Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Dhabih V. Chulhai"'
Autor:
Renee R. Frontiera, Christopher L. Warkentin, Jason D. Goodpaster, James L. Brooks, Dhabih V. Chulhai
Publikováno v:
ACS Nano. 14:17194-17202
Plasmonic materials interact strongly with light to focus and enhance electromagnetic radiation down to nanoscale volumes. Due to this localized confinement, materials that support localized surface plasmon resonances are capable of driving energetic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa06b143d46b97b953f8d3fd9e593c40
https://doi.org/10.1021/acsnano.0c07123
https://doi.org/10.1021/acsnano.0c07123
Publikováno v:
The Journal of chemical physics. 156(5)
We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted formulation of the absolutely localized Huzinaga projection operator embedding method. Restricted open-shell and unrestricted Huzinaga projection embedding in th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ce9393f560fb8936bb254bf3c88e8a5
https://pubmed.ncbi.nlm.nih.gov/35135248
https://pubmed.ncbi.nlm.nih.gov/35135248
Publikováno v:
Journal of Chemical Theory and Computation. 16:385-398
We present a quantum embedding method that allows for the calculation of local excited states embedded in a Kohn-Sham density functional theory (DFT) environment. Projection-based quantum embedding methodologies provide a rigorous framework for perfo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a247ca73997f10d272347f7012f6c75f
https://doi.org/10.1021/acs.jctc.9b00959
https://doi.org/10.1021/acs.jctc.9b00959
We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted formulation of the absolutely localized Huzinaga projection operator embedding method. Restricted open-shell and unrestricted Huzinaga projection embedding in th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3bf96f9d36d6bcb7b1dbaded57a40437
https://doi.org/10.26434/chemrxiv-2021-cbjd2
https://doi.org/10.26434/chemrxiv-2021-cbjd2
Autor:
Dhabih V. Chulhai, Jason D. Goodpaster
Publikováno v:
Journal of Chemical Theory and Computation. 14:1928-1942
We present a level shift projection operator-based embedding method for systems with periodic boundary conditions-where the "active" subsystem can be described using either density functional theory (DFT) or correlated wave function (WF) methods and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2e7906b4ccb6e40b7c88de3f774c0e5b
https://doi.org/10.1021/acs.jctc.7b01154
https://doi.org/10.1021/acs.jctc.7b01154
Autor:
Dhabih V. Chulhai, Jason D. Goodpaster
Publikováno v:
Journal of Chemical Theory and Computation. 13:1503-1508
Projection-based quantum embedding methodologies provide a framework for performing wave function-in-density functional theory (WF-in-DFT) calculations. The total WF-in-DFT energy is dependent on the partitioning of the total system and requires simi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3285e4864bbb533e801bb4929a6e2cc8
https://doi.org/10.1021/acs.jctc.7b00034
https://doi.org/10.1021/acs.jctc.7b00034
Autor:
Lasse Jensen, Gyeongwon Kang, George C. Schatz, Guillaume Goubert, Dhabih V. Chulhai, Michael Mattei, Richard P. Van Duyne
Publikováno v:
Nano Letters. 17:590-596
Electrochemical atomic force microscopy tip-enhanced Raman spectroscopy (EC-AFM-TERS) was employed for the first time to observe nanoscale spatial variations in the formal potential, E0′, of a surface-bound redox couple. TERS cyclic voltammograms (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c1fffe0f5494d500cfc5622b28424af8
https://doi.org/10.1021/acs.nanolett.6b04868
https://doi.org/10.1021/acs.nanolett.6b04868
Autor:
Eric A. Pozzi, Xing Chen, Richard P. Van Duyne, Mark C. Hersam, Xu Chen, Naihao Chiang, Lasse Jensen, Guillaume Goubert, Tamar Seideman, Dhabih V. Chulhai, Nan Jiang
Publikováno v:
Nano Letters. 16:7774-7778
Tip-enhanced Raman spectroscopy (TERS) combines the ability of scanning probe microscopy (SPM) to resolve atomic-scale surface features with the single-molecule chemical sensitivity of surface-enhanced Raman spectroscopy (SERS). Here, we report addit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9db4790abc00fd02f2ffb57eeee83305
https://doi.org/10.1021/acs.nanolett.6b03958
https://doi.org/10.1021/acs.nanolett.6b03958
Autor:
Andrew J. Wilson, M. Fernanda Cardinal, Dhabih V. Chulhai, Katherine A. Willets, Richard P. Van Duyne, Lasse Jensen, Stephanie Zaleski
Publikováno v:
The Journal of Physical Chemistry C. 120:24982-24991
The combination of electrochemistry (EC) and single molecule surface-enhanced Raman spectroscopy (SMSERS) has recently proven to be a sensitive method to investigate electron transfer (ET) reactions at the single molecule level. SMSERS can both detec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::515a0fe57d5095ddbd450090d2e51881
https://doi.org/10.1021/acs.jpcc.6b09022
https://doi.org/10.1021/acs.jpcc.6b09022