Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Brian C. Hoffman"'
Autor:
Zoe L. Harrison, Rukhsana Awais, Michael Harris, Babatunde Raji, Brian C. Hoffman, Daniel L. Baker, Jessica Amber Jennings
Publikováno v:
Frontiers in Microbiology, Vol 12 (2021)
Fatty-acid signaling molecules can inhibit biofilm formation, signal dispersal events, and revert dormant cells within biofilms to a metabolically active state. We synthesized 2-heptylcyclopropane-1-carboxylic acid (2CP), an analog of cis-2-decenoic
Externí odkaz:
https://doaj.org/article/e0ba7aa32eee4b1c9349b49dd79af37b
Autor:
Edward F. Valeev, Martin Quack, Brian C. Hoffman, Henry F. Schaefer, Matthew L. Leininger, Gregory S. Tschumper
Publikováno v:
The Journal of Chemical Physics. 116:690-701
Ten stationary points on the water dimer potential energy surface have been characterized with the coupled-cluster technique which includes all single and double excitations as well as a perturbative approximation of triple excitations [CCSD(T)]. Usi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f519775754ba4e8c131c5ee984002bab
https://doi.org/10.1063/1.1408302
https://doi.org/10.1063/1.1408302
Autor:
David R. Yarkony, Brian C. Hoffman
Publikováno v:
The Journal of Chemical Physics. 113:10091-10099
The role of the C2v(1 2B2–1 2A1), Cs(1 2A′–2 2A′), and C∞v(1 2Π–1 2Σ+) seams of conical intersection in the dynamics of the nonadiabatic quenching of OH(A 2Σ+) by molecular hydrogen is investigated. The locus of the C2v and C∞v conic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a348ae056470b48670340ddc66f3543
https://doi.org/10.1063/1.1322074
https://doi.org/10.1063/1.1322074
Publikováno v:
The Journal of Physical Chemistry A. 103:7701-7708
The three lowest-lying electronic states, X 2B1, A 2A1, and B 2B2, as well as the lowest linear 2Π stationary point of NH2 have been investigated systematically using ab initio electronic structure theory. The SCF, CASSCF, CISD, CASSCF-SOCI, CCSD, a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7404b2b16be4d4658841e7ed758e21bb
https://doi.org/10.1021/jp991455h
https://doi.org/10.1021/jp991455h
Publikováno v:
The Journal of Physical Chemistry A. 103:1886-1893
The three lowest-lying electronic states of the aluminum dihydride anion (AlH2-) were systematically investigated using ab initio electronic structure theory. Self-consistent-field (SCF), two-configuration self-consistent-field (TCSCF), complete acti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2109c9452e583a368fef9a2d40337381
https://doi.org/10.1021/jp984714w
https://doi.org/10.1021/jp984714w
Publikováno v:
Molecular Physics. 96:693-704
The near-ultraviolet spectrum of CS2 is studied thoroughly using high level CISTDQ and EOM-CCSD theory with DZP and TZ2P(f) basis sets. Potential energy curves of the first seven singly excited states with respect to the SCS bond angle have been pred
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6932a29de8c2c9636239c2395e81156b
https://doi.org/10.1080/00268979909483005
https://doi.org/10.1080/00268979909483005
Publikováno v:
The Journal of Chemical Physics. 107:10616-10619
The selection of which configurations to include in a configuration interaction (CI) wave function is a compromise between accuracy and computational difficulty. A compact and accurate configuration interaction wave function can be constructed by inc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::288b8e27e93b0e665b3321fa90964c96
https://doi.org/10.1063/1.474176
https://doi.org/10.1063/1.474176
Publikováno v:
The Journal of Chemical Physics. 106:5102-5108
In order to determine the lowest energy isomer of the hydroperoxyl radical dimer, H2O4, ab initio quantum mechanical methods were employed to predict the geometrical structures, relative energies, harmonic vibrational frequencies, and associated IR i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2a4ca0c3a83731ed3f091881465de8d
https://doi.org/10.1063/1.473530
https://doi.org/10.1063/1.473530
Publikováno v:
ChemInform. 30
The three lowest-lying electronic states, X 2B1, A 2A1, and B 2B2, as well as the lowest linear 2Π stationary point of NH2 have been investigated systematically using ab initio electronic structure theory. The SCF, CASSCF, CISD, CASSCF-SOCI, CCSD, a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d838cb9a6c001a7933c12d79cce54503
https://doi.org/10.1002/chin.199951001
https://doi.org/10.1002/chin.199951001
Publikováno v:
The Journal of Chemical Physics. 106:3545-3547
The gas-phase acidity (free energy of deprotonation, ΔGacid0) of H3PO4, orthophosphoric acid, was determined both experimentally and theoretically for the first time. Ion-molecule bracketing experiments yielded the result 1372 kJ mol−1>ΔGacid0(H3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b597b06090637da9ebbb1e70a2afb750
https://doi.org/10.1063/1.473465
https://doi.org/10.1063/1.473465