David E Woon

2024

Benchmarking Time-dependent Density Functional Theory for the prediction of electronic absorption spectra of amorphous ices for astrochemical applications

Woon, D. E., 2024, In: Molecular Physics. 122, 7-8, e2254419.

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

Formation of hydroxide anions in amorphous astrophysical ices and recombination with protons: a quantum chemical study

Woon, D. E., Jan 1 2024, In: Monthly Notices of the Royal Astronomical Society. 527, 1, p. 1357-1363 7 p., stad3242.

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

Open Access

Formation of Sodium-bearing species in the interstellar medium

Acharyya, K., Woon, D. E. & Herbst, E., Jan 1 2024, In: Monthly Notices of the Royal Astronomical Society. 527, 2, p. 1722-1732 11 p.

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

Open Access

2022

Icy Grain Mantle Surface Astrochemistry of MgNC: The Emergence of Metal Ion Catalysis Studied via Model Ice Cluster Calculations

Woon, D. E., Aug 11 2022, In: Journal of Physical Chemistry A. 126, 31, p. 5186-5194 9 p.

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

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

The formation of glycolonitrile (HOCH2CN) from reactions of C+ with HCN and HNC on icy grain mantles

Woon, D. E., Jan 1 2021, In: Astrophysical Journal. 906, 1, abc691.

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

Open Access

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

Open Access

Viewpoint on ACS PHYS Division Sponsored Virtual Seminars

Abbott-Lyon, H., Baiz, C. R., Bera, P. P., Crabtree, K., Cui, Q., Fortenberry, R. C., Landes, C. F., McCoy, A. B., Noriega, R. & Woon, D. E., Mar 4 2021, In: Journal of Physical Chemistry C. 125, 8, p. 4342 1 p.

Research output: Contribution to journal › Comment/debate › peer-review

Open Access

Viewpoint on ACS PHYS Division Sponsored Virtual Seminars

Abbott-Lyon, H., Baiz, C. R., Bera, P. P., Crabtree, K., Cui, Q., Fortenberry, R. C., Landes, C. F., McCoy, A. B., Noriega, R. & Woon, D. E., Mar 4 2021, In: Journal of Physical Chemistry A. 125, 8, p. 1680 1 p.

Research output: Contribution to journal › Comment/debate › peer-review

Viewpoint on ACS PHYS Division Sponsored Virtual Seminars

Abbott-Lyon, H., Baiz, C. R., Bera, P. P., Crabtree, K., Cui, Q., Fortenberry, R. C., Landes, C. F., McCoy, A. B., Noriega, R. & Woon, D. E., Mar 4 2021, In: Journal of Physical Chemistry B. 125, 8, p. 1973 1 p.

Research output: Contribution to journal › Comment/debate › peer-review

Open Access

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

Open Access

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., 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., 2015, In: Physical Chemistry Chemical Physics. 17, 43, p. 28705-28718 14 p.

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

Thom H. Dunning, Jr. Contributions to chemical theory and computing

Wilson, A. K., Peterson, K. A. & Woon, D. E., Jan 2015, In: Theoretical Chemistry Accounts. 134, 1, 1.

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

Open Access

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., Feb 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

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 › 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

Open Access

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

Open Access

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 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

Open Access

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., 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 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., 2009, In: Astrophysical Journal. 697, 1, p. 601-609 9 p.

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

Open Access

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 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

Open Access

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., 2007, In: Journal of Physical Chemistry A. 111, 44, p. 11249-11253 5 p.

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

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., 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 › 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., 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

Open Access

David E Woon

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