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  1. Article ; Online: Direct Probe of Vibrational Fingerprint and Combination Band Coupling.

    McDonnell, Ryan P / Oram, Kelson / Boyer, Mark A / Kohler, Daniel D / Meyer, Kent A / Sibert Iii, Edwin L / Wright, John C

    The journal of physical chemistry letters

    2024  Volume 15, Issue 14, Page(s) 3975–3981

    Abstract: Vibrational fingerprints and combination bands are a direct measure of couplings that control molecular properties. However, most combination bands possess small transition dipoles. Here we use multiple, ultrafast coherent infrared pulses to resolve ... ...

    Abstract Vibrational fingerprints and combination bands are a direct measure of couplings that control molecular properties. However, most combination bands possess small transition dipoles. Here we use multiple, ultrafast coherent infrared pulses to resolve vibrational coupling between CH
    Language English
    Publishing date 2024-04-03
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.4c00297
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Neopentane Vibrations: High Resolution Spectra and Anharmonic Calculations.

    Bernath, Peter F / Sibert Iii, Edwin L / Dulick, Michael

    The journal of physical chemistry. A

    2020  Volume 124, Issue 17, Page(s) 3438–3444

    Abstract: High resolution infrared absorption spectra of neopentane (2,2-dimethylpropane, ... ...

    Abstract High resolution infrared absorption spectra of neopentane (2,2-dimethylpropane, C
    Language English
    Publishing date 2020-04-16
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.0c01723
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Self-thermophoresis at the nanoscale using light induced solvation dynamics.

    Calero, Carles / Sibert Iii, Edwin L / Rey, Rossend

    Nanoscale

    2020  Volume 12, Issue 14, Page(s) 7557–7562

    Abstract: Downsizing microswimmers to the nanoscale, and using light as an externally controlled fuel, are two important goals within the field of active matter. Here we demonstrate using all-atom molecular dynamics simulations that solvation relaxation, the ... ...

    Abstract Downsizing microswimmers to the nanoscale, and using light as an externally controlled fuel, are two important goals within the field of active matter. Here we demonstrate using all-atom molecular dynamics simulations that solvation relaxation, the solvent dynamics induced after visible light electronic excitation of a fluorophore, can be used to propel nanoparticles immersed in polar solvents. We show that fullerenes functionalized with fluorophore molecules in liquid water exhibit substantial enhanced mobility under external excitation, with a propulsion speed proportional to the power dissipated into the system. We show that the propulsion mechanism is quantitatively consistent with a molecular scale instance of self-thermophoresis. Strategies to direct the motion of functionalized fullerenes in a given direction using confined environments are also discussed.
    Language English
    Publishing date 2020-03-30
    Publishing country England
    Document type Journal Article
    ZDB-ID 2515664-0
    ISSN 2040-3372 ; 2040-3364
    ISSN (online) 2040-3372
    ISSN 2040-3364
    DOI 10.1039/d0nr01169j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Cyclohexane Vibrations: High-Resolution Spectra and Anharmonic Local Mode Calculations.

    Bernath, Peter F / Sibert Iii, Edwin L

    The journal of physical chemistry. A

    2020  Volume 124, Issue 48, Page(s) 9991–10000

    Abstract: High-resolution infrared absorption spectra of cyclohexane have been recorded from 1100 to 4000 ... ...

    Abstract High-resolution infrared absorption spectra of cyclohexane have been recorded from 1100 to 4000 cm
    Language English
    Publishing date 2020-11-19
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.0c09185
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Isobutane Infrared Bands: Partial Rotational Assignments, ab Initio Calculations, and Local Mode Analysis.

    Bernath, Peter F / Bittner, Dror M / Sibert Iii, Edwin L

    The journal of physical chemistry. A

    2019  Volume 123, Issue 29, Page(s) 6185–6193

    Abstract: High-resolution infrared spectra of the symmetric top isobutane CH( ... ...

    Abstract High-resolution infrared spectra of the symmetric top isobutane CH(CH
    Language English
    Publishing date 2019-07-12
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.9b03321
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article: Identifying the first folded alkylbenzene

    Hewett, Daniel M / Bocklitz, Sebastian / Tabor, Daniel P / Sibert Iii, Edwin L / Suhm, Martin A / Zwier, Timothy S

    Chemical science

    2017  Volume 8, Issue 8, Page(s) 5305–5318

    Abstract: The conformational preferences of pentyl- through decylbenzene are studied under jet-cooled conditions in the gas phase. Laser-induced fluorescence excitation spectra, fluorescence-dip infrared spectra in the alkyl CH stretch region, and Raman spectra ... ...

    Abstract The conformational preferences of pentyl- through decylbenzene are studied under jet-cooled conditions in the gas phase. Laser-induced fluorescence excitation spectra, fluorescence-dip infrared spectra in the alkyl CH stretch region, and Raman spectra are combined to provide assignments for the observed conformers. Density functional theory calculations at the B3LYP-D3BJ/def2TZVP level of theory provide relative energies and normal mode vibrations that serve as inputs for an anharmonic local mode theory introduced in earlier work on alkylbenzenes with
    Language English
    Publishing date 2017-05-23
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/c7sc02027a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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