Density functional theory guided Monte Carlo simulations: Application to melting of Na13

The rotation-vibration spectrum for Scarf II potential

(2010) Wen-Chao Qiang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Optimal sampling efficiency in Monte Carlo simulation with an approximate potential

(2009) Joshua D. Coe et al.   JOURNAL OF CHEMICAL PHYSICS

Nested Markov chain Monte Carlo sampling of a density functional theory potential: Equilibrium thermodynamics of dense fluid nitrogen

(2009) Joshua D. Coe et al.   JOURNAL OF CHEMICAL PHYSICS

Comprehensive study of sodium, copper, and silver clusters over a wide range of sizes 2≤N≤75

(2009) Masahiro Itoh et al.   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo free energy calculations using electronic structure methods

(2008) Daniel R. Matusek et al.   JOURNAL OF CHEMICAL PHYSICS

Nanosolids, Slushes, and Nanoliquids: Characterization of Nanophases in Metal Clusters and Nanoparticles

(2008) Zhen Hua Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Periodic trends in the geometric structures of 13-atom metal clusters

(2008) Yan Sun et al.   PHYSICAL REVIEW B