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Subha Pratihar et al.
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Bina Fu et al.
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Na Liu et al.
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Gabor Czako et al.
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Jun Li et al.
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Bin Jiang et al.
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Jun Li et al.
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Fanbin Meng et al.
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Gabor Czako et al.
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Gabor Czako et al.
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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
Joel M. Bowman et al.
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Gabor Czako et al.
SCIENCE (2011)
Steric Control of the Reaction of CH Stretch-Excited CHD3 with Chlorine Atom
Fengyan Wang et al.
SCIENCE (2011)
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
Zhen Xie et al.
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Permutationally invariant potential energy surfaces in high dimensionality
Bastiaan J. Braams et al.
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Joshua P. Layfield et al.
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Orlando Roberto-Neto et al.
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A. M. Zolot et al.
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Stuart J. Greaves et al.
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Do vibrational excitations of CHD3 preferentially promote reactivity toward the chlorine atom?
Shannon Yan et al.
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New analytical potential energy surface for the F(2P)+CH4 hydrogen abstraction reaction:: Kinetics and dynamics
J. Espinosa-Garcia et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Rotationally resolved reactive scattering:: Imaging detailed Cl+C2H6 reaction dynamics
Cunshun Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Observation of Feshbach resonances in the F+H2 → HF+H reaction
MH Qiu et al.
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Stereodynamics of chlorine atom reactions with organic molecules
C Murray et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Ab initio and direct quasiclassical-trajectory study of the F+CH4→HF+CH3 reaction -: art. no. 214305
D Troya
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Reactive scattering dynamics in atom plus polyatomic systems:: F+C2H6→HF(v,J)+C2H5 -: art. no. 124310
ES Whitney et al.
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Dynamically weighted multiconfiguration self-consistent field:: Multistate calculations for F+H2O→HF+OH reaction paths
MP Deskevich et al.
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The dynamics of chlorine-atom reactions with polyatomic organic molecules
C Murray et al.
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The temperature dependence of the rate constant for the reaction F+C2H6
A Persky
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JP Camden et al.
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The relative reactivity of the stretch-bend combination vibrations of CH4 in the Cl (2P3/2)+CH4 reaction
S Yoon et al.
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ZH Kim et al.
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ABC: a quantum reactive scattering program
D Skouteris et al.
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Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
A Berning et al.
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RT Skodje et al.
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