Potential energy surfaces of quintet and singlet O4

Quasi-resonant vibrational energy transfer in N2+N2 collisions: Effect of the long-range interaction

(2015) Ernesto Garcia et al.   CHEMICAL PHYSICS LETTERS

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions

(2015) Jason D. Bender et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Global ab initio ground-state potential energy surface of N4” [J. Chem. Phys. 139, 044309 (2013)]

(2014) Yuliya Paukku et al.   JOURNAL OF CHEMICAL PHYSICS

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N4

(2014) Jason D. Bender et al.   JOURNAL OF CHEMICAL PHYSICS

Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes On (n ≤ 6) in the Covalently Bound and van der Waals Forms: Ab Initio Study at the CCSD(T) Level

(2012) Oleg B. Gadzhiev et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The complete active space SCF method in a fock-matrix-based super-CI formulation

(2010) Björn O. Roos   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum

(2010) Laimutis Bytautas et al.   JOURNAL OF CHEMICAL PHYSICS

Global ab initio potential energy surfaces for the O2(Σ3g−)+O2(Σ3g−) interaction

(2010) Massimiliano Bartolomei et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

(2009) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

Accurate ab initio intermolecular potential energy surface for the quintet state of the O2(Σg−3)–O2(Σg−3) dimer

(2008) Massimiliano Bartolomei et al.   JOURNAL OF CHEMICAL PHYSICS