Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Jason A. Sonk"'
Publikováno v:
The Journal of Physical Chemistry A. 119:5723-5731
Chlorine-containing compounds play a significant role in the troposphere and are key players in the stratosphere. The free radical compound OClO reacts with HO free radicals, but the existing experimental kinetics data are limited and uncertain. In t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e99a69c629b2a302db37eb9fdf9d535
https://doi.org/10.1021/acs.jpca.5b03487
https://doi.org/10.1021/acs.jpca.5b03487
Publikováno v:
The journal of physical chemistry. A. 120(36)
The reaction of methanimine (CH2NH) with the hydroperoxy (HO2) radical has been investigated by using a combination of ab initio and density functional theory (CCSD(T)/CBSB7//B3LYP+Dispersion/CBSB7) and master equation calculations based on transitio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::779586ef7006b0b936bb4f4ad20b0b63
https://pubmed.ncbi.nlm.nih.gov/27529639
https://pubmed.ncbi.nlm.nih.gov/27529639
Autor:
Marco M. Allard, Mary Jane Heeg, H. Bernhard Schlegel, Bruce R. McGarvey, Cláudio N. Verani, Jason A. Sonk
Publikováno v:
Angewandte Chemie. 124:3232-3236
Considerable effort has been directed towards the integration of biomimetic principles into molecular materials that have customized and controllable properties. The notion of stimulus-triggered molecular switching between two or more ground states o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96c361227dadf9403481d61f3a88ab05
https://doi.org/10.1002/ange.201103233
https://doi.org/10.1002/ange.201103233
Publikováno v:
The Journal of Physical Chemistry A. 115:4678-4690
A number of different levels of theory have been tested in TD-CI simulations of the response of butadiene interacting with very short, intense laser pulses. Excitation energies and transition dipoles were calculated with linear-response time-dependen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c8d246299e62a597b5fe35810dc31ce
https://doi.org/10.1021/jp107384p
https://doi.org/10.1021/jp107384p
Autor:
Stanley M. Smith, H. Bernhard Schlegel, Xiaosong Li, Jason A. Sonk, Robert J. Levis, Dmitri Romanov
Publikováno v:
The Journal of Physical Chemistry A. 114:2576-2587
Time-dependent Hartree-Fock simulations for a linear triatomic molecule (CO(2)) interacting with a short IR (1.63 eV) three-cycle pulse reveal that the carrier-envelope shape and phase are the essential field parameters determining the bound state el
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9a40bf26a8bfb209c84959531cd0988
https://doi.org/10.1021/jp904549d
https://doi.org/10.1021/jp904549d
Autor:
H. Bernhard Schlegel, Jason A. Sonk
Publikováno v:
The journal of physical chemistry. A. 116(26)
Ionization of ethylene, butadiene, hexatriene, and octatetraene by short, intense laser pulses was simulated using the time-dependent single-excitation configuration-interaction (TD-CIS) method and Klamroth's heuristic model for ionization (J. Chem.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f3b4cfd30161e2d038b06f68928cbbaf
https://pubmed.ncbi.nlm.nih.gov/22662877
https://pubmed.ncbi.nlm.nih.gov/22662877
Autor:
H. Bernhard Schlegel, Jason A. Sonk
Publikováno v:
The journal of physical chemistry. A. 115(42)
Time-dependent configuration interaction (TD-CI) simulations can be used to simulate molecules in intense laser fields. TD-CI calculations use the excitation energies and transition dipoles calculated in the absence of a field. The EOM-CCSD method pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f60a86a362a7f96a0718795a07a464d
https://pubmed.ncbi.nlm.nih.gov/21923137
https://pubmed.ncbi.nlm.nih.gov/21923137
Autor:
Mirvat M. Hammoud, Danielle M. Zurcher, Jeremy J. Kodanko, Ahmed I. Abouelatta, H. Bernhard Schlegel, Jason A. Sonk, Joshua J. McKamie
Synthesis and characterization of metal complexes of the chiral tripyridyldiamine ligand Bn-CDPy3 (1), derived from trans-1,2-diaminocyclohexane, are described, along with theoretical studies that support the experimental data. These studies confirm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29e93275195b99581a4c8f0ce5334693
https://europepmc.org/articles/PMC4334124/
https://europepmc.org/articles/PMC4334124/
Publikováno v:
The Journal of Chemical Physics. 140:174113
Ionization rates of molecules have been modeled with time-dependent configuration interaction simulations using atom centered basis sets and a complex absorbing potential. The simulations agree with accurate grid-based calculations for the ionization
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0298b5c543b9c603649350d36e903ce
https://doi.org/10.1063/1.4874156
https://doi.org/10.1063/1.4874156
Autor:
Jason A. Sonk, Cláudio N. Verani, Marco M. Allard, H. Bernhard Schlegel, Bruce R. McGarvey, Mary Jane Heeg
Publikováno v:
Angewandte Chemie International Edition. 51:3276-3276
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7c0c29de8636177ac1e2319452e0f9d8
https://doi.org/10.1002/anie.201200098
https://doi.org/10.1002/anie.201200098