Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Dale A. Braden"'
Autor:
Dale A. Braden, Chérif F. Matta
Publikováno v:
The Journal of Physical Chemistry A. 122:4538-4548
An explanation is presented for the unusual conformations of some molecules that contain the C═C-C═C core, namely, butadienes, biphenyls, and styrenes. Small substituents often induce a synclinal conformation, which brings the substituents into c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8181d307afb4b98879274c7621d7247c
https://doi.org/10.1021/acs.jpca.8b02157
https://doi.org/10.1021/acs.jpca.8b02157
Publikováno v:
Journal of Computational Chemistry. 37:143-154
We respond to the two questions posed by Weinhold, Schleyer, and McKee (WSM) in their study of cis-2-butene (Weinhold et al., J Comput Chem 2014, 35, 1499), in which they solicit explanations for the relative conformational energies of this molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5890a4a43eff83c7a2be134a0157ba1
https://doi.org/10.1002/jcc.24223
https://doi.org/10.1002/jcc.24223
Autor:
Edward Harder, Jeremy R. Greenwood, Richard A. Friesner, Mathew D. Halls, David Rinaldo, Dale A. Braden, Jing Zhang, Art D. Bochevarov, Dean M. Philipp, Thomas F. Hughes
Publikováno v:
International Journal of Quantum Chemistry. 113:2110-2142
Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size. Jaguar focuses on computational methods with reasonable computational scaling with the size of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fbe14a3b29747d457e0b6711f5979250
https://doi.org/10.1002/qua.24481
https://doi.org/10.1002/qua.24481
Autor:
Lev N. Zakharov, David R. Tyler, Justin L. Crossland, Nathaniel K. Szymczak, Yevgeniya Turov, Dale A. Braden
Publikováno v:
Inorganic Chemistry. 48:2976-2984
The reactivity of a series of trans-Ru(P(2))(2)Cl(2) complexes with H(2) was explored. The complexes reacted with H(2) via a stepwise H(2) addition/heterolysis pathway to form the trans-[Ru(P(2))(2)(H(2))H](+) dihydrogen complexes. Some of the result
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::adc9fd7b9f0527e2cebf0c806299ab7e
https://doi.org/10.1021/ic801884x
https://doi.org/10.1021/ic801884x
Autor:
Carl C. Wamser, Joseph Ruwitch, Alexander B. Rudine, Rick Pi, Michael G. Walter, Yinping Zhao, Al Denman, Peter J. Pessiki, Dale A. Braden, Matt Stevens
Publikováno v:
Journal of Porphyrins and Phthalocyanines. 11:601-612
New mixed-substituent amino/carboxyphenylporphyrins for a dye-sensitized TiO 2 solar cell were prepared using several synthetic routes. The reaction of 4-carbomethoxy- and 4-acetamidobenzaldehydes with pyrrole in propionic acid under aerobic conditio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::64bab9effbd91c476fc14d58b0bc75cb
https://doi.org/10.1142/s1088424607000709
https://doi.org/10.1142/s1088424607000709
Publikováno v:
Journal of chemical theory and computation. 1(2)
We present a methodology for computing the binding energy of molecular dimers based on extrapolation of pseudospectral local second-order Moller-Plesset (MP2), or PS-LMP2, energies to the basis set limit. The extrapolation protocol is based on carryi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11f0e68d9c97a41a6058b5e3e3cb4435
https://pubmed.ncbi.nlm.nih.gov/26641295
https://pubmed.ncbi.nlm.nih.gov/26641295
Publikováno v:
Journal of computational chemistry. 37(1)
We respond to the two questions posed by Weinhold, Schleyer, and McKee (WSM) in their study of cis-2-butene (Weinhold et al., J Comput Chem 2014, 35, 1499), in which they solicit explanations for the relative conformational energies of this molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7e62c454a69f4b60632bf168c55b4a30
https://pubmed.ncbi.nlm.nih.gov/26581645
https://pubmed.ncbi.nlm.nih.gov/26581645
Autor:
Chris T. Middleton, Robert Withnall, Damian G. Allis, Bruce S. Hudson, Timothy Jenkins, Dale A. Braden, Craig M. Brown, Sergey Baronov
Publikováno v:
The Journal of Physical Chemistry A. 108:7356-7363
The inelastic incoherent neutron scattering spectra of 1,3-cyclohexanedione (CHD) in its crystalline enol form and its cyclamer complexes with benzene and benzene-d6 are compared with each other, with IR and Raman spectra and with the results of calc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a48b53fd7515295f352590beb739cdc
https://doi.org/10.1021/jp048613b
https://doi.org/10.1021/jp048613b
Publikováno v:
Physical Chemistry Chemical Physics. 4:716-721
The inelastic neutron scattering spectra of the n-alkanes, obtained at ca. 25 K, have been examined in the frequency region below 260 cm−1. Assignments of the transverse acoustic modes (TAMs) of pentane to dodecane out to wavevectors, κ, of about
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::669f4bff72e90e5ad21520ab0ec39c07
https://doi.org/10.1039/b110091b
https://doi.org/10.1039/b110091b
Publikováno v:
Coordination Chemistry Reviews. 211:279-294
The radical cage effect is briefly reviewed with an emphasis on how radical mass and size affect the cage recombination efficiencies ( F cP ) of radical cage pairs. The results of one study show that F cP −1 varies linearly with radical radius −2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3490b1bc406872633b880e4d407b8679
https://doi.org/10.1016/s0010-8545(00)00287-3
https://doi.org/10.1016/s0010-8545(00)00287-3