Zobrazeno 1 - 10
of 31
pro vyhledávání: '"C. Huy Pham"'
Autor:
Nir Goldman, Luis Zepeda-Ruiz, Ryan G. Mullen, Rebecca K. Lindsey, C. Huy Pham, Laurence E. Fried, Jonathan L. Belof
Publikováno v:
Applied Sciences, Vol 12, Iss 21, p 11005 (2022)
We detail the estimation of activation energies and quantum nuclear vibrational tunneling effects for hydrogen diffusion in PuO2 based on Density Functional Theory calculations and a quantum double well approximation. We find that results are relativ
Externí odkaz:
https://doaj.org/article/360f091790d344c8a3fbb8c1407cee97
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of these models c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec869cd67b91edf5776d779bc16822bf
Autor:
Zachary M. Grande, C. Huy Pham, Dean Smith, John H. Boisvert, Chenliang Huang, Jesse S. Smith, Nir Goldman, Jonathan L. Belof, Oliver Tschauner, Jason H. Steffen, Ashkan Salamat
Publikováno v:
Physical Review B. 105
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57d5d1aaa7649981d5440557f8f5b219
https://doi.org/10.1103/physrevb.105.104109
https://doi.org/10.1103/physrevb.105.104109
Autor:
Jason R. Jeffries, Rebecca Lindsey, Brandon C. Wood, Kiel Holliday, Babak Sadigh, Laurence E. Fried, Nir Goldman, C. Huy Pham, Tae Wook Heo, Bálint Aradi, Kyoung E. Kweon
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models can be chall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f312d8ea397345466422ebf86b8ed8ac
Autor:
Santosh Kumar Meena, Lucas R. Parent, C. Huy Pham, Quentin M. Ramasse, Nathan C. Gianneschi, Patricia Abellan, Michael S. Denny, Francesco Paesani, Seth M. Cohen, Joseph P. Patterson
Publikováno v:
Journal of the American Chemical Society, 140(4), 1348-1357. American Chemical Society
Postsynthetic strategies for modifying metal-organic frameworks (MOFs) have proven to be an incredibly powerful approach for expanding the scope and functionality of these materials. Previously, we reported on the postsynthetic exchange (PSE) of meta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58c877affa337b4d2e3b380b667c9f2b
https://doi.org/10.1021/jacs.7b10453
https://doi.org/10.1021/jacs.7b10453
Autor:
Seth M. Cohen, C. Huy Pham, Joseph P. Patterson, Lucas R. Parent, Michael S. Denny, Nathan C. Gianneschi, Francesco Paesani
Publikováno v:
Journal of the American Chemical Society. 139:13973-13976
Metal-organic frameworks (MOFs) have emerged as a versatile platform for the rational design of multifunctional materials, combining large specific surface areas with flexible, periodic frameworks that can undergo reversible structural transitions, o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7674e34288a9e3d044c90a75599db0d8
https://doi.org/10.1021/jacs.7b06585
https://doi.org/10.1021/jacs.7b06585
Autor:
C. Huy Pham, Francesco Paesani
Publikováno v:
The Journal of Physical Chemistry Letters. 7:4022-4026
The spin-crossover behavior of the {Fe(pz)[Pt(CN)4]} metal–organic framework (MOF) upon pyrazine adsorption is investigated through hybrid Monte Carlo/molecular dynamics (MC/MD) simulations. In contrast to previous theoretical studies, which report
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7ab41303bd3804b0139b804d8a431f3
https://doi.org/10.1021/acs.jpclett.6b01788
https://doi.org/10.1021/acs.jpclett.6b01788
Autor:
C. Huy Pham, Paesani Lab
Computer simulations are carried out to characterize the variation of spin crossover (SCO) behavior of the prototypical {Fe(pz)[Pt(CN)4]} metal-organic framework (MOF) upon adsorption of chemically and structurally different guest molecules. A detail
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0f715b626b5e17bd67a4de03f733c7d2
https://doi.org/10.26434/chemrxiv.5938228.v1
https://doi.org/10.26434/chemrxiv.5938228.v1
Publikováno v:
Journal of Applied Physics; 2014, Vol. 116 Issue 12, p1-6, 6p, 1 Color Photograph, 1 Chart, 3 Graphs
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