Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

(2014) Anyang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Full dimensional Franck-Condon factors for the acetylene à 1Au—X̃ Σg+1 transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes

(2014) G. Barratt Park et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface

(2014) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

(2014) Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A new approach toward transition state spectroscopy

(2013) Kirill Prozument et al.   FARADAY DISCUSSIONS

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies

(2013) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

(2013) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

High-Accuracy Estimates for the Vinylidene-Acetylene Isomerization Energy and the Ground State Rotational Constants of :C═CH2

(2013) Hyunwoo Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Isotope effect in normal-to-local transition of acetylene bending modes

(2012) Jianyi Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Quantum Dynamics Study on the Resonance Decay of Vinylidene

(2011) Bin Li et al.   CHEMPHYSCHEM

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State C2H2Potential Energy Surface

(2010) S. Joseph et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bifurcation Phase Diagram for C2H2Bending Dynamics Has a Tetracritical Point with Spectral Patterns†

(2010) Vivian Tyng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Full-dimensional quantum dynamics study of vinylidene–acetylene isomerization: a scheme using the normal mode Hamiltonian

(2010) Yinghui Ren et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

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

Catastrophe map and the role of individual resonances in C2H2 bending dynamics

(2009) Vivian Tyng et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia 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

Efficient quantum calculations of vibrational states of vinylidene in full dimensionality: A scheme with combination of methods

(2008) Bin Li et al.   JOURNAL OF CHEMICAL PHYSICS