Published in J Am Chem Soc on September 06, 2012
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. Chem Rev (2016) 0.84
Molecular orbital analysis of the hydrogen bonded water dimer. Sci Rep (2016) 0.81
Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell-Boltzmann Statistics versus Non-Ergodic Events. Angew Chem Int Ed Engl (2015) 0.76
Comment on "Nature of the chemical bond in protonated methane". J Phys Chem A (2007) 1.39
The fourth age of quantum chemistry: molecules in motion. Phys Chem Chem Phys (2011) 1.08
Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface. Science (2011) 1.01
Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation. Proc Natl Acad Sci U S A (2008) 0.95
Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction. J Chem Phys (2004) 0.94
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations. Phys Chem Chem Phys (2011) 0.89
Quasiclassical trajectory study of CH3NO2 decomposition via roaming mediated isomerization using a global potential energy surface. J Phys Chem A (2013) 0.89
The roaming atom pathway in formaldehyde decomposition. J Chem Phys (2006) 0.87
Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states. J Chem Phys (2006) 0.86
An ab initio potential surface describing abstraction and exchange for H+CH4. J Chem Phys (2006) 0.86
Ab initio potential energy and dipole moment surfaces for H5O2 +. J Chem Phys (2005) 0.86
Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface. J Chem Phys (2006) 0.86
CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction. J Am Chem Soc (2009) 0.85
On equilibrium structures of the water molecule. J Chem Phys (2005) 0.85
Spectroscopic signatures of proton transfer dynamics in the water dimer cation. J Chem Phys (2010) 0.85
Normal mode analysis using the driven molecular dynamics method. II. An application to biological macromolecules. J Chem Phys (2004) 0.83
Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions. J Chem Phys (2012) 0.83
Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics. J Phys Chem A (2007) 0.83
Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3(v1 = 0, 1) reactions using an ab initio potential energy surface. J Chem Phys (2009) 0.82
Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction. J Chem Phys (2009) 0.82
Communication: determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging. J Chem Phys (2011) 0.82
Quasiclassical trajectory study of formaldehyde unimolecular dissociation: H(2)CO-->H2 + CO, H + HCO. J Chem Phys (2005) 0.81
Deuteration effects on the structure and infrared spectrum of CH5(+). J Am Chem Soc (2006) 0.81
CH···O interaction lowers hydrogen transfer barrier to keto-enol tautomerization of β-cyclohexanedione: combined infrared spectroscopic and electronic structure calculation study. J Phys Chem A (2012) 0.81
Quantum deconstruction of the infrared spectrum of CH5+. Science (2006) 0.80
Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach. J Chem Phys (2004) 0.80
Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer. J Chem Phys (2009) 0.80
Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations. J Chem Phys (2009) 0.80
Adiabatic Jacobi corrections on the vibrational energy levels of H2(+) isotopologues. J Chem Phys (2009) 0.80
Formaldehyde photodissociation: dependence on total angular momentum and rotational alignment of the CO product. J Chem Phys (2007) 0.79
Energy disposal and thermal rate constants for the OH + HBr and OH + DBr reactions: quasiclassical trajectory calculations on an accurate potential energy surface. J Phys Chem A (2014) 0.79
Laser induced fluorescence spectroscopy of a mixed dimer between 2-pyridone and 7-azaindole. J Phys Chem A (2007) 0.78
Accessing multiple conical intersections in the 3s and 3p(x) photodissociation of the hydroxymethyl radical. J Phys Chem A (2013) 0.78
Three-state trajectory surface hopping studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces. J Am Chem Soc (2011) 0.78
Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface. J Chem Phys (2008) 0.78
Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface. J Chem Phys (2005) 0.78
Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl. J Chem Phys (2009) 0.78
"Roaming" dynamics in CH3CHO photodissociation revealed on a global potential energy surface. J Phys Chem A (2008) 0.78
Global potential energy surfaces for O((3)P) + H2O((1)A1) collisions. J Chem Phys (2010) 0.78
Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in small water and HCl clusters. Acc Chem Res (2014) 0.78
Argon predissociation spectroscopy of the OH-.H2O and Cl-.H2O complexes in the 1000-1900 cm(-1) region: intramolecular bending transitions and the search for the shared-proton fundamental in the hydroxide monohydrate. J Phys Chem A (2005) 0.78
Trajectory study of energy transfer and unimolecular dissociation of highly excited allyl with argon. J Phys Chem A (2014) 0.78
Electronic spectroscopy and photodissociation dynamics of the 1-hydroxyethyl radical CH3CHOH. J Phys Chem A (2008) 0.78
Collisional energy transfer in highly excited molecules. J Phys Chem A (2014) 0.77
The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both. J Am Chem Soc (2012) 0.77
Calculations of the IR spectra of bend fundamentals of (H2O)n=3,4,5 using the WHBB_2 potential and dipole moment surfaces. Phys Chem Chem Phys (2016) 0.77
Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation. J Chem Phys (2007) 0.77
Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE. J Chem Phys (2009) 0.77
Ab initio potential energy and dipole moment surfaces of (H2O)2. J Phys Chem A (2006) 0.77
Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface. Proc Natl Acad Sci U S A (2012) 0.77
Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces. J Phys Chem A (2014) 0.77
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer. J Chem Phys (2011) 0.76
The vibrational predissociation spectra of the H5O2 +RGn(RG = Ar,Ne) clusters: correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion. J Chem Phys (2005) 0.76
Vibrational analysis of the H5O2+ infrared spectrum using molecular and driven molecular dynamics. J Phys Chem A (2006) 0.76
The calculated infrared spectrum of Cl-H2O using a new full dimensional ab initio potential surface and dipole moment surface. J Chem Phys (2006) 0.75
Full-dimensional, ab initio potential energy and dipole moment surfaces for water. J Chem Phys (2009) 0.75
Local-monomer calculations of the intramolecular IR spectra of the cage and prism isomers of HOD(D2O)5 and HOD and D2O ice Ih. J Phys Chem B (2014) 0.75
Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters. J Chem Phys (2011) 0.75
Vibrational analysis of an ice Ih model from 0 to 4000 cm(-1) using the ab initio WHBB potential energy surface. J Phys Chem B (2013) 0.75
Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex. Spectrochim Acta A Mol Biomol Spectrosc (2013) 0.75
Experimental and theoretical investigations of the dissociation energy (D0) and dynamics of the water trimer, (H2O)3. J Phys Chem A (2013) 0.75
The calculated infrared spectrum of Cl- H2O using a full dimensional ab initio potential surface and dipole moment surface. J Chem Phys (2006) 0.75
Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: experiment validates theory. Proc Natl Acad Sci U S A (2012) 0.75
Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction. Proc Natl Acad Sci U S A (2010) 0.75
Imaging the state-specific vibrational predissociation of the ammonia-water hydrogen-bonded dimer. J Phys Chem A (2009) 0.75
Imaging the state-specific vibrational predissociation of the C2H2-NH3 hydrogen-bonded dimer. J Phys Chem A (2007) 0.75
Preface to special issue on computational spectroscopy. Spectrochim Acta A Mol Biomol Spectrosc (2013) 0.75
Photodissociation of CH3CHO at 248 nm: identification of the channels of roaming, triple fragmentation and the transition state. Phys Chem Chem Phys (2017) 0.75
"Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O. Phys Chem Chem Phys (2015) 0.75
Imaging study of vibrational predissociation of the HCl-acetylene dimer: pair-correlated distributions. Phys Chem Chem Phys (2006) 0.75
Chemical activation through super energy transfer collisions. J Am Chem Soc (2014) 0.75
Imaging studies of excited and dissociative States of hydroxymethylene produced in the photodissociation of the hydroxymethyl radical. J Phys Chem A (2014) 0.75
Mode-specific tunneling in the unimolecular dissociation of cis-HOCO to H + CO2. J Phys Chem A (2014) 0.75
Classical trajectory study of energy transfer in collisions of highly excited allyl radical with argon. J Phys Chem A (2013) 0.75
A global potential energy surface describing the N((2)D) + H2O reaction and a quasiclassical trajectory study of the reaction to NH + OH. J Phys Chem A (2014) 0.75
Can the fragmentation of hydrogen-bonded dimers be predicted: predissociation of C2H2-HX. J Phys Chem A (2010) 0.75
Ab initio deconstruction of the vibrational relaxation pathways of dilute HOD in ice Ih. J Am Chem Soc (2014) 0.75
Variational calculations of vibrational energies and IR spectra of trans- and cis-HOCO using new ab initio potential energy and dipole moment surfaces. J Phys Chem A (2012) 0.75
Isolating the spectral signature of H3O(+) in the smallest droplet of dissociated HCl acid. Phys Chem Chem Phys (2015) 0.75
On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H(+)3 up to dissociation. Phys Chem Chem Phys (2010) 0.75
Experiment and theory elucidate the multichannel predissociation dynamics of the HCl trimer: breaking up is hard to do. J Phys Chem A (2014) 0.75
Effect of hyperconjugation on ionization energies of hydroxyalkyl radicals. J Phys Chem A (2008) 0.75
Vibronic structure and ion core interactions in Rydberg states of diazomethane: an experimental and theoretical investigation. J Phys Chem A (2007) 0.75
Accurate ab initio determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes. Phys Chem Chem Phys (2005) 0.75
Multiphoton ionization and dissociation of diazirine: a theoretical and experimental study. J Phys Chem A (2009) 0.75
The mechanism of H-bond rupture: the vibrational pre-dissociation of C2H2-HCl and C2H2-DCl. Phys Chem Chem Phys (2007) 0.75
Photoinitiated Dynamics in Amorphous Solid Water via Nanoimprint Lithography. J Phys Chem A (2017) 0.75
Imaging the state-specific vibrational predissociation of the hydrogen chloride-water hydrogen-bonded dimer. J Phys Chem A (2010) 0.75
A new many-body potential energy surface for HCl clusters and its application to anharmonic spectroscopy and vibration-vibration energy transfer in the HCl trimer. J Phys Chem A (2014) 0.75
Competitive C-H and O-D bond fission channels in the UV photodissociation of the deuterated hydroxymethyl radical CH2OD. J Chem Phys (2004) 0.75
On-the-fly ab intito calculations of anharmonic vibrational frequencies: local-monomer theory and application to HCl clusters. J Chem Phys (2013) 0.75
Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: assignments and state interactions. J Phys Chem A (2007) 0.75
Diffusion Monte Carlo calculations of zero-point structures of partially deuterated isotopologues of H7(+). J Phys Chem B (2014) 0.75
Imaging H2O photofragments in the predissociation of the HCl-H2O hydrogen-bonded dimer. J Phys Chem A (2011) 0.75
Unimolecular processes in CH2OH below the dissociation barrier: O-H stretch overtone excitation and dissociation. J Chem Phys (2006) 0.75