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

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

Roadmap to spline-fitting potentials in high dimensions

(2013) M. Patrício et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces

(2012) Bina Fu et al.   Journal of Chemical Theory and Computation

Roaming radicals in the thermal decomposition of dimethyl ether: Experiment and theory

(2011) R. Sivaramakrishnan et al.   COMBUSTION AND FLAME

Kinetics and dynamics of the NH3 + H → NH2 + H2 reaction using transition state methods, quasi-classical trajectories, and quantum-mechanical scattering

(2011) Jose C. Corchado et al.   JOURNAL OF CHEMICAL PHYSICS

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions

(2010) Oksana Tishchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer

(2010) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiclassical trajectory study of the postquenching dynamics of OH AΣ2+ by H2/D2 on a global potential energy surface

(2010) Bina Fu et al.   JOURNAL OF CHEMICAL PHYSICS

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

(2010) J. M. Bowman et al.   Journal of Physical Chemistry Letters

Permutationally invariant potential energy surfaces in high dimensionality

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

Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space

(2009) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Ab Initio Wavenumber Accurate Spectroscopy:1CH2and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces†

(2009) Richard Dawes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions

(2008) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS