Zobrazeno 1 - 10
of 67
pro vyhledávání: '"Kevin. Carter"'
Autor:
Upendra Chitgupi, Yiru Qin, Sanjana Ghosh, Breandan Quinn, Kevin Carter, Xuedan He, Ulas Sunar, Jonathan F. Lovell
Publikováno v:
Pharmaceutics, Vol 15, Iss 10, p 2385 (2023)
Light-responsive liposomes have been developed for the on-demand release of drugs. However, efficient delivery of chemotherapeutic drugs to tumor for cancer theranostics remains a challenge. Herein, folic acid (FA), an established ligand for targeted
Externí odkaz:
https://doaj.org/article/955cf430946f49ff865416a4587da81c
Autor:
Jan Troß, Kevin Carter-Fenk, Neil C. Cole-Filipiak, Paul Schrader, Mi’Kayla Word, Laura M. McCaslin, Martin Head-Gordon, Krupa Ramasesha
Publikováno v:
The Journal of Physical Chemistry A. 127:4103-4114
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7d2348091ca69c493331c39af7890fde
https://doi.org/10.1021/acs.jpca.3c01414
https://doi.org/10.1021/acs.jpca.3c01414
Autor:
Kevin Carter-Fenk, Britta A. Johnson, John M. Herbert, Gregory K. Schenter, Christopher J. Mundy
Publikováno v:
The Journal of Physical Chemistry Letters. 14:870-878
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::029a09fc16e3e057efc7f3895bf11eb7
https://doi.org/10.1021/acs.jpclett.2c03460
https://doi.org/10.1021/acs.jpclett.2c03460
Autor:
Kevin Carter-Fenk, Martin Head-Gordon
Publikováno v:
Physical Chemistry Chemical Physics. 24:26170-26179
The simplest procedures for computing vertical excitation spectra in condensed-phase are configuration interaction with single excitations (CIS) and linear-response time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e980235f991c7ca83c0e74268b559b49
https://doi.org/10.1039/d2cp04077h
https://doi.org/10.1039/d2cp04077h
Publikováno v:
Accounts of Chemical Research. 54:3679-3690
Although sometimes derided as "weak" interactions, non-covalent forces play a critical role in ligand binding and crystal packing and in determining the conformational landscape of flexible molecules. Symmetry-adapted perturbation theory (SAPT) provi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::218d317acd072519c37f961557914d39
https://doi.org/10.1021/acs.accounts.1c00387
https://doi.org/10.1021/acs.accounts.1c00387
Autor:
Heather C. Allen, Michelle E. Fiamingo, John M. Herbert, Kimberly A. Carter-Fenk, Kevin Carter-Fenk
Publikováno v:
Chemical science, vol 12, iss 24
Chemical Science
Chemical Science
Surface-sensitive vibrational spectroscopy is a common tool for measuring molecular organization and intermolecular interactions at interfaces. Peak intensity ratios are typically used to extract molecular information from one-dimensional spectra but
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fc64c54d04f9410b690e47452bcf716
https://doi.org/10.1039/d1sc01276b
https://doi.org/10.1039/d1sc01276b
Publikováno v:
The Journal of chemical physics, vol 156, iss 20
State specific orbital optimized density functional theory (OO-DFT) methods, such as restricted open-shell Kohn–Sham (ROKS), can attain semiquantitative accuracy for predicting x-ray absorption spectra of closed-shell molecules. OO-DFT methods, how
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e8ec7d2d183a8f7382a2c222626724a3
http://arxiv.org/abs/2203.13529
http://arxiv.org/abs/2203.13529
Autor:
Kevin Carter-Fenk, John M. Herbert
Publikováno v:
Molecular Physics.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::80eae7fef1fc012b300cd8d24492d9c3
https://doi.org/10.1080/00268976.2022.2055504
https://doi.org/10.1080/00268976.2022.2055504
Autor:
John M. Herbert, Kevin Carter-Fenk
Publikováno v:
Chemical Science
Benzene dimer has long been an archetype for π-stacking. According to the Hunter–Sanders model, quadrupolar electrostatics favors an edge-to-face CH⋯π geometry but competes with London dispersion that favors cofacial π-stacking, with a comprom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e739d4acb91221e47e4fc90a1d194b6
https://doi.org/10.1039/d0sc02667k
https://doi.org/10.1039/d0sc02667k
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that uses opti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f596392e7b1829fd1b3191feb303749