Zobrazeno 1 - 10
of 123
pro vyhledávání: '"Barry D. Dunietz"'
Publikováno v:
Journal of Photochemistry and Photobiology, Vol 8, Iss , Pp 100089- (2021)
Design principles of organic fluorescent materials are investigated at the molecular level using a first-principles-based computational approach. The design approach incorporates hetero atoms into a conjugated cyclic skeleton by introducing CP bon
Externí odkaz:
https://doaj.org/article/e34ba74aa6654620ae0dcd0f20f93ca4
Autor:
Sloane Evariste, Alexandra M. Harrison, Sunandan Sarkar, Arnold L. Rheingold, Barry D. Dunietz, Joachim W. Heinicke, Emalyn Delgado Rosario, Sungwoon Yoon, Thomas S. Teets, John D. Protasiewicz
Publikováno v:
RSC Advances. 13:594-601
2-R-1H-1,3-Benzazaphospholes (R-BAPs) are an interesting class of fluorescent σ2P heterocycles containing PC bonds.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a54515914395060bb814c6acb4c0d30
https://doi.org/10.1039/d2ra07226b
https://doi.org/10.1039/d2ra07226b
Autor:
Sara Ansteatt, Brian Uthe, Bikash Mandal, Rachel S. Gelfand, Barry D. Dunietz, Matthew Pelton, Marcin Ptaszek
Publikováno v:
Physical Chemistry Chemical Physics. 25:8013-8027
Series of BODIPY dyads featuring both through-space and through-bond electronic coupling is reported. The degree of electronic interactions depends on the linker used and the strongest one is achieved for diethynylmaleimide linker.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0e70c9fa729c4a9a2d028cc30375dd6
https://doi.org/10.1039/d2cp05621f
https://doi.org/10.1039/d2cp05621f
Autor:
Bikash Mandal, Barry D. Dunietz
Publikováno v:
The Journal of Physical Chemistry A. 127:216-223
We study computationally thermally activated delayed fluorescence (TADF) in donor-acceptor compounds. The relevant electronic excited states that are strongly affected by the dielectric environment are treated by a polarization consistent framework.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fa9dea7f37bd1fe3637e41221c4ae03
https://doi.org/10.1021/acs.jpca.2c08154
https://doi.org/10.1021/acs.jpca.2c08154
Publikováno v:
Journal of Chemical Theory and Computation. 18:5259-5266
Nuclear magnetic resonance (NMR) properties of solvated molecules are significantly affected by the solvent. We, therefore, employ a polarization consistent framework that efficiently addresses the solvent polarizing environment effects. Toward this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46a032f38dcec18d7df66c95aa37b285
https://doi.org/10.1021/acs.jctc.2c00275
https://doi.org/10.1021/acs.jctc.2c00275
Autor:
Jacob Tinnin, Srijana Bhandari, Pengzhi Zhang, Eitan Geva, Barry D. Dunietz, Xiang Sun, Margaret S. Cheung
Publikováno v:
The Journal of Physical Chemistry Letters. 13:763-769
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d2eff7afe913dea6ba6df678cbb2b70
https://doi.org/10.1021/acs.jpclett.1c03618
https://doi.org/10.1021/acs.jpclett.1c03618
Autor:
Sloane, Evariste, Alexandra M, Harrison, Sunandan, Sarkar, Arnold L, Rheingold, Barry D, Dunietz, Joachim W, Heinicke, Emalyn, Delgado Rosario, Sungwoon, Yoon, Thomas S, Teets, John D, Protasiewicz
Publikováno v:
RSC advances. 13(1)
2-R-1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::15ec00e772096bf25a9747a0600793c1
https://pubmed.ncbi.nlm.nih.gov/36605673
https://pubmed.ncbi.nlm.nih.gov/36605673
Publikováno v:
The Journal of Physical Chemistry A. 125:7625-7632
We study computationally the electronic spectra of C60 thin films using the recently developed density functional theory (DFT) framework combining a screened range separated hybrid (SRSH) functional with a polarizable continuum model (PCM). The SRSH-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::efbc0eee64731c99c549d5d6cb30c03a
https://doi.org/10.1021/acs.jpca.1c04908
https://doi.org/10.1021/acs.jpca.1c04908
Autor:
Barry D. Dunietz, Marcin Ptaszek, Sunandan Sarkar, Atsushi Yamada, Eitan Geva, Alexander Schubert, Srijana Bhandari, Jameson Payne
Publikováno v:
The Journal of Physical Chemistry C. 125:13493-13500
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ada0f22fa93cfb96708d39db5bdc3a6d
https://doi.org/10.1021/acs.jpcc.1c03696
https://doi.org/10.1021/acs.jpcc.1c03696
Autor:
Chandrima Chakravarty, Huseyin Aksu, Jessica A. Martinez B., Pablo Ramos, Michele Pavanello, Barry D. Dunietz
Publikováno v:
The journal of physical chemistry letters. 13(22)
The low energy excited states of the conformational isomers of solvated azobenzene are calculated with several DFT methods accounting for the solute-solvent interaction implicitly with the polarizable continuum model or explicitly with subsystem DFT.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c95fa51d1100f0ef9fdcec5d6ba6072e
https://pubmed.ncbi.nlm.nih.gov/35617015
https://pubmed.ncbi.nlm.nih.gov/35617015