P-Violation Manifested at the Molecular Level - A Simple Means for an Absolute Definition of "Left" vs. "Right"

Packing by random sequential addition of small blocks: pressure effects, orientational correlations and application to graphitic fillers in polymer matrices

Packing Transitions in Nanosized Li Clusters

Pair dynamics in a glass forming binary mixture: Simulations and theory

Paired Orbitals for Different Spins equations

Parahydrogen enhanced zero-field nuclear magnetic resonance

Parallel computing for 4-atomic molecular dynamics calculations

Parallel density matrix propagation in spin dynamics simulations

Parallel Tempering Algorithm for Conformational Studies of Biological Molecules

Parameter Estimation by Density Functional Theory for a Lattice-gas Model of Br and Cl Chemisorption on Ag(100)

Parameterization of Theoretical Methods in the Calculation of Nano-expulsion Energies

Parametric perspective on highly excited states: case studies of CHBrClF and C2H2

Parametric Projection Operator Technique for Second Order Non-linear Response

Partition function for two-dimensional nearest neighbour Ising model in the presence of external magnetic field

Partitioning of the molecular density matrix over atoms and bonds

Path Integral Approach to the Calculation of Reaction Rates for a Reaction Coordinate Coupled to a Dual Harmonic Bath

Path integral evaluation of equilibrium isotope effects

Path integral evaluation of the kinetic isotope effects based on the quantum instanton approximation

Path integral formulation for quantum nonadiabatic dynamics and the mixed quantum-classical limit

Path integral virial estimator based on the scaling of fluctuation coordinates: Application to quantum clusters with fourth-order propagators