Search results
Results from the WOW.Com Content Network
Energy profiles describe potential energy as a function of geometrical variables (PES in any dimension are independent of time and temperature). H+H2 Potential energy surface. We have different relevant elements in the 2-D PES: The 2-D plot shows the minima points where we find reactants, the products and the saddle point or transition state.
Free-energy perturbation (FEP) is a method based on statistical mechanics that is used in computational chemistry for computing free-energy differences from molecular dynamics or Metropolis Monte Carlo simulations. The FEP method was introduced by Robert W. Zwanzig in 1954. [1]
In the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy ...
Specific energy or massic energy is energy per unit mass. It is also sometimes called gravimetric energy density , which is not to be confused with energy density , which is defined as energy per unit volume.
In the context of chemistry, energy is an attribute of a substance as a consequence of its atomic, molecular, or aggregate structure. Since a chemical transformation is accompanied by a change in one or more of these kinds of structure, it is usually accompanied by a decrease, and sometimes an increase, of the total energy of the substances ...
The energy of a quantum systems is not known with enough precision to limit their behavior to a single, simple history. Thus the influence of all histories must be incorporated into quantum calculations, including those with much greater or much less energy than the mean of the measured/calculated energy distribution.
The Hamiltonian of a system represents the total energy of the system; that is, the sum of the kinetic and potential energies of all particles associated with the system. . The Hamiltonian takes different forms and can be simplified in some cases by taking into account the concrete characteristics of the system under analysis, such as single or several particles in the system, interaction ...
Another application of molecular mechanics is energy minimization, whereby the force field is used as an optimization criterion. This method uses an appropriate algorithm (e.g. steepest descent) to find the molecular structure of a local energy minimum. These minima correspond to stable conformers of the molecule (in the chosen force field) and ...