Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Gavin A. McCarver"'
Autor:
Owen Queen, Gavin A. McCarver, Saitheeraj Thatigotla, Brendan P. Abolins, Cameron L. Brown, Vasileios Maroulas, Konstantinos D. Vogiatzis
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-10 (2023)
Abstract The prediction of a variety of polymer properties from their monomer composition has been a challenge for material informatics, and their development can lead to a more effective exploration of the material space. In this work, PolymerGNN, a
Externí odkaz:
https://doaj.org/article/d4c4ac0f07744ef69ffd50e334a6d4a0
Autor:
Arijit Halder, Ryan A. Klein, Sarah Shulda, Gavin A. McCarver, Philip A. Parilla, Hiroyasu Furukawa, Craig M. Brown, C. Michael McGuirk
Publikováno v:
Journal of the American Chemical Society. 145:8033-8042
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4daac381c9fd2a5a07456baeac44b217
https://doi.org/10.1021/jacs.3c00344
https://doi.org/10.1021/jacs.3c00344
Autor:
Donna A. Chen, Juan D. Jimenez, Sanjaya D. Senanayake, Julian P. Stetzler, Deependra M. Shakya, Gavin A. McCarver, Thayalan Rajeshkumar, Konstantinos D. Vogiatzis, Abhijai Mathur, Natalia B. Shustova, Michael L. Myrick, Kamolrat Metavarayuth, Michael M. Royko, Jochen Lauterbach, Gregory L. Tate, John R. Monnier
Publikováno v:
The Journal of Physical Chemistry C. 126:11553-11565
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb6260824cd263cfdeee59322275f0af
https://doi.org/10.1021/acs.jpcc.2c02592
https://doi.org/10.1021/acs.jpcc.2c02592
Autor:
Ashwin Chaturvedi, Gavin A. McCarver, Soumalya Sinha, Elijah G. Hix, Konstantinos D. Vogiatzis, Jianbing Jiang
Publikováno v:
Angewandte Chemie (International ed. in English). 61(34)
Electrocatalytic proton reduction to form dihydrogen (H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95c9a05c3e9ceb6ee125702680670387
https://pubmed.ncbi.nlm.nih.gov/35727682
https://pubmed.ncbi.nlm.nih.gov/35727682
Autor:
Caroline K. Williams, Gavin A. McCarver, Ashwin Chaturvedi, Soumalya Sinha, Marcus Ang, Konstantinos D. Vogiatzis, Jianbing 'Jimmy' Jiang
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 28(52)
Electrocatalytic hydrogen gas production is considered a potential pathway towards carbon-neutral energy sources. However, the development of this technology is hindered by the lack of efficient, cost-effective, and environmentally benign catalysts.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ff65e5071b435a650adb6289fb187d5
https://pubmed.ncbi.nlm.nih.gov/35652804
https://pubmed.ncbi.nlm.nih.gov/35652804
Autor:
Michael L. Myrick, Amani M. Ebrahim, Natalia B. Shustova, Thayalan Rajeshkumar, Kexun Chen, Juan D. Jimenez, Sanjaya D. Senanayake, Anatoly I. Frenkel, Sooyeon Hwang, Konstantinos D. Vogiatzis, Kamolrat Metavarayuth, Otega A. Ejegbavwo, Thomas M. Makris, Donna A. Chen, Gavin A. McCarver, Olivia M. Manley
Publikováno v:
The Journal of Physical Chemistry Letters. 11:8138-8144
Raman spectroscopy was used to establish direct evidence of heterometallic metal centers in a metal-organic framework (MOF). The Cu3(BTC)2 MOF HKUST-1 (BTC3- = benzenetricarboxylate) was transmetalated by heating it in a solution of RhCl3 to substitu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c7bc35bf5b015a83a512cf2e468cacc1
https://doi.org/10.1021/acs.jpclett.0c02539
https://doi.org/10.1021/acs.jpclett.0c02539
Publikováno v:
Inorganic Chemistry. 59:10492-10500
An analysis of how different density functionals, basis sets, and relativistic approximations affect the computed properties of lanthanide-containing molecules allows one to determine which method provides the highest accuracy. Historically, many dif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::523b21050c3c7c761a319bd03c2c06e3
https://doi.org/10.1021/acs.inorgchem.0c00808
https://doi.org/10.1021/acs.inorgchem.0c00808
Autor:
Gavin A. McCarver, Jianbing 'Jimmy' Jiang, Amir Lashgari, Caroline K. Williams, Konstantinos D. Vogiatzis
Publikováno v:
Inorganic chemistry. 60(7)
The remediation of organohalides from water is a challenging process in environment protection and water treatment. Herein, we report a molecular copper(I) complex with two triazole units, CuT2, in a heterogeneous aqueous system that is capable of de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4e2d25a33d104c626b73a95a4424309
https://pubmed.ncbi.nlm.nih.gov/33733752
https://pubmed.ncbi.nlm.nih.gov/33733752
Autor:
Robert J. Hinde, Gavin A. McCarver
Publikováno v:
The Journal of Chemical Physics. 155:114302
A representation of the three-dimensional potential energy surface (PES) of the H2O–H van der Waals dimer is presented. The H2O molecule is treated as a rigid body held at its experimentally determined equilibrium geometry, with the OH bond length
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::40b35ffd0532dd15089bf02f14ce6229
https://doi.org/10.1063/5.0060822
https://doi.org/10.1063/5.0060822
Publikováno v:
Coordination Chemistry Reviews. 436:213777
Metal-organic frameworks (MOFs), a family of porous hybrid organic/inorganic materials, have shown great promise for many challenging chemical applications including gas separations, catalysis, and sensors. Numerous recent articles explore the field
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39e943e5937515f861655d41b64525a6
https://doi.org/10.1016/j.ccr.2021.213777
https://doi.org/10.1016/j.ccr.2021.213777