Assessing weak hydrogen binding on Ca+ centers: An accurate many-body study with large basis sets

A quantum defect model for the s, p, d, and f Rydberg series of CaF

(2011) Jeffrey J. Kay et al.   JOURNAL OF CHEMICAL PHYSICS

Calcium-Decorated Carbyne Networks as Hydrogen Storage Media

(2011) Pavel B. Sorokin et al.   NANO LETTERS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Comment on “Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers”

(2010) Youhwa Ohk 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

Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states

(2009) Wirawan Purwanto et al.   JOURNAL OF CHEMICAL PHYSICS

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Resolutions of the Coulomb operator : Part III. Reduced-rank Schrödinger equations

(2009) Taweetham Limpanuparb et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pressure-induced diamond toβ-tin transition in bulk silicon: A quantum Monte Carlo study

(2009) Wirawan Purwanto 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

Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: First-principles calculations

(2009) Hoonkyung Lee et al.   PHYSICAL REVIEW B

Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers

(2009) Janghwan Cha et al.   PHYSICAL REVIEW LETTERS

Resolutions of the Coulomb operator

(2008) Sergey A. Varganov et al.   JOURNAL OF CHEMICAL PHYSICS

Eliminating spin contamination in auxiliary-field quantum Monte Carlo: Realistic potential energy curve of F2

(2008) Wirawan Purwanto et al.   JOURNAL OF CHEMICAL PHYSICS

Separation of long-range and short-range interactions in Rydberg states of diatomic molecules

(2008) Jeffrey J. Kay et al.   JOURNAL OF CHEMICAL PHYSICS

Spatially inhomogeneous phase in the two-dimensional repulsive Hubbard model

(2008) Chia-Chen Chang et al.   PHYSICAL REVIEW B