A potential energy surface (PES) or energy landscape describes the energy of a system, especially a collection of atoms, in terms of certain parameters...

walls of a potential well. The graph of a 2D potential energy function is a potential energy surface that can be imagined as the Earth's surface in a landscape...

progress; thus, energy profiles are also called reaction coordinate diagrams. They are derived from the corresponding potential energy surface (PES), which...

Gravitational energy or gravitational potential energy is the potential energy an object with mass has due to the gravitational potential of its position...

In physics, potential energy is the energy of an object or system due to the body's position relative to other objects, or the configuration of its particles...

calculation of absolute reaction rates requires precise knowledge of potential energy surfaces, but it has been successful in calculating the standard enthalpy...

that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion...

In surface science, surface energy (also interfacial free energy or surface free energy) quantifies the disruption of intermolecular bonds that occurs...

lower potential energy curve is for the neutral molecule and the upper surface is for the positive ion. Both curves plot the potential energy as a function...

slightly less surface area to the entire mass of mercury. Again the two effects combine to minimize the total potential energy. Such a surface shape is known...

Electric potential (also called the electric field potential, potential drop, the electrostatic potential) is defined as the amount of work/energy needed...

Activation energy can be thought of as a magnitude of the potential barrier (sometimes called the energy barrier) separating minima of the potential energy surface...

point along the potential energy surface means that a force is acting along the bonds to the molecule, there will always be a lower energy structure that...

interatomic potentials. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system...

pertinent potential energy surfaces (PES) and the energy levels for the nuclear motion on the JT-split PES. These energy levels are not vibrational energy levels...

(including but not limited to surface hopping and path integral molecular dynamics). When the potential energy surfaces of both the initial and the final...

arrangement of atoms in an arbitrary region near the saddle point of a potential energy surface. The region represents not one defined state, but a range of unstable...

In mathematical physics, scalar potential describes the situation where the difference in the potential energies of an object in two different positions...

Hamiltonian (the value of the potential energy surface) at the equilibrium geometry of the molecule. The molecular energy levels are labelled by the molecular...

intersection of two or more potential energy surfaces is the set of molecular geometry points where the potential energy surfaces are degenerate (intersect)...

The Morse potential, named after physicist Philip M. Morse, is a convenient interatomic interaction model for the potential energy of a diatomic molecule...

coordinates. The electronic energies on this grid are then connected to give a potential energy surface for the nuclei. This potential is then used for a second...

In thermodynamics, the chemical potential of a species is the energy that can be absorbed or released due to a change of the particle number of the given...

atoms or a torsional angle). The free energy surface along the chosen coordinate is referred to as the potential of mean force (PMF). If the system of...

programs to construct interatomic potentials by mapping atomic structures to their potential energies. These potentials are referred to as MLIPs or MLPs...

Ocean thermal energy conversion (OTEC) is a renewable energy technology that harnesses the temperature difference between the warm surface waters of the...

Water potential is the potential energy of water per unit volume relative to pure water in reference conditions. Water potential quantifies the tendency...

this type of surface leads to energy deposition in vibrational excitation. In contrast reactions with a repulsive potential energy surface lead to little...

each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later). The collection of...

moved from the ground or plant surface before it precipitates, allowing more evaporation to fill its place. Potential evapotranspiration is usually measured...