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Advances in Chemical Physics
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book
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January 1999 |
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Discrete-Variable Representations and their Utilization
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book
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January 2000 |
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Accurate Quantum Dynamics Study on the Resonance Decay of Vinylidene
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journal
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June 2011 |
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A Refined Quartic Forcefield for Acetylene: Accurate Calculation of the Vibrational Spectrum
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journal
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February 1993 |
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Ab initio quantum dynamical study of the vinylidene-acetylene isomerization
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journal
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November 1998 |
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Observation of X1A1 vinylidene by photoelectron spectroscopy of the C2H2− ion
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journal
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September 1983 |
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Anharmonic force field of acetylene
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journal
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January 1976 |
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Full-dimensional quantum calculation of the vibrational energy levels of hydrogen peroxide (HOOH)
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journal
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April 2000 |
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Full-dimensional quantum calculations of vibrational energy levels of acetylene (HCCH) up to 13,000 cm−1
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journal
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November 2002 |
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A new ab initio potential energy surface describing acetylene/vinylidene isomerization
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journal
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January 2003 |
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A scaled ab initio potential energy surface for acetylene and vinylidene
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journal
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August 2003 |
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RRKM model of C2H4 dissociation: Heat of formation of vinylidene
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journal
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June 1989 |
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The Dance of Molecules: New Dynamical Perspectives on Highly Excited Molecular Vibrations
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journal
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April 2007 |
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The 1,2 hydrogen shift: a common vehicle for the disappearance of evanescent molecular species
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journal
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August 1979 |
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Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
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journal
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November 2009 |
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Long Live Vinylidene! A New View of the H 2 CC: → HC⋮CH Rearrangement from ab Initio Molecular Dynamics
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journal
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January 2001 |
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Vinylidene: a very shallow minimum on the C2H2 potential energy surface
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journal
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April 1981 |
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Spectral Patterns of Chaotic Acetylene †
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journal
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November 2000 |
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Electronic Signatures of Large Amplitude Motions: Dipole Moments of Vibrationally Excited Local-Bend and Local-Stretch States of S 0 Acetylene †
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journal
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September 2006 |
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Bifurcation Phase Diagram for C 2 H 2 Bending Dynamics Has a Tetracritical Point with Spectral Patterns †
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journal
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September 2010 |
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Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State C 2 H 2 Potential Energy Surface
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journal
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December 2010 |
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High-Accuracy Estimates for the Vinylidene-Acetylene Isomerization Energy and the Ground State Rotational Constants of :C═CH 2
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journal
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May 2013 |
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Potential Energy Surfaces Fitted by Artificial Neural Networks
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journal
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March 2010 |
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Dispersed Fluorescence Spectrum of Acetylene from the à 1 A u Origin: Recognition of Polyads and Test of Multiresonant Effective Hamiltonian Model for the X̃ State
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journal
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January 1996 |
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Acetylene at the Threshold of Isomerization
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journal
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April 2000 |
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Full-dimensional quantum dynamics study of vinylidene–acetylene isomerization: a scheme using the normal mode Hamiltonian
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journal
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January 2011 |
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Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
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journal
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January 2011 |
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A new approach toward transition state spectroscopy
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journal
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January 2013 |
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A nine-dimensional global potential energy surface for NH 4 (X 2 A 1 ) and kinetics studies on the H + NH 3 ↔ H 2 + NH 2 reaction
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journal
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January 2014 |
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A single Lanczos propagation method for calculating transition amplitudes. II. Modified QL and symmetry adaptation
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journal
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January 2001 |
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The infrared-ultraviolet dispersed fluorescence spectrum of acetylene: New classes of bright states
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journal
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May 2001 |
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Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers
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journal
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March 2001 |
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Barrier recrossing in the vinylidene–acetylene isomerization reaction: A five-dimensional ab initio quantum dynamical investigation
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journal
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November 2001 |
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Reduced dimensionality quantum calculations of acetylene↔vinylidene isomerization
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journal
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April 2002 |
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Full dimensionality quantum calculations of acetylene/vinylidene isomerization
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journal
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September 2002 |
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Vibrational Spectroscopic Database on Acetylene, X̃ 1Σg+ (12C2H2, 12C2D2, and 13C2H2)
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journal
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September 2003 |
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Probing highly excited vibrational eigenfunctions using a modified single Lanczos propagation method: Application to acetylene (HCCH)
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journal
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January 2003 |
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Periodic orbits and bifurcation diagrams of acetylene/vinylidene revisited
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journal
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May 2003 |
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Full-dimensionality quantum calculations of acetylene–vinylidene isomerization
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journal
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June 2003 |
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Calculating energy levels of isomerizing tetra-atomic molecules. II. The vibrational states of acetylene and vinylidene
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journal
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February 2005 |
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Vinylidene-acetylene cation isomerization investigated by large scale ab initio calculations
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journal
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June 2006 |
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Calculating vibrational energies and wave functions of vinylidene using a contracted basis with a locally reorthogonalized coupled two-term Lanczos eigensolver
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journal
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September 2006 |
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A simple and efficient CCSD(T)-F12 approximation
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journal
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December 2007 |
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Efficient quantum calculations of vibrational states of vinylidene in full dimensionality: A scheme with combination of methods
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journal
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July 2008 |
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Catastrophe map and the role of individual resonances in C2H2 bending dynamics
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journal
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April 2009 |
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Simplified CCSD(T)-F12 methods: Theory and benchmarks
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journal
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February 2009 |
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Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
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journal
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February 2010 |
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Isotope effect in normal-to-local transition of acetylene bending modes
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journal
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January 2012 |
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Reaction path Hamiltonian for polyatomic molecules
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journal
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January 1980 |
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Vinylidene: Potential energy surface and unimolecular reaction dynamics
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journal
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May 1984 |
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Fluorescence and stimulated emission S 1 → S 0 spectra of acetylene: Regular and ergodic regions
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journal
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July 1985 |
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Evidence of quantum ergodicity in stimulated emission pumping spectra of acetylene
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journal
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July 1985 |
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High resolution spectroscopic detection of acetylene–vinylidene isomerization by spectral cross correlation
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journal
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October 1989 |
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A study of the singlet and triplet states of vinylidene by photoelectron spectroscopy of H 2 C=C − , D 2 C=C − , and HDC=C − . Vinylidene–acetylene isomerization
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journal
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November 1989 |
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Approximate constants of motion and energy transfer pathways in highly excited acetylene
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journal
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December 1991 |
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Rotation–vibration interactions in highly excited states of SO 2 and H 2 CO
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journal
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November 1991 |
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Vibrationally highly excited acetylene as studied by dispersed fluorescence and stimulated emission pumping spectroscopy: Vibrational assignment of the feature states
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journal
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November 1991 |
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A finite basis‐discrete variable representation calculation of vibrational levels of planar acetylene
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journal
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September 1992 |
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Highly excited vibrational states of acetylene: A variational calculation
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journal
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July 1993 |
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Intramolecular vibrational redistribution of energy in the stimulated emission pumping spectrum of acetylene
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journal
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November 1993 |
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Mode‐selective infrared excitation of linear acetylene
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journal
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March 1995 |
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Periodic orbits, bifurcation diagrams and the spectroscopy of C 2 H 2 system
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journal
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September 1995 |
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The bending dynamics of acetylene
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journal
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July 1996 |
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Quantum, semiclassical and classical dynamics of the bending modes of acetylene
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journal
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July 1996 |
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Bending dynamics from acetylene spectra: Normal, local, and precessional modes
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journal
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December 1996 |
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Vibrational eigenvalues and eigenfunctions for planar acetylene by wave-packet propagation, and its mode-selective infrared excitation
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journal
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September 1997 |
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Numerical pattern recognition analysis of acetylene dispersed fluorescence spectra
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journal
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May 1998 |
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Pure bending dynamics in the acetylene X̃ 1Σg+ state up to 15 000 cm−1 of internal energy
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journal
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July 1998 |
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Quantum mechanical calculation of resonance tunneling in acetylene isomerization via the vinylidene intermediate
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journal
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July 1998 |
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Anomalously slow intramolecular vibrational redistribution in the acetylene X̃ 1Σg+ state above 10 000 cm−1 of internal energy
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journal
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September 1998 |
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The vibrational energy pattern in acetylene (IV): Updated global vibration constants for 12C2H2
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journal
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January 1999 |
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An estimation of the isomerization energy of acetylene
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journal
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January 1999 |
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Local mode behavior in the acetylene bending system
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journal
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January 1999 |
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Vibrational structure in the vinylidene anion photoelectron spectrum: Closing the gap between theory and experiment
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journal
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March 1999 |
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State-by-state assignment of the bending spectrum of acetylene at 15 000 cm −1 : A case study of quantum-classical correspondence
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journal
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July 1999 |
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A single Lanczos propagation method for calculating transition amplitudes
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journal
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December 1999 |
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Permutation invariant polynomial neural network approach to fitting potential energy surfaces
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journal
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August 2013 |
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An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies
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journal
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August 2013 |
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Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
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journal
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November 2013 |
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Quantum and quasi-classical dynamics of the OH + CO → H + CO 2 reaction on a new permutationally invariant neural network potential energy surface
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journal
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January 2014 |
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A nine-dimensional ab initio global potential energy surface for the H 2 O + + H 2 → H 3 O + + H reaction
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journal
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June 2014 |
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Full dimensional Franck-Condon factors for the acetylene à 1 A u —X̃ Σg+1 transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes
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journal
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October 2014 |
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A potential energy surface for the ground state of acetylene, H 2 C 2 ( [Xtilde] 1 Σ g + )
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journal
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September 1980 |
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Potential models and local mode vibrational eigenvalue calculations for acetylene
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journal
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December 1982 |
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Spectroscopy and energetics of the acetylene molecule: dynamical complexity alongside structural simplicity
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journal
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October 2006 |
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Permutationally invariant potential energy surfaces in high dimensionality
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journal
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October 2009 |
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Neural Networks in Chemical Reaction Dynamics
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January 2012 |
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Study of Unimolecular Reactions by Coulomb Explosion Imaging: The Nondecaying Vinylidene
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journal
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October 1998 |
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Training feedforward networks with the Marquardt algorithm
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journal
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January 1994 |