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ReaxFF (for “reactive force field”) is a bond order-based force field developed by Adri van Duin, William A. Goddard, III, and co-workers at the California Institute of Technology. One of its applications is molecular dynamics simulations.
The electronic angular momentum along the molecular axis is +1 or -1, and the electronic spin angular momentum S=1/2. Because of the orbit-spin coupling, the spin angular momentum can be oriented in parallel or anti parallel directions to the orbital angular momentum, producing the splitting into Π 1/2 and Π 3/2 states.
Part of force field of ethane for the C-C stretching bond. In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms (or collections of atoms) within molecules or between molecules as well as in crystals.
In crystalline compounds, the crystalline form can also affect reactivity. However, in all cases, reactivity is primarily due to the sub-atomic properties of the compound. Although it is commonplace to make statements that "substance X is reactive," each substance reacts with its own set of reagents.
In chemistry and biology, reactive oxygen species (ROS) are highly reactive chemicals formed from diatomic oxygen (O 2), water, and hydrogen peroxide. Some prominent ROS are hydroperoxide (O 2 H), superoxide (O 2 −), [1] hydroxyl radical (OH.), and singlet oxygen. [2] ROS are pervasive because they are readily produced from O 2, which is ...
The original formulation of functional reactive programming can be found in the ICFP 97 paper Functional Reactive Animation by Conal Elliott and Paul Hudak. [1] FRP has taken many forms since its introduction in 1997. One axis of diversity is discrete vs. continuous semantics. Another axis is how FRP systems can be changed dynamically. [2]
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The terms 'singlet oxygen' and 'triplet oxygen' derive from each form's number of electron spins. The singlet has only one possible arrangement of electron spins with a total quantum spin of 0, while the triplet has three possible arrangements of electron spins with a total quantum spin of 1, corresponding to three degenerate states.