Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation

Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

(2012) Jeng-Da Chai et al.   CHEMICAL PHYSICS LETTERS

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections

(2012) You-Sheng Lin et al.   JOURNAL OF CHEMICAL PHYSICS

Structural trends of ionized water networks: Infrared spectroscopy of watercluster radical cations (H2O)n+ (n = 3–11)

(2011) Kenta Mizuse et al.   Chemical Science

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Water Dimer Cation: Density Functional Theory vs Ab Initio Theory

(2009) Han Myoung Lee et al.   Journal of Chemical Theory and Computation

Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics

(2009) Qianyi Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopic Study of the Ion−Radical H-Bond in H4O2+†

(2009) George H. Gardenier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimal operators for Hartree–Fock exchange from long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   CHEMICAL PHYSICS LETTERS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Application of a kinetic energy partitioning scheme for ab initio molecular dynamics to reactions associated with ionization in water tetramers

(2008) Ayako Furuhama et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS