David E Woon

2021

Quantum Chemical Cluster Studies of Cation-Ice Reactions for Astrochemical Applications: Seeking Experimental Confirmation

Woon, D. E., Feb 2 2021, In: Accounts of chemical research. 54, 3, p. 490-497 8 p.

Research output: Contribution to journal › Article › peer-review

Theoretical kinetic studies of Venus chemistry. Formation and destruction of SCl, SCl₂, and HSCl

Woon, D. E., Maffucci, D. M. & Herbst, E., Jan 15 2021, In: Icarus. 354, 114051.

Research output: Contribution to journal › Article › peer-review

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 › peer-review

2017

High level ab initio calculations on ClF_n ⁻ (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 › peer-review

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 › peer-review

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 › peer-review

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., 2014, In: Theoretical Chemistry Accounts. 133, 2, p. 1-9 9 p., 1428.

Research output: Contribution to journal › Article › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

High level ab initio calculations for ClF_n⁺ (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 › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

Bonding and isomerism in SF_{n -1}Cl (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 › peer-review

Bonding in SCl_n (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 › peer-review

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 › peer-review

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 › peer-review

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, 1

Research output: Contribution to journal › Article › peer-review

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 › peer-review

Recoupled pair bonding in PF_n (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 › peer-review

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 › peer-review

Bonding in ClF_n (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 › peer-review

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 › peer-review

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 › peer-review

Quantum chemical predictions of the properties of known and postulated neutral interstellar molecules

Woon, D. E. & Herbst, E., 2009, In: Astrophysical Journal, Supplement Series. 185, 2, p. 273-288 16 p.

Research output: Contribution to journal › Article › peer-review

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 › peer-review

2008

A laboratory and theoretical study of silicon hydroxide SiOH

McCarthy, M. C., Tamassia, F., Woon, D. E. & Thaddeus, P., 2008, In: Journal of Chemical Physics. 129, 18, 184301.

Research output: Contribution to journal › Article › peer-review

2007

Electron affinity of NO

Arrington, C. A., Dunning, T. H. & Woon, D. E., 2007, In: Journal of Physical Chemistry A. 111, 44, p. 11185-11188 4 p.

Research output: Contribution to journal › Article › peer-review

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 › peer-review

2006

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 › peer-review

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 › peer-review

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 II, p. L63-L66

Research output: Contribution to journal › Article › peer-review

Open Access

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 › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

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-L180

Research output: Contribution to journal › Article › peer-review

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 › peer-review

Ab Initio Quantum Chemical Studies of Reactions in Astrophysical Ices: 2. Reactions in H₂CO/HCN/HNC/H₂O Ices

Woon, D. E., Jan 2001, In: Icarus. 149, 1, p. 277-284 8 p.

Research output: Contribution to journal › Article › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

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 › peer-review

Benchmark calculations with correlated molecular wave functions. IX. the weakly bound complexes Ar-H₂ and Ar-HCl

Woon, D. E., Peterson, K. A. & Dunning, T. H., Dec 1 1998, In: Journal of Chemical Physics. 109, 6, p. 2233-2241 9 p.

Research output: Contribution to journal › Article › peer-review

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