UO2” is one of the seminal issues governing its success as an in-situ waste form in remediated subsurface locations. Little detail is known about the structure and reactivity of this material, but based on compariso ...
The three-dimensional (3-D) VMEC code has been modified to model an energetic species with a variant of a Bi-Maxwellian distribution function that satisfies the constraint B . del F-h = 0, and the 3-D TERPSICHORE stability code has been extended to investi ...
Parkinson's disease (PD) is characterized by the presence of cytoplasmic inclusions composed of alpha-synuclein (alpha-syn) in dopaminergic neurons. This suggests a pivotal role of dopamine (DA) on PD development. Here, we show that DA modulates differentl ...
Modern material technology relies increasingly on processes for surface modification and coating. Generally, we are lacking a possibility to monitor the progress of such processes. Thus the outcome can only be analyzed after the end of the whole process cy ...
The chemical stability of bacteriogenic “UO2” is one of the seminal issues governing its success as an in-situ waste form in remediated subsurface locations. Little detail is known about the structure and reactivity of this material, but based on compariso ...
Introduction: The chemical stability of bacteriogenic UO2 is the seminal issue governing its success as an “in-situ waste form” in the subsurface. The goals of this project are to identify key molecular-scale processes that mediate the stability and oxidat ...
This paper proposes a new implicit integration technique that reproduces a stable cloth without introducing excessive damping forces. Semi-implicit integration methods have been widely used in cloth simulations because of their high stability and speed. Ar ...
Density functional theory was employed to investigate atomic layer deposition (ALD) mechanism of zirconia on Si(100)-2 X 1 surface with single and double hydroxyl groups. The ZrO2 ALD process using ZrCl4 and H2O as precursors involves two alternate deposit ...
