Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Aaron M. Virshup"'
Publikováno v:
Journal of the American Chemical Society. 135:7296-7303
The “small molecule universe” (SMU), the set of all synthetically feasible organic molecules of 500 Daltons molecular weight or less, is estimated to contain over 1060 structures, making exhaustive searches for structures of interest impractical.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55781dadac9e6c2869e3ae47b9a794f1
https://doi.org/10.1021/ja401184g
https://doi.org/10.1021/ja401184g
Autor:
Aaron M. Virshup, Yuqi Zhang, David N. Beratan, Peng Zhang, Weitao Yang, Chetan Rupakheti, Rachael Al-Saadon
Publikováno v:
Journal of chemical theory and computation. 12(4)
Organic light-emitting diodes (OLEDs) have wide-ranging applications, from lighting to device displays. However, the repertoire of organic molecules with efficient blue emission is limited. To address this limitation, we have developed a strategy to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6aca97efd8abfd9eb283a81ecb15477
https://pubmed.ncbi.nlm.nih.gov/26950518
https://pubmed.ncbi.nlm.nih.gov/26950518
Autor:
Beth A. Lindquist, Chutintorn Punwong, Chaehyuk Ko, Todd J. Martínez, Taras V. Pogorelov, Aaron M. Virshup
Publikováno v:
The Journal of Physical Chemistry B. 113:3280-3291
Our picture of reactions on electronically excited states has evolved considerably in recent years, due to advances in our understanding of points of degeneracy between different electronic states, termed "conical intersections" (CIs). CIs serve as f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c38589eb1b47e3eed0c8db9d2f1e20b
https://doi.org/10.1021/jp8073464
https://doi.org/10.1021/jp8073464
Publikováno v:
Chemical Physics Letters. 460:272-277
The excited state dynamics of an anionic model photoactive yellow protein (PYP) chromophore have been investigated using the ab initio multiple spawning (AIMS) method. We observe two isomerization products, differing in the bond about which isomeriza
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ea1ac1966f63be788ca8e1f987bea39
https://doi.org/10.1016/j.cplett.2008.05.029
https://doi.org/10.1016/j.cplett.2008.05.029
Publikováno v:
Chemical Physics. 347:3-16
The ab initio multiple spawning (AIMS) method has been developed to solve the electronic and nuclear Schrodinger equations simultaneously for application to photochemical reaction dynamics. We discuss some details of the implementation of AIMS in the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::87009aa88554538c52ca802e3f4cd448
https://doi.org/10.1016/j.chemphys.2008.01.014
https://doi.org/10.1016/j.chemphys.2008.01.014
Publikováno v:
Journal of Chemical Information and Modeling
The small molecule universe (SMU) is defined as a set of over 10(60) synthetically feasible organic molecules with molecular weight less than ∼500 Da. Exhaustive enumerations and evaluation of all SMU molecules for the purpose of discovering favora
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0fb21ec41fd07056f01e05847486c25b
https://pubmed.ncbi.nlm.nih.gov/25594586
https://pubmed.ncbi.nlm.nih.gov/25594586
Publikováno v:
Highlights in Theoretical Chemistry ISBN: 9783662481479
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a47a98ff7cb126131b515637bb9887c4
https://doi.org/10.1007/978-3-662-48148-6_30
https://doi.org/10.1007/978-3-662-48148-6_30
Publikováno v:
Journal of the American Chemical Society. 131:6377-6379
We use ab initio steered molecular dynamics to investigate the mechanically induced ring opening of cyclobutene. We show that the dynamical results can be considered in terms of a force-modified potential energy surface (FMPES). We show how the minim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6256a01cfe7e51bc988615c34255042
https://doi.org/10.1021/ja8095834
https://doi.org/10.1021/ja8095834
Autor:
Aaron M. Virshup, David N. Beratan, Weitao Yang, Peter Wipf, Julia Contreras-García, Jared T. Hammill
Publikováno v:
ChemInform. 41
The title compounds are prepared by thiol-mediated ring-opening, intramolecular rearrangement reaction of epoxyketones.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e3c01aab26ad46322c498e985adeb59
https://doi.org/10.1002/chin.201046055
https://doi.org/10.1002/chin.201046055
Autor:
Julia Contreras-García, Peter Wipf, Jared T. Hammill, Aaron M. Virshup, Weitao Yang, David N. Beratan
Functionalized bicyclo[3.3.1]non-3-en-2-ones are obtained from commercially available phenols by a hypervalent iodine oxidation, enone epoxidation, epoxide thiolysis, and intramolecular aldol reaction sequence. Reaction optimization studies identifie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a24bf7990b710b4024802a7213014b89
https://europepmc.org/articles/PMC2925319/
https://europepmc.org/articles/PMC2925319/