Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Chet Swalina"'
Autor:
Mark Maroncelli, Chet Swalina
Publikováno v:
The Journal of Physical Chemistry C. 114:5602-5610
Electronic structure calculations are used to examine the nuclear motions responsible for ultrafast internal conversion in the benzylidene malononitriles DMN (4-N,N-dimethylaminobenzylidenemalononitrile) and JDMN (julolidinemalononitrile). Gas-phase
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::487e12376fc6645b3036d2640fbd5d68
https://doi.org/10.1021/jp907319n
https://doi.org/10.1021/jp907319n
Publikováno v:
The Journal of Physical Chemistry B. 112:14959-14970
Subpicosecond time-resolved fluorescence of trans-4-dimethylamino-4'-cyanostilbene (DCS) is used to measure solvation dynamics in the gas-expanded liquid (GXL) system CH(3)CN + CO(2) at 25 degrees C along the liquid-vapor coexistence curve. These mea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de71e5d2ecf655d5c3e5ee7750e40123
https://doi.org/10.1021/jp805620q
https://doi.org/10.1021/jp805620q
Publikováno v:
The Journal of Physical Chemistry A. 111:2206-2212
The impact of nuclear quantum effects on hydrogen bonding is investigated for a series of hydrogen fluoride (HF) n clusters and a partially solvated fluoride anion, F-(H 2 O). The nuclear quantum effects are included using the path integral formalism
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d214663d36bfd42bdd1e7989ea8f100f
https://doi.org/10.1021/jp0682661
https://doi.org/10.1021/jp0682661
Publikováno v:
The Journal of Physical Chemistry B. 111:4653-4658
The covalent and ionic clusters of ammonium nitrate and hydroxyl ammonium nitrate are characterized using density functional theory and second-order vibrational perturbation theory. The most stable structures are covalent acid-base pairs for the mono
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb46b00aec99197c9e2e3b22ba3eb70e
https://doi.org/10.1021/jp065569m
https://doi.org/10.1021/jp065569m
Publikováno v:
The Journal of Physical Chemistry A. 110:9983-9987
A method that includes explicit electron-proton correlation directly into the nuclear-electronic orbital self-consistent-field framework is presented. This nuclear-electronic orbital explicitly correlated Hartree-Fock (NEO-XCHF) scheme is formulated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92db8f038fbdf4395a0d92d49901fc0c
https://doi.org/10.1021/jp0634297
https://doi.org/10.1021/jp0634297
Autor:
Sharon Hammes-Schiffer, Chet Swalina
Publikováno v:
The Journal of Physical Chemistry A. 109:10410-10417
The structural impact of nuclear quantum effects is investigated for a set of bihalides, [XHX](-), X = F, Cl, and Br, and the hydrogen fluoride dimer. Structures are calculated with the vibrational self-consistent-field (VSCF) method, the second-orde
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b0510a39cd0ecc38b3a72c3ab80e645
https://doi.org/10.1021/jp053552i
https://doi.org/10.1021/jp053552i
Publikováno v:
Chemical Physics Letters. 404:394-399
We present a formulation of nuclear-electronic many-body perturbation theory for treating electron–proton correlation. Our analysis indicates that removal of the proton–proton Coulomb-exchange operator from the reference Hamiltonian can lead to a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6388434926bfd994f1d19980511936d8
https://doi.org/10.1016/j.cplett.2005.01.115
https://doi.org/10.1016/j.cplett.2005.01.115
Publikováno v:
Chemical Physics. 304:227-236
The current status of the recently developed nuclear–electronic orbital (NEO) approach is summarized, and the application of this approach to hydrogen tunneling systems is explored. In the NEO approach, specified nuclei are treated quantum mechanic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bd415540ac337368ae219ff2e2737c1b
https://doi.org/10.1016/j.chemphys.2004.06.009
https://doi.org/10.1016/j.chemphys.2004.06.009
Publikováno v:
The Journal of chemical physics. 136(16)
The nuclear-electronic orbital explicitly correlated Hartree-Fock (NEO-XCHF) approach is extended and applied to the positronic systems PsH, LiPs, and e(+)LiH. In this implementation, all electrons and positrons are treated quantum mechanically, and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43a65c8120df2bea40c66825346b5032
https://pubmed.ncbi.nlm.nih.gov/22559468
https://pubmed.ncbi.nlm.nih.gov/22559468
Publikováno v:
Gas-Expanded Liquids and Near-Critical Media ISBN: 9780841269712
Molecular dynamics (MD) simulations and electronic spectroscopy are used to investigate solvatochromism and solvation dynamics in CH 3 CN+CO 2 mixtures. Experimental results for the probe solute trans-4-(dimethylamino)-4'-cyanostilbene (DCS) reveal a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7b3df08936622fa0469942bca5c34586
https://doi.org/10.1021/bk-2009-1006.ch005
https://doi.org/10.1021/bk-2009-1006.ch005
