Published in Org Lett on August 22, 2002
Möbius aromaticity and antiaromaticity in expanded porphyrins. Nat Chem (2009) 1.60
A concentric planar doubly π-aromatic B₁₉⁻ cluster. Nat Chem (2010) 0.93
The products of the thermal decomposition of CH3CHO. J Chem Phys (2011) 1.41
Carbonyl coordination chemistry from a new angle: a computational study of alpha-carbon acidity based on electrophile coordination geometry. Org Lett (2006) 0.92
HEAT: High accuracy extrapolated ab initio thermochemistry. J Chem Phys (2004) 0.91
High-accuracy extrapolated ab initio thermochemistry of the propargyl radical and the singlet C(3)H(2) carbenes. J Phys Chem A (2009) 0.90
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview. J Chem Phys (2008) 0.89
Infrared overtone spectroscopy and vibrational analysis of a Fermi resonance in nitric acid: Experiment and theory. J Chem Phys (2006) 0.85
Gas-phase structure determination of dihydroxycarbene, one of the smallest stable singlet carbenes. Angew Chem Int Ed Engl (2014) 0.84
Coupled-cluster methods including noniterative corrections for quadruple excitations. J Chem Phys (2005) 0.83
Studies of intersystem crossing dynamics in acetylene. J Chem Phys (2007) 0.82
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. J Chem Phys (2006) 0.80
Calculation of vibrational transition frequencies and intensities in water dimer: comparison of different vibrational approaches. J Phys Chem A (2008) 0.79
The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atomization schemes. Chemphyschem (2006) 0.78
Thermochemistry of key soot formation intermediates: C3H3 isomers. J Phys Chem A (2007) 0.78
Triplet instability in doublet systems. J Chem Phys (2004) 0.78
Accurate determination of the structure of cyclooctatetraene by femtosecond rotational coherence spectroscopy and ab initio calculations. J Phys Chem A (2008) 0.78
Towards highly accurate ab initio thermochemistry of larger systems: benzene. J Chem Phys (2011) 0.77
Introduction to the quantum chemistry 2012 issue. Chem Rev (2012) 0.77
A benchmark study of the vertical electronic spectra of the linear chain radicals C(2)H and C(4)H. J Chem Phys (2010) 0.77
Chirped-Pulse millimeter-Wave spectroscopy for dynamics and kinetics studies of pyrolysis reactions. Phys Chem Chem Phys (2014) 0.77
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory. J Chem Phys (2006) 0.77
Spectroscopy of the free phenalenyl radical. J Am Chem Soc (2011) 0.77
The vibronic level structure of the cyclopentadienyl radical. J Chem Phys (2008) 0.75
Infrared overtone spectroscopy and unimolecular decay dynamics of peroxynitrous acid. J Chem Phys (2005) 0.75
Theoretical study of reaction of ketene with water in the gas phase: formation of acetic acid? J Phys Chem A (2013) 0.75
HO + CO reaction rates and H/D kinetic isotope effects: master equation models with ab initio SCTST rate constants. J Phys Chem A (2013) 0.75
Note: Is it symmetric or not? J Chem Phys (2013) 0.75
Effects of roaming trajectories on the transition state theory rates of a reduced-dimensional model of ketene isomerization. J Phys Chem A (2013) 0.75
Propargyl radical: ab initio anharmonic modes and the polarized infrared absorption spectra of matrix-isolated HCCCH2. J Phys Chem A (2005) 0.75
Ab initio thermal rate calculations of HO + HO = O(3P) + H2O reaction and isotopologues. J Phys Chem A (2013) 0.75
Thermal decomposition of CH3CHO studied by matrix infrared spectroscopy and photoionization mass spectroscopy. J Chem Phys (2012) 0.75
Quasidiabatic states described by coupled-cluster theory. J Chem Phys (2009) 0.75
Attempted isolation and characterization of diazirinone (N2CO). J Org Chem (2010) 0.75
Electronic states of the quasilinear molecule propargylene (HCCCH) from negative ion photoelectron spectroscopy. J Am Chem Soc (2014) 0.75
Carbonyl diazide, OC(N3)2: synthesis, purification, and IR spectrum. Inorg Chem (2012) 0.75
Parallelization strategy for large-scale vibronic coupling calculations. J Phys Chem A (2014) 0.75
Ab initio simulation of the vibrationally resolved photoelectron spectrum of Si3-. J Chem Phys (2007) 0.75
Cation States of Ethane: HEAT Calculations and Vibronic Simulations of the Photoelectron Spectrum of Ethane. J Phys Chem A (2016) 0.75
Reaction of HO with CO: Tunneling Is Indeed Important. J Phys Chem Lett (2012) 0.75
The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants. J Chem Phys (2012) 0.75
Electron affinities, well depths, and vibrational spectroscopy of cis- and trans-HOCO. J Am Chem Soc (2011) 0.75
Ab initio reaction rate constants computed using semiclassical transition-state theory: HO + H2 → H2O + H and isotopologues. J Phys Chem A (2011) 0.75
Low-lying electronic states of cyclopentadienone. J Phys Chem A (2014) 0.75
Analysis of the HOOO torsional potential. J Chem Phys (2011) 0.75
The pure rotational spectrum of ruthenium monocarbide, RuC, and relativistic ab initio predictions. J Chem Phys (2013) 0.75
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples. J Chem Phys (2009) 0.75
An accurate molecular structure of phenyl, the simplest aryl radical. Angew Chem Int Ed Engl (2014) 0.75
Infrared absorption spectra of matrix-isolated cis, cis-HOONO and its ab initio CCSD(T) anharmonic vibrational bands. J Chem Phys (2006) 0.75
Kinetic isotope effects for Cl + CH4 ⇌ HCl + CH3 calculated using ab initio semiclassical transition state theory. J Phys Chem A (2012) 0.75
Detection of vibrational bending mode ν8 and overtone bands of the propargyl radical, HCCCH2 X̃ 2B1. J Phys Chem A (2010) 0.75
Reactive carbon-chain molecules: synthesis of 1-diazo-2,4-pentadiyne and spectroscopic characterization of triplet pentadiynylidene (H-C[triple bond]C-:C-C[triple bond]C-H). J Am Chem Soc (2006) 0.75
Elusive diazirinone, N2CO. Angew Chem Int Ed Engl (2011) 0.75
Simulation of Ã(2)A(1)←X̃(2)E laser excitation spectrum of CH3O and CD3O. Spectrochim Acta A Mol Biomol Spectrosc (2013) 0.75
High-accuracy estimates for the vinylidene-acetylene isomerization energy and the ground state rotational constants of :C═CH2. J Phys Chem A (2013) 0.75
Accurate ab initio thermal rate constants for reaction of O((3)P) with H2 and isotopic analogues. J Phys Chem A (2014) 0.75
Thermal Decomposition of Potential Ester Biofuels Part I: Methyl Acetate and Methyl Butanoate. J Phys Chem A (2017) 0.75
Dissociation energy of the HOOO radical. J Phys Chem A (2009) 0.75
On the vertical excitation energy of cyclopentadiene. J Chem Phys (2004) 0.75
Comparative ab initio studies on the molecular structure and spectroscopic properties of FeF2: Single reference versus multireference methods. J Chem Phys (2008) 0.75
Vibrational overtone spectrum of matrix isolated cis, cis-HOONO. J Chem Phys (2007) 0.75
A new approach toward transition state spectroscopy. Faraday Discuss (2013) 0.75
Nonadiabatic effects in the photoelectron spectrum of the pyrazolide-d3 anion: three-state interactions in the pyrazolyl-d3 radical. J Chem Phys (2006) 0.75
Hyperfine interactions and electric dipole moments in the [16.0]1.5(v = 6), [16.0]3.5(v = 7), and X2Δ(5/2) states of iridium monosilicide, IrSi. J Phys Chem A (2013) 0.75
Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations. J Chem Phys (2005) 0.75
On the molecular structure of HOOO. J Chem Phys (2012) 0.75
Photoelectron spectroscopy of anilinide and acidity of aniline. J Phys Chem A (2012) 0.75
Vibrational spectroscopy of nitroalkane chains using electron autodetachment and ar predissociation. J Phys Chem A (2008) 0.75
Vibronic structure of the formyloxyl radical (HCO2) via slow photoelectron velocity-map imaging spectroscopy and model Hamiltonian calculations. J Phys Chem A (2010) 0.75
Computational discovery of a novel automerization process for 1-fluorocyclopropene. Org Lett (2002) 0.75
Tunneling in a simple bond scission: the surprising Barrier in the H loss from HCOOH(+). J Phys Chem A (2010) 0.75
Approaching the basis set limit for transition metal compounds with highly polar bonds: a benchmark coupled-cluster study of the ScF3 and FeF3 molecular structures and spectra. J Chem Phys (2005) 0.75
A comparison of experimental and calculated spectra of HNO3 in the near-infrared using Fourier transform infrared spectroscopy and vibrational perturbation theory. J Chem Phys (2006) 0.75
Wavelength dependence of nitrate radical quantum yield from peroxyacetyl nitrate photolysis: experimental and theoretical studies. J Phys Chem A (2007) 0.75
Detection of the far-IR ν12 bending level in propargyl: a complete set of fundamentals for an important radical. J Phys Chem A (2012) 0.75
Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction. J Phys Chem A (2013) 0.75
Pyrolysis of furan in a microreactor. J Chem Phys (2013) 0.75
Polarized matrix infrared spectra of cyclopentadienone: observations, calculations, and assignment for an important intermediate in combustion and biomass pyrolysis. J Phys Chem A (2014) 0.75
High-accuracy extrapolated ab initio thermochemistry of the vinyl, allyl, and vinoxy radicals. J Phys Chem A (2012) 0.75
Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. J Chem Phys (2013) 0.75
Infrared spectrum of the propargyl peroxyl radical, HC[triple bond]C-CH2OO X 2A''. J Phys Chem A (2010) 0.75
Electronic transitions of C6H4+ isomers: neon matrix and theoretical studies. J Phys Chem A (2013) 0.75