The incredible catalytic rate enhancements caused by enzymes led Linus Pauling (1) to suggest that enzymes bind tightly to substrates distorted toward the transition state, thereby concentrating them and enforcing catalysis. Wolfenden (2) explained that chemically stable analogues that resemble the transition state would be expected to bind more tightly than substrate by factors resembling the ...

An unusual thermoelectric response was observed in n-type perovskite oxide La1-xCexCoO3. Combining transport and magnetic measurements, we found that the thermoelectric response is driven by the spin-state transition of Co3+. This transition destroys the spin blockade effect and induces an abrupt decrease of resistivity as well as an insulator-metal transition. In contrast to the resistivity ch...

The CASPT2/CASSCF method with the 6-311G basis set and an active space up to (14, 11) was used to explore the ultrafast internal conversion mechanism for excited 9H-adenine. Three minima, two transition states, and seven conical intersections were obtained to build up the two deactivation pathways for the internal conversion mechanism. Special efforts were made to explore the excited-state pote...

A discrete ‘social force’ cellular automata model is applied to simulate the occupant evacuation in densely occupied buildings. The relationship between the state transition of pedestrian flow and the exit structure, including the exit width d and the exit separation f, are investigated. Discussions on the appropriate placement of exits and the relationship between the optimal value of f and bu...

Reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (Z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (DFT) at B3LYP basis theory. The three-...

The internal state of RC4 stream cipher is a permutation over ZN and its state transition is effectively a transposition or swapping of two elements. How the randomness of RC4 state evolves due to its state transitions has been studied for many years. As the number of swaps increases, the state comes closer to a uniform random permutation. We call the burn-in period of RC4 state transition as t...

The recently developed algebraic attacks apply to all keystream generators whose internal state is updated by a linear transition function, including LFSR-based generators. Here, we describe this type of attacks and we present some open problems related to their complexity. We also investigate the design criteria which may guarantee a high resistance to algebraic attacks for keystream generator...

This study proposes a method reducing the tree traversal cost by first investigating the most probable node instead of the root node when a hierarchical template matching is consecutively applied to the object. In particular, this study gives a novel viewpoint that a consecutive hierarchical template matching could be regarded as a transition of a hierarchical finite state machine, and then it ...

Algorithms for (nondeterministic) finite-state tree automata (NTA) are often tested on random NTA, in which all internal transitions are equiprobable. The run-time results obtained in this manner are usually overly optimistic as most such generated random NTA are trivial in the sense that the number of states of an equivalent minimal deterministic finite-state tree automaton is extremely small....

A simple statistical model for ice is presented, based on a point charge model for H2O. To simulate this model, a Monte Carlo algorithm is constructed that samples proton configurations according to the Boltzmann distribution. The ground state of the model is numerically found to be an ordered nonferroelectric state with a unit cell of eight water molecules. The same structure has been previous...