Dynamics in nature often proceed in the form of rare transition events: The system under study spends very long periods of time at various metastable states; only very rarely it hops from one metastable state to another. Understanding the dynamics of such systems requires us to study the ensemble of transition paths between the different metastable states. Transition path theory is a general ma...

in this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-ca) to convert carbon dioxide to bicarbonate ion. density functional theory (dft) using b3lyp and ub3lyp functional and three split-valance including 6-31g*, 6-311g** and 6-311++g** basis sets were used to calculate the details of electronic structure and electronic energy of act...

In this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. The chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. A comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...

one of the basic subjects in political sociology of every society is the nature of stat in that society. the states have different economical social culture and political nature. the essay studies the political nature of the state in studies the political nature of the state in iran during pahlavi period , from the view point of transition to democracy. the aim of study the political nature of ...

The principle of transition-state stabilization asserts that the occurrence of enzymic catalysis is equivalent to saying that an enzyme binds the transition state much more strongly than it binds the ground-state reactants. An outline of the origin and gradual acceptance of this idea is presented, and elementary transition-state theory is reviewed. It is pointed out that a misconception about t...

One of the most important issues in structure-function relationship modeling is that each rangeland has numerous functions and each of them can provide the most benefits in a certain state of that ecosystem. In fact, relationship between structure and function can be varied in different states. After presentation of the Linear Structure-Function Model based on the Clementsian succession theory,...

Transition phenomena between thermal noise state and turbulent state observed in a submarginal turbulent plasma are analyzed with statistical theory. Time-development of turbulent fluctuation is obtained by numerical simulations of Langevin equation which contains hysteresis characteristics. Transition rates between two states are analyzed. Transition from turbulent state to thermal noise state...

a theoretical study of the kinetics and mechanism of second-order intermolecular c.) cloadd it ion of 2-ethyny1-2,3-dihydrofurane and phenyl azide was performed using dft method at 101.111 le) cl of theory with 6-31 preg(d,p) basis set at 298.15k. equilibrium molecular geometries and harmonic ) ihrational frequencies ofthe reactants, transition state, and product were calculated. the kinetic an...

Transition-path theory is a theoretical framework for describing rare events in complex systems. It can also be used as a starting point for developing efficient numerical algorithms for analyzing such rare events. Here we review the basic components of transition-path theory and path-finding algorithms. We also discuss connections with the classical transition-state theory.