Diffusion monte carlo study of the hydrogen molecules adsorbed on C4H3Li

Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules

(2010) Norbert Nemec et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

(2010) Y. Y. Sun et al.   PHYSICAL REVIEW B

Quantum Monte Carlo calculations of dihydrogen binding energetics on Ca cations: An assessment of errors in density functionals for weakly bonded systems

(2010) Michal Bajdich et al.   PHYSICAL REVIEW B

Systematic Reduction of Sign Errors in Many-Body Calculations of Atoms and Molecules

(2010) Michal Bajdich et al.   PHYSICAL REVIEW LETTERS

Ab initio design of Ca-decorated organic frameworks for high capacity molecular hydrogen storage with enhanced binding

(2009) Y. Y. Sun et al.   APPLIED PHYSICS LETTERS

The water-benzene interaction: Insight from electronic structure theories

(2009) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Excited states of methylene from quantum Monte Carlo

(2009) Paul M. Zimmerman et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen-fuelled vehicles

(2009) Louis Schlapbach   NATURE

Ionization-induced enhancement of hydrogen storage in metalizedC2H4andC5H5molecules

(2009) C. S. Liu et al.   PHYSICAL REVIEW B

Ab initiocalculations predicting the existence of an oxidized calcium dihydrogen complex to store molecular hydrogen in densities up to 100 g/L

(2009) Yong-Hyun Kim et al.   PHYSICAL REVIEW B

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study

(2008) Todd D. Beaudet et al.   JOURNAL OF CHEMICAL PHYSICS

Recent progress in hydrogen storage

(2008) Ping Chen et al.   Materials Today

Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations

(2008) M. Pozzo et al.   PHYSICAL REVIEW B

Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations

(2008) M. Pozzo et al.   PHYSICAL REVIEW B

Calcium as the Superior Coating Metal in Functionalization of Carbon Fullerenes for High-Capacity Hydrogen Storage

(2008) Mina Yoon et al.   PHYSICAL REVIEW LETTERS