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Showing 1 to 12 of 23 entries
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Discovery of a Missing Link: Detection and Structure of the Elusive Disilicon Carbide Cluster.

The journal of physical chemistry letters

McCarthy MC, Baraban JH, Changala PB, Stanton JF, Martin-Drumel MA, Thorwirth S, Gottlieb CA, Reilly NJ.
PMID: 26266510
J Phys Chem Lett. 2015 Jun 04;6(11):2107-11. doi: 10.1021/acs.jpclett.5b00770. Epub 2015 May 22.

The rotational spectrum of the elusive but fundamentally important silicon carbide SiCSi has been detected using sensitive microwave techniques aided by high-level ab initio methods. Its equilibrium structure has been determined to very high precision using isotopic substitution and...

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McCarthy MC, Baraban JH, Changala PB, et al. Discovery of a Missing Link: Detection and Structure of the Elusive Disilicon Carbide Cluster. J Phys Chem Lett. 2015;6(11):2107-11doi: 10.1021/acs.jpclett.5b00770.
McCarthy, M. C., Baraban, J. H., Changala, P. B., Stanton, J. F., Martin-Drumel, M. A., Thorwirth, S., Gottlieb, C. A., & Reilly, N. J. (2015). Discovery of a Missing Link: Detection and Structure of the Elusive Disilicon Carbide Cluster. The journal of physical chemistry letters, 6(11), 2107-11. https://doi.org/10.1021/acs.jpclett.5b00770
McCarthy, Michael C, et al. "Discovery of a Missing Link: Detection and Structure of the Elusive Disilicon Carbide Cluster." The journal of physical chemistry letters vol. 6,11 (2015): 2107-11. doi: https://doi.org/10.1021/acs.jpclett.5b00770
McCarthy MC, Baraban JH, Changala PB, Stanton JF, Martin-Drumel MA, Thorwirth S, Gottlieb CA, Reilly NJ. Discovery of a Missing Link: Detection and Structure of the Elusive Disilicon Carbide Cluster. J Phys Chem Lett. 2015 Jun 04;6(11):2107-11. doi: 10.1021/acs.jpclett.5b00770. Epub 2015 May 22. PMID: 26266510.
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Reduced dimension rovibrational variational calculations of the S(1) state of C2H2. II. The S(1) rovibrational manifold and the effects of isomerization.

The Journal of chemical physics

Changala PB, Baraban JH, Stanton JF, Merer AJ, Field RW.
PMID: 24437883
J Chem Phys. 2014 Jan 14;140(2):024313. doi: 10.1063/1.4859876.

Reduced dimension variational calculations have been performed for the rovibrational level structure of the S1 state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans...

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Changala PB, Baraban JH, Stanton JF, et al. Reduced dimension rovibrational variational calculations of the S(1) state of C2H2. II. The S(1) rovibrational manifold and the effects of isomerization. J Chem Phys. 2014;140(2):024313doi: 10.1063/1.4859876.
Changala, P. B., Baraban, J. H., Stanton, J. F., Merer, A. J., & Field, R. W. (2014). Reduced dimension rovibrational variational calculations of the S(1) state of C2H2. II. The S(1) rovibrational manifold and the effects of isomerization. The Journal of chemical physics, 140(2), 024313. https://doi.org/10.1063/1.4859876
Changala, P Bryan, et al. "Reduced dimension rovibrational variational calculations of the S(1) state of C2H2. II. The S(1) rovibrational manifold and the effects of isomerization." The Journal of chemical physics vol. 140,2 (2014): 024313. doi: https://doi.org/10.1063/1.4859876
Changala PB, Baraban JH, Stanton JF, Merer AJ, Field RW. Reduced dimension rovibrational variational calculations of the S(1) state of C2H2. II. The S(1) rovibrational manifold and the effects of isomerization. J Chem Phys. 2014 Jan 14;140(2):024313. doi: 10.1063/1.4859876. PMID: 24437883.
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Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide.

The journal of physical chemistry. A

Changala PB, Nguyen TL, Baraban JH, Ellison GB, Stanton JF, Bross DH, Ruscic B.
PMID: 28877582
J Phys Chem A. 2017 Nov 22;121(46):8799-8806. doi: 10.1021/acs.jpca.7b06221. Epub 2017 Sep 25.

The adiabatic ionization energy of hydrogen peroxide (HOOH) is investigated, both by means of theoretical calculations and theoretically assisted reanalysis of previous experimental data. Values obtained by three different approaches: 10.638 ± 0.012 eV (purely theoretical determination), 10.649 ±...

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Changala PB, Nguyen TL, Baraban JH, et al. Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide. J Phys Chem A. 2017;121(46):8799-8806doi: 10.1021/acs.jpca.7b06221.
Changala, P. B., Nguyen, T. L., Baraban, J. H., Ellison, G. B., Stanton, J. F., Bross, D. H., & Ruscic, B. (2017). Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide. The journal of physical chemistry. A, 121(46), 8799-8806. https://doi.org/10.1021/acs.jpca.7b06221
Changala, P Bryan, et al. "Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide." The journal of physical chemistry. A vol. 121,46 (2017): 8799-8806. doi: https://doi.org/10.1021/acs.jpca.7b06221
Changala PB, Nguyen TL, Baraban JH, Ellison GB, Stanton JF, Bross DH, Ruscic B. Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide. J Phys Chem A. 2017 Nov 22;121(46):8799-8806. doi: 10.1021/acs.jpca.7b06221. Epub 2017 Sep 25. PMID: 28877582.
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Rotational Characterization of the Elusive gauche-Isoprene.

The journal of physical chemistry letters

Porterfield JP, Westerfield JH, Satterthwaite L, Patterson D, Changala PB, Baraban JH, McCarthy MC.
PMID: 30897904
J Phys Chem Lett. 2019 Apr 18;10(8):1981-1985. doi: 10.1021/acs.jpclett.9b00411. Epub 2019 Apr 09.

Isoprene (2-methyl-1,3-butadiene) is highly abundant in the atmosphere, second only to methane in hydrocarbon emissions. In contrast to the most stable trans rotamer, structural characterization of gauche-isoprene has proven challenging: it is weakly polar, present at the level of...

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Porterfield JP, Westerfield JH, Satterthwaite L, et al. Rotational Characterization of the Elusive gauche-Isoprene. J Phys Chem Lett. 2019;10(8):1981-1985doi: 10.1021/acs.jpclett.9b00411.
Porterfield, J. P., Westerfield, J. H., Satterthwaite, L., Patterson, D., Changala, P. B., Baraban, J. H., & McCarthy, M. C. (2019). Rotational Characterization of the Elusive gauche-Isoprene. The journal of physical chemistry letters, 10(8), 1981-1985. https://doi.org/10.1021/acs.jpclett.9b00411
Porterfield, Jessica P, et al. "Rotational Characterization of the Elusive gauche-Isoprene." The journal of physical chemistry letters vol. 10,8 (2019): 1981-1985. doi: https://doi.org/10.1021/acs.jpclett.9b00411
Porterfield JP, Westerfield JH, Satterthwaite L, Patterson D, Changala PB, Baraban JH, McCarthy MC. Rotational Characterization of the Elusive gauche-Isoprene. J Phys Chem Lett. 2019 Apr 18;10(8):1981-1985. doi: 10.1021/acs.jpclett.9b00411. Epub 2019 Apr 09. PMID: 30897904.
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Synchrotron-Based High Resolution Far-Infrared Spectroscopy of .

The journal of physical chemistry. A

Martin-Drumel MA, Porterfield JP, Goubet M, Asselin P, Georges R, Soulard P, Nava M, Changala PB, Billinghurst B, Pirali O, McCarthy MC, Baraban JH.
PMID: 32118434
J Phys Chem A. 2020 Mar 26;124(12):2427-2435. doi: 10.1021/acs.jpca.0c00623. Epub 2020 Mar 11.

The high resolution far-infrared spectrum of

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Martin-Drumel MA, Porterfield JP, Goubet M, et al. Synchrotron-Based High Resolution Far-Infrared Spectroscopy of . J Phys Chem A. 2020;124(12):2427-2435doi: 10.1021/acs.jpca.0c00623.
Martin-Drumel, M. A., Porterfield, J. P., Goubet, M., Asselin, P., Georges, R., Soulard, P., Nava, M., Changala, P. B., Billinghurst, B., Pirali, O., McCarthy, M. C., & Baraban, J. H. (2020). Synchrotron-Based High Resolution Far-Infrared Spectroscopy of . The journal of physical chemistry. A, 124(12), 2427-2435. https://doi.org/10.1021/acs.jpca.0c00623
Martin-Drumel, Marie-Aline, et al. "Synchrotron-Based High Resolution Far-Infrared Spectroscopy of ." The journal of physical chemistry. A vol. 124,12 (2020): 2427-2435. doi: https://doi.org/10.1021/acs.jpca.0c00623
Martin-Drumel MA, Porterfield JP, Goubet M, Asselin P, Georges R, Soulard P, Nava M, Changala PB, Billinghurst B, Pirali O, McCarthy MC, Baraban JH. Synchrotron-Based High Resolution Far-Infrared Spectroscopy of . J Phys Chem A. 2020 Mar 26;124(12):2427-2435. doi: 10.1021/acs.jpca.0c00623. Epub 2020 Mar 11. PMID: 32118434.
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Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results.

The Journal of chemical physics

Gong JZ, Matthews DA, Changala PB, Stanton JF.
PMID: 30243279
J Chem Phys. 2018 Sep 21;149(11):114102. doi: 10.1063/1.5040360.

A derivation of fourth-order vibrational perturbation theory (VPT4) based on the Watson Hamiltonian in dimensionless rectilinear normal coordinates is presented. Terms that are linear and cubic in the (

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Gong JZ, Matthews DA, Changala PB, et al. Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results. J Chem Phys. 2018;149(11):114102doi: 10.1063/1.5040360.
Gong, J. Z., Matthews, D. A., Changala, P. B., & Stanton, J. F. (2018). Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results. The Journal of chemical physics, 149(11), 114102. https://doi.org/10.1063/1.5040360
Gong, Justin Z, et al. "Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results." The Journal of chemical physics vol. 149,11 (2018): 114102. doi: https://doi.org/10.1063/1.5040360
Gong JZ, Matthews DA, Changala PB, Stanton JF. Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results. J Chem Phys. 2018 Sep 21;149(11):114102. doi: 10.1063/1.5040360. PMID: 30243279.
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Exhaustive Product Analysis of Three Benzene Discharges by Microwave Spectroscopy.

The journal of physical chemistry. A

McCarthy MC, Lee KLK, Carroll PB, Porterfield JP, Changala PB, Thorpe JH, Stanton JF.
PMID: 32437151
J Phys Chem A. 2020 Jun 25;124(25):5170-5181. doi: 10.1021/acs.jpca.0c02919. Epub 2020 Jun 12.

Using chirped and cavity microwave spectroscopies, automated double resonance, new high-speed fitting and deep learning algorithms, and large databases of computed structures, the discharge products of benzene alone, or in combination with molecular oxygen or nitrogen, have been exhaustively...

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McCarthy MC, Lee KLK, Carroll PB, et al. Exhaustive Product Analysis of Three Benzene Discharges by Microwave Spectroscopy. J Phys Chem A. 2020;124(25):5170-5181doi: 10.1021/acs.jpca.0c02919.
McCarthy, M. C., Lee, K. L. K., Carroll, P. B., Porterfield, J. P., Changala, P. B., Thorpe, J. H., & Stanton, J. F. (2020). Exhaustive Product Analysis of Three Benzene Discharges by Microwave Spectroscopy. The journal of physical chemistry. A, 124(25), 5170-5181. https://doi.org/10.1021/acs.jpca.0c02919
McCarthy, Michael C, et al. "Exhaustive Product Analysis of Three Benzene Discharges by Microwave Spectroscopy." The journal of physical chemistry. A vol. 124,25 (2020): 5170-5181. doi: https://doi.org/10.1021/acs.jpca.0c02919
McCarthy MC, Lee KLK, Carroll PB, Porterfield JP, Changala PB, Thorpe JH, Stanton JF. Exhaustive Product Analysis of Three Benzene Discharges by Microwave Spectroscopy. J Phys Chem A. 2020 Jun 25;124(25):5170-5181. doi: 10.1021/acs.jpca.0c02919. Epub 2020 Jun 12. PMID: 32437151.
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Direct frequency comb measurement of OD + CO → DOCO kinetics.

Science (New York, N.Y.)

Bjork BJ, Bui TQ, Heckl OH, Changala PB, Spaun B, Heu P, Follman D, Deutsch C, Cole GD, Aspelmeyer M, Okumura M, Ye J.
PMID: 27789837
Science. 2016 Oct 28;354(6311):444-448. doi: 10.1126/science.aag1862. Epub 2016 Oct 27.

The kinetics of the hydroxyl radical (OH) + carbon monoxide (CO) reaction, which is fundamental to both atmospheric and combustion chemistry, are complex because of the formation of the hydrocarboxyl radical (HOCO) intermediate. Despite extensive studies of this reaction,...

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Bjork BJ, Bui TQ, Heckl OH, et al. Direct frequency comb measurement of OD + CO → DOCO kinetics. Science. 2016;354(6311):444-448doi: 10.1126/science.aag1862.
Bjork, B. J., Bui, T. Q., Heckl, O. H., Changala, P. B., Spaun, B., Heu, P., Follman, D., Deutsch, C., Cole, G. D., Aspelmeyer, M., Okumura, M., & Ye, J. (2016). Direct frequency comb measurement of OD + CO → DOCO kinetics. Science (New York, N.Y.), 354(6311), 444-448. https://doi.org/10.1126/science.aag1862
Bjork, B J, et al. "Direct frequency comb measurement of OD + CO → DOCO kinetics." Science (New York, N.Y.) vol. 354,6311 (2016): 444-448. doi: https://doi.org/10.1126/science.aag1862
Bjork BJ, Bui TQ, Heckl OH, Changala PB, Spaun B, Heu P, Follman D, Deutsch C, Cole GD, Aspelmeyer M, Okumura M, Ye J. Direct frequency comb measurement of OD + CO → DOCO kinetics. Science. 2016 Oct 28;354(6311):444-448. doi: 10.1126/science.aag1862. Epub 2016 Oct 27. PMID: 27789837.
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Discovery of SiCSi in IRC +10216: A missing link between gas and dust carriers of Si-C bonds.

The astrophysical journal. Letters

Cernicharo J, McCarthy MC, Gottlieb CA, Agúndez M, Velilla Prieto L, Baraban JH, Changala PB, Guélin M, Kahane C, Martin-Drumel MA, Patel NA, Reilly NJ, Stanton JF, Quintana-Lacaci G, Thorwirth S, Young KH.
PMID: 26722621
Astrophys J Lett. 2015 Jun 10;806(1). doi: 10.1088/2041-8205/806/1/L3.

We report the discovery in space of a disilicon species, SiCSi, from observations between 80 and 350 GHz with the IRAM 30m radio telescope. Owing to the close coordination between laboratory experiments and astrophysics, 112 lines have now been...

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Cernicharo J, McCarthy MC, Gottlieb CA, et al. Discovery of SiCSi in IRC +10216: A missing link between gas and dust carriers of Si-C bonds. Astrophys J Lett. 2015;806(1)doi: 10.1088/2041-8205/806/1/L3.
Cernicharo, J., McCarthy, M. C., Gottlieb, C. A., Agúndez, M., Velilla Prieto, L., Baraban, J. H., Changala, P. B., Guélin, M., Kahane, C., Martin-Drumel, M. A., Patel, N. A., Reilly, N. J., Stanton, J. F., Quintana-Lacaci, G., Thorwirth, S., & Young, K. H. (2015). Discovery of SiCSi in IRC +10216: A missing link between gas and dust carriers of Si-C bonds. The astrophysical journal. Letters, 806(1), . https://doi.org/10.1088/2041-8205/806/1/L3
Cernicharo, J, et al. "Discovery of SiCSi in IRC +10216: A missing link between gas and dust carriers of Si-C bonds." The astrophysical journal. Letters vol. 806,1 (2015). doi: https://doi.org/10.1088/2041-8205/806/1/L3
Cernicharo J, McCarthy MC, Gottlieb CA, Agúndez M, Velilla Prieto L, Baraban JH, Changala PB, Guélin M, Kahane C, Martin-Drumel MA, Patel NA, Reilly NJ, Stanton JF, Quintana-Lacaci G, Thorwirth S, Young KH. Discovery of SiCSi in IRC +10216: A missing link between gas and dust carriers of Si-C bonds. Astrophys J Lett. 2015 Jun 10;806(1). doi: 10.1088/2041-8205/806/1/L3. PMID: 26722621; PMCID: PMC4693961.
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Probing cis-trans isomerization in the S1 state of C2H2 via H-atom action and hot band-pumped IR-UV double resonance spectroscopies.

The Journal of chemical physics

Changala PB, Baraban JH, Merer AJ, Field RW.
PMID: 26328846
J Chem Phys. 2015 Aug 28;143(8):084310. doi: 10.1063/1.4929588.

We report novel experimental strategies that should prove instrumental in extending the vibrational and rotational assignments of the S1 state of acetylene, C2H2, in the region of the cis-trans isomerization barrier. At present, the assignments are essentially complete up...

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Changala PB, Baraban JH, Merer AJ, et al. Probing cis-trans isomerization in the S1 state of C2H2 via H-atom action and hot band-pumped IR-UV double resonance spectroscopies. J Chem Phys. 2015;143(8):084310doi: 10.1063/1.4929588.
Changala, P. B., Baraban, J. H., Merer, A. J., & Field, R. W. (2015). Probing cis-trans isomerization in the S1 state of C2H2 via H-atom action and hot band-pumped IR-UV double resonance spectroscopies. The Journal of chemical physics, 143(8), 084310. https://doi.org/10.1063/1.4929588
Changala, P Bryan, et al. "Probing cis-trans isomerization in the S1 state of C2H2 via H-atom action and hot band-pumped IR-UV double resonance spectroscopies." The Journal of chemical physics vol. 143,8 (2015): 084310. doi: https://doi.org/10.1063/1.4929588
Changala PB, Baraban JH, Merer AJ, Field RW. Probing cis-trans isomerization in the S1 state of C2H2 via H-atom action and hot band-pumped IR-UV double resonance spectroscopies. J Chem Phys. 2015 Aug 28;143(8):084310. doi: 10.1063/1.4929588. PMID: 26328846.
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Photoelectron Spectroscopy of the Methide Anion: Electron Affinities of (•)CH3 and (•)CD3 and Inversion Splittings of CH3(-) and CD3(-).

Journal of the American Chemical Society

Oliveira AM, Lu YJ, Lehman JH, Changala PB, Baraban JH, Stanton JF, Lineberger WC.
PMID: 26389796
J Am Chem Soc. 2015 Oct 14;137(40):12939-45. doi: 10.1021/jacs.5b07013. Epub 2015 Oct 01.

We report high-resolution photoelectron spectra of the simplest carbanions, CH₃⁻ and CD₃⁻. The vibrationally resolved spectra are dominated by a long progression in the umbrella mode (ν₂) of ˙CH₃ and ˙CD₃, indicating a transition from a pyramidal C(3v) anion...

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Oliveira AM, Lu YJ, Lehman JH, et al. Photoelectron Spectroscopy of the Methide Anion: Electron Affinities of (•)CH3 and (•)CD3 and Inversion Splittings of CH3(-) and CD3(-). J Am Chem Soc. 2015;137(40):12939-45doi: 10.1021/jacs.5b07013.
Oliveira, A. M., Lu, Y. J., Lehman, J. H., Changala, P. B., Baraban, J. H., Stanton, J. F., & Lineberger, W. C. (2015). Photoelectron Spectroscopy of the Methide Anion: Electron Affinities of (•)CH3 and (•)CD3 and Inversion Splittings of CH3(-) and CD3(-). Journal of the American Chemical Society, 137(40), 12939-45. https://doi.org/10.1021/jacs.5b07013
Oliveira, Allan M, et al. "Photoelectron Spectroscopy of the Methide Anion: Electron Affinities of (•)CH3 and (•)CD3 and Inversion Splittings of CH3(-) and CD3(-)." Journal of the American Chemical Society vol. 137,40 (2015): 12939-45. doi: https://doi.org/10.1021/jacs.5b07013
Oliveira AM, Lu YJ, Lehman JH, Changala PB, Baraban JH, Stanton JF, Lineberger WC. Photoelectron Spectroscopy of the Methide Anion: Electron Affinities of (•)CH3 and (•)CD3 and Inversion Splittings of CH3(-) and CD3(-). J Am Chem Soc. 2015 Oct 14;137(40):12939-45. doi: 10.1021/jacs.5b07013. Epub 2015 Oct 01. PMID: 26389796.
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Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy.

Proceedings of the National Academy of Sciences of the United States of America

Prozument K, Baraban JH, Changala PB, Park GB, Shaver RG, Muenter JS, Klippenstein SJ, Chernyak VY, Field RW.
PMID: 31852828
Proc Natl Acad Sci U S A. 2020 Jan 07;117(1):146-151. doi: 10.1073/pnas.1911326116. Epub 2019 Dec 18.

The 193-nm photolysis of CH

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Prozument K, Baraban JH, Changala PB, et al. Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy. Proc Natl Acad Sci U S A. 2019;117(1):146-151doi: 10.1073/pnas.1911326116.
Prozument, K., Baraban, J. H., Changala, P. B., Park, G. B., Shaver, R. G., Muenter, J. S., Klippenstein, S. J., Chernyak, V. Y., & Field, R. W. (2020). Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy. Proceedings of the National Academy of Sciences of the United States of America, 117(1), 146-151. https://doi.org/10.1073/pnas.1911326116
Prozument, Kirill, et al. "Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy." Proceedings of the National Academy of Sciences of the United States of America vol. 117,1 (2020): 146-151. doi: https://doi.org/10.1073/pnas.1911326116
Prozument K, Baraban JH, Changala PB, Park GB, Shaver RG, Muenter JS, Klippenstein SJ, Chernyak VY, Field RW. Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy. Proc Natl Acad Sci U S A. 2020 Jan 07;117(1):146-151. doi: 10.1073/pnas.1911326116. Epub 2019 Dec 18. PMID: 31852828; PMCID: PMC6955290.
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Showing 1 to 12 of 23 entries