Path-integral Monte Carlo Simulations without the Sign Problem: Multilevel Blocking Approach for Effective Actions

Path-integral Monte-Carlo simulations for electronic dynamics on molecular chains: I. Sequential hopping and super exchange

Path-integral virial estimator for reaction rate calculation based on the quantum instanton approximation

Patterning molecular scale paramagnets at Au Surface: A root to Magneto-Molecular-Electronics

Peculiarities of Thermodynamic Simulation with the Method of Bound Affinity

Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n=2-8)

Performance of discrete heat engines and heat pumps in finite time

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

Permeation of Low-Z Atoms through Carbon Sheets: Density Functional Theory Study on Energy Barriers and Deformation Effects

Perspective on density functional theory

Perspectives on double-excitations in TDDFT

Perturbation Theory on Top of Optimized Effective Potential Method

Perturbation-Assisted Laser-Induced Atomic Fragment Fluorescence Spectroscopy: A Facile Route to Spin-Forbidden States

Perturbative treatment of intercenter coupling in Redfield theory

Phase changes in 38 atom Lennard-Jones clusters. I: A parallel tempering study in the canonical ensemble

Phase changes in 38 atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical

Phase Coexistence Properties of Polarizable Stockmayer Fluids

Phase space barriers and dividing surfaces in the absence of critical points of the potential energy

Photo-Chemical Applications of Phase-Modulus Interdependencies

Photo-driven Molecular Wankel Engine B$_{13}^+$