Research Output per year
Research Output
2019
Formation of methyl ketenimine (CH3CH = C = NH) and ethylcyanide (CH3CH2C≡N) isomers through successive hydrogenations of acrylonitrile (CH2 = CH − C≡N) under interstellar conditions: The role of CH3C◦H − C≡N radical in the activation of the cyano group chemistry
Krim, L., Guillemin, J. C. & Woon, D. E., Mar 13 2019, In : Monthly Notices of the Royal Astronomical Society. 485, 4, p. 5210-5220 11 p.Research output: Contribution to journal › Article
2017
High level ab initio calculations on ClFn − (n = 1–6): Recoupled pair bonding involving a closed-shell central ion
Chen, L., Woon, D. E. & Dunning, T. H., Sep 15 2017, In : Computational and Theoretical Chemistry. 1116, p. 73-85 13 p.Research output: Contribution to journal › Article
2016
Recoupled Pair Bonding: Unifying the Theory of Valence for the Main Group Elements
Dunning, T. H., Woon, D. E., Xu, L. T., Takeshita, T. Y., Lindquist, B. A. & Leiding, J., Jan 1 2016, In : Annual Reports in Computational Chemistry. 12, p. 81-113 33 p.Research output: Contribution to journal › Article
2015
Quantum chemical protocols for modeling reactions and spectra in astrophysical ice analogs: The challenging case of the C+ + H2O reaction in icy grain mantles
Woon, D. E., Jan 1 2015, In : Physical Chemistry Chemical Physics. 17, 43, p. 28705-28718 14 p.Research output: Contribution to journal › Article
Thom H. Dunning, Jr. Contributions to chemical theory and computing
Wilson, A. K., Peterson, K. A. & Woon, D. E., Jan 1 2015, In : Theoretical Chemistry Accounts. 134, 1Research output: Contribution to journal › Editorial
2014
Bonding in PF2Cl, PF3Cl, and PF4Cl: Insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model
Leiding, J., Woon, D. E. & Dunning, T. H., Jan 1 2014, In : Theoretical Chemistry Accounts. 133, 2, p. 1-9 9 p.Research output: Contribution to journal › Article
Effects of ligand electronegativity on recoupled pair bonds with application to sulfurane precursors
Lindquist, B. A., Woon, D. E. & Dunning, T. H., Jul 31 2014, In : Journal of Physical Chemistry A. 118, 30, p. 5709-5719 11 p.Research output: Contribution to journal › Article
Electronic structure of H2S, SF2, and HSF and implications for hydrogen-substituted hypervalent sulfur fluorides
Lindquist, B. A., Woon, D. E. & Dunning, T. H., Feb 20 2014, In : Journal of Physical Chemistry A. 118, 7, p. 1267-1275 9 p.Research output: Contribution to journal › Article
Insights into the electronic structure of disulfur tetrafluoride isomers from generalized valence bond theory
Lindquist, B. A., Engdahl, A. L., Woon, D. E. & Dunning, T. H., Oct 30 2014, In : Journal of Physical Chemistry A. 118, 43, p. 10117-10126 10 p.Research output: Contribution to journal › Article
The Role of Recoupled Pair Bonding in Hypervalent Molecules
Woon, D. E. & Dunning, T. H., Jul 8 2014, The Chemical Bond: Chemical Bonding Across the Periodic Table. Wiley-Blackwell, Vol. 9783527333158. p. 49-70 22 p.Research output: Chapter in Book/Report/Conference proceeding › Chapter
2013
Bonding in sulfur-oxygen compounds - HSO/SOH and SOO/OSO: An example of recoupled pair π bonding
Lindquist, B. A., Takeshita, T. Y., Woon, D. E. & Dunning, T. H., Oct 8 2013, In : Journal of Chemical Theory and Computation. 9, 10, p. 4444-4452 9 p.Research output: Contribution to journal › Article
Calculated dipole moments for silicon and phosphorus compounds of astrophysical interest
Müller, H. S. P. & Woon, D. E., Dec 19 2013, In : Journal of Physical Chemistry A. 117, 50, p. 13868-13877 10 p.Research output: Contribution to journal › Article
High level ab initio calculations for ClFn+ (n = 1-6) ions: Refining the recoupled pair bonding model
Chen, L., Woon, D. E. & Dunning, T. H., May 23 2013, In : Journal of Physical Chemistry A. 117, 20, p. 4251-4266 16 p.Research output: Contribution to journal › Article
The first row anomaly and recoupled pair bonding in the halides of the late p-block elements
Dunning, T. H., Woon, D. E., Leiding, J. & Chen, L., Feb 19 2013, In : Accounts of chemical research. 46, 2, p. 359-368 10 p.Research output: Contribution to journal › Article
2012
A quantum chemical study of the formation of cyanide (CN -) and acetate (CH 3COO -) ions in astrophysical ices via proton transfer from HCN, HNC, or CH 3COOH to NH 3
Woon, D. E., Mar 15 2012, In : Computational and Theoretical Chemistry. 984, p. 108-112 5 p.Research output: Contribution to journal › Article
Insights into the unusual barrierless reaction between two closed shell molecules, (CH 3) 2S + F 2, and its H 2S + F 2 analogue: Role of recoupled pair bonding
Leiding, J., Woon, D. E. & Dunning, T. H., May 31 2012, In : Journal of Physical Chemistry A. 116, 21, p. 5247-5255 9 p.Research output: Contribution to journal › Article
Theoretical studies of the excited doublet states of SF and SCl and singlet states of SF 2, SFCl, and SCl 2
Leiding, J., Woon, D. E. & Dunning, T. H., Feb 16 2012, In : Journal of Physical Chemistry A. 116, 6, p. 1655-1662 8 p.Research output: Contribution to journal › Article
2011
A theoretical investigation of the plausibility of reactions between ammonia and carbonyl species (Formaldehyde, Acetaldehyde, and Acetone) in interstellar ice analogs at ultracold temperatures
Chen, L. & Woon, D. E., May 26 2011, In : Journal of Physical Chemistry A. 115, 20, p. 5166-5183 18 p.Research output: Contribution to journal › Article
Bonding and isomerism in SFn -1Cl (n = 1-6): A quantum chemical study
Leiding, J., Woon, D. E. & Dunning, T. H., Jan 27 2011, In : Journal of Physical Chemistry A. 115, 3, p. 329-341 13 p.Research output: Contribution to journal › Article
Bonding in SCln (n = 1-6): A quantum chemical study
Leiding, J., Woon, D. E. & Dunning, T. H., May 12 2011, In : Journal of Physical Chemistry A. 115, 18, p. 4757-4764 8 p.Research output: Contribution to journal › Article
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
Prascher, B. P., Woon, D. E., Peterson, K. A., Dunning, T. H. & Wilson, A. K., Jan 1 2011, In : Theoretical Chemistry Accounts. 128, 1, p. 69-82 14 p.Research output: Contribution to journal › Article
Hypervalency and recoupled pair bonding in the p-block elements
Woon, D. E. & Dunning, T. H., Jan 2011, In : Computational and Theoretical Chemistry. 963, 1, p. 7-12 6 p.Research output: Contribution to journal › Article
Ion-ice astrochemistry: Barrierless low-energy deposition pathways to HCOOH, CH3OH, and CO2 on icy grain mantles from precursor cations
Woon, D. E., Feb 10 2011, In : Astrophysical Journal. 728, 1Research output: Contribution to journal › Article
2010
A DFT and ab Initio benchmarking study of metal-Alkane interactions and the activation of carbon-hydrogen bonds
Flener-Lovitt, C., Woon, D. E., Dunning, T. H. & Girolami, G. S., Mar 1 2010, In : Journal of Physical Chemistry A. 114, 4, p. 1843-1851 9 p.Research output: Contribution to journal › Article
Recoupled pair bonding in PFn (n=1-5)
Woon, D. E. & Dunning, T. H., Aug 26 2010, In : Journal of Physical Chemistry A. 114, 33, p. 8845-8851 7 p.Research output: Contribution to journal › Article
2009
A comparison between polar covalent bonding and hypervalent recoupled pair bonding in diatomic chalcogen halide species {O,S,Se} {F,Cl,Br}
Woon, D. E. & Dunning, T. H., Jan 1 2009, In : Molecular Physics. 107, 8-12, p. 991-998 8 p.Research output: Contribution to journal › Article
Bonding in ClFn (n = 1-7) Molecules: Further insight into the electronic structure of hypervalent molecules and recoupled pair bonds
Chen, L., Woon, D. E. & Dunning, T. H., Nov 12 2009, In : Journal of Physical Chemistry A. 113, 45, p. 12645-12654 10 p.Research output: Contribution to journal › Article
Is HO2+ a detectable interstellar molecule?
Widicus Weaver, S. L., Woon, D. E., Ruscic, B. & McCall, B. J., Jan 1 2009, In : Astrophysical Journal. 697, 1, p. 601-609 9 p.Research output: Contribution to journal › Article
Modeling chemical growth processes in Titan's atmosphere 2. Theoretical study of reactions between C2H and ethene, propene, 1-butene, 2-butene, isobutene, trimethylethene, and tetramethylethene
Woon, D. E. & Park, J. Y., Aug 1 2009, In : Icarus. 202, 2, p. 642-655 14 p.Research output: Contribution to journal › Article
Quantum chemical predictions of the properties of known and postulated neutral interstellar molecules
Woon, D. E. & Herbst, E., Dec 28 2009, In : Astrophysical Journal, Supplement Series. 185, 2, p. 273-288 16 p.Research output: Contribution to journal › Article
Theory of hypervalency: Recoupled pair bonding in SF n (n = 1-6)
Woon, D. E. & Dunning, T. H., Jul 9 2009, In : Journal of Physical Chemistry A. 113, 27, p. 7915-7926 12 p.Research output: Contribution to journal › Article
2008
A laboratory and theoretical study of silicon hydroxide SiOH
McCarthy, M. C., Tamassia, F., Woon, D. E. & Thaddeus, P., Nov 25 2008, In : Journal of Chemical Physics. 129, 18, 184301.Research output: Contribution to journal › Article
2007
Electron affinity of NO
Arrington, C. A., Dunning, T. H. & Woon, D. E., Nov 28 2007, In : Journal of Physical Chemistry A. 111, 44, p. 11185-11188 4 p.Research output: Contribution to journal › Article
Quantum chemical evaluation of the astrochemical significance of reactions between S atom and acetylene or ethylene
Woon, D. E., Nov 28 2007, In : Journal of Physical Chemistry A. 111, 44, p. 11249-11253 5 p.Research output: Contribution to journal › Article
2006
Ab Initio quantum chemical studies of reactions in astrophysical ices - Reactions involving CH3OH, CO2, CO, and HNCO in H 2CO/NH3/H2O ices
Woon, D. E., Dec 1 2006, ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations. p. 305-314 10 p. (AIP Conference Proceedings; vol. 855).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
Modeling chemical growth processes in Titan's atmosphere: 1. Theoretical rates for reactions between benzene and the ethynyl (C2H) and cyano (CN) radicals at low temperature and pressure
Woon, D. E., Dec 11 2006, In : Chemical Physics. 331, 1, p. 67-76 10 p.Research output: Contribution to journal › Article
Theoretical modeling of formic acid (HCOOH), formate (HCOO-), and ammonium-nh4+ vibrational spectra in astrophysical ICES
Park, J. Y. & Woon, D. E., Sep 10 2006, In : Astrophysical Journal. 648, 2 I, p. 1285-1290 6 p.Research output: Contribution to journal › Article
2004
Computational confirmation of the carrier for the "XCN" interstellar ice band: OCN- charge transfer complexes
Park, J. Y. & Woon, D. E., Jan 20 2004, In : Astrophysical Journal. 601, 1 IIResearch output: Contribution to journal › Article
Photoionization in ultraviolet processing of astrophysical ice analogs at cryogenic temperatures
Woon, D. E., Jan 1 2004, In : Advances in Space Research. 33, 1, p. 44-48 5 p.Research output: Contribution to journal › Article
Photoionization of benzene and small polycyclic aromatic hydrocarbons in ultraviolet-processed astrophysical ices: A computational study
Woon, D. E. & Park, J. Y., May 20 2004, In : Astrophysical Journal. 607, 1 I, p. 342-345 4 p.Research output: Contribution to journal › Article
Theoretical investigation of OCN- charge-transfer complexes in condensed-phase media: Spectroscopic properties in amorphous ice
Park, J. Y. & Woon, D. E., Aug 5 2004, In : Journal of Physical Chemistry A. 108, 31, p. 6589-6598 10 p.Research output: Contribution to journal › Article
2002
Ab initio quantum chemical studies of reactions in astrophysical ices. 4. Reactions in ices involving HCOOH, CH2NH, HCN, HNC, NH3, and H2O
Woon, D. E., Mar 12 2002, In : International Journal of Quantum Chemistry. 88, 1, p. 226-235 10 p.Research output: Contribution to journal › Article
Modeling gas-grain chemistry with quantum chemical cluster calculations. I. Heterogeneous hydrogenation of CO and H2CO on icy grain mantles
Woon, D. E., Apr 10 2002, In : Astrophysical Journal. 569, 1 I, p. 541-548 8 p.Research output: Contribution to journal › Article
Pathways to glycine and other amino acids in ultraviolet-irradiated astrophysical ices determined via quantum chemical modeling
Woon, D. E., Jun 1 2002, In : Astrophysical Journal. 571, 2 II, p. L177-L180Research output: Contribution to journal › Article
2001
Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH- and GeH-
Woon, D. E. & Beck, D. R., Oct 19 2001, In : Chemical Physics Letters. 347, 1-3, p. 255-260 6 p.Research output: Contribution to journal › Article
Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices: 2. Reactions in H2CO/HCN/HNC/H2O Ices
Woon, D. E., Jan 1 2001, In : Icarus. 149, 1, p. 277-284 8 p.Research output: Contribution to journal › Article
Ab initio quantum chemical studies of reactions in astrophysical ices 3. Reactions of HOCH2NH2 formed in H2CO/NH3/H2O ices
Woon, D. E., Oct 18 2001, In : Journal of Physical Chemistry A. 105, 41, p. 9478-9481 4 p.Research output: Contribution to journal › Article
1999
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
Wilson, A. K., Woon, D. E., Peterson, K. A. & Dunning, T. H., Apr 22 1999, In : Journal of Chemical Physics. 110, 16, p. 7667-7676 10 p.Research output: Contribution to journal › Article
Quantum scattering calculations for H2S-He between 1-600 K in comparison with pressure broadening, shift, and time resolved double resonance experiments
Ball, C. D., Mengel, M., De Lucia, F. C. & Woon, D. E., Nov 15 1999, In : Journal of Chemical Physics. 111, 19, p. 8893-8903 11 p.Research output: Contribution to journal › Article
1998
An ab initio model system investigation of the proposed mechanism for activation of peroxidases: Cooperative catalytic contributions from the ion and microsolvent water
Wood, D. E. & Loew, G. H., Dec 10 1998, In : Journal of Physical Chemistry A. 102, 50, p. 10380-10384 5 p.Research output: Contribution to journal › Article