Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Matthew Dutra"'
Autor:
Matthew Dutra, Robert Hinde
Publikováno v:
AIP Advances, Vol 8, Iss 4, Pp 045203-045203-11 (2018)
In this paper, we present Monte Carlo simulations of helium droplet pick-up experiments with the intention of developing a robust and accurate theoretical approach for interpreting experimental helium droplet calorimetry data. Our approach is capable
Externí odkaz:
https://doaj.org/article/8045fb1204874b18b416eaab1c4bba42
Autor:
Matthew Dutra, Robert Hinde
Publikováno v:
AIP Advances, Vol 7, Iss 9, Pp 095015-095015-20 (2017)
We use helium density functional theory to calculate the energies of spherically symmetric 4He helium droplets both with and without heteroatom dopants. Self-consistent calculations using an imaginary time propagation method are used to compute struc
Externí odkaz:
https://doaj.org/article/9edc4213403b4a71b2306412b1f41619
Autor:
Matthew Dutra, Jose A. Amaya, Shannon McElhenney, Olivia M. Manley, Thomas M. Makris, Vitaly Rassolov, Sophya Garashchuk
Publikováno v:
The Journal of Physical Chemistry B. 126:3493-3504
Using a combination of experimental studies, theory, simulation, and modeling, we investigate the hydrogen atom transfer (HAT) reaction by the high-valent ferryl cytochrome P450 (CYP) intermediate known as Compound I, a species that is central to inn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0f4d55864346542200bbbd5908c53a9
https://doi.org/10.1021/acs.jpcb.1c10280
https://doi.org/10.1021/acs.jpcb.1c10280
Autor:
Vitaly Rassolov, Olivia Manley, Thomas Makris, Matthew Dutra, Sophya Garashchuk, Shannon McElhenney
Publikováno v:
The Journal of Physical Chemistry A. 126:2818-2824
An improved understanding of the P450 structure is relevant to the development of biomimetic catalysts and inhibitors for controlled CH-bond activation, an outstanding challenge of synthetic chemistry. Motivated by the experimental findings of an unu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a84ee3eccaad79185db797c599bca969
https://doi.org/10.1021/acs.jpca.2c01783
https://doi.org/10.1021/acs.jpca.2c01783
Publikováno v:
International Journal of Quantum Chemistry. 123
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f035631ef14e233d47c6bf2c5b07c5e0
https://doi.org/10.1002/qua.27078
https://doi.org/10.1002/qua.27078
In this account we report an implementation of the quantum trajectory-guided adaptive Gaussian (QTAG) method in a modular open-source Libra package for quantum dynamics calculations. The QTAG method is based on a representation of wavefunctions in te
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::853e8e00b271c739e0471037314bc0a9
https://doi.org/10.22541/au.166538888.82051174/v1
https://doi.org/10.22541/au.166538888.82051174/v1
Publikováno v:
The Journal of Physical Chemistry A. 124:9314-9325
An efficient basis representation of time-dependent wavefunctions is essential for theoretical studies of high-dimensional molecular systems exhibiting large-amplitude motion. For fully coupled anharmonic systems, the complexity of a general wavefunc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6cc7451ce5ad9ec806cd3cb589f873cb
https://doi.org/10.1021/acs.jpca.0c07168
https://doi.org/10.1021/acs.jpca.0c07168
Publikováno v:
Journal of Chemical Theory and Computation. 16:18-34
The computational cost of describing a general quantum system fully coupled by anharmonic interactions scales exponentially with the system size. Thus, an efficient basis representation of wave functions is essential, and when it comes to the large-a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffd176ab1b47761cffeada75403636a7
https://doi.org/10.1021/acs.jctc.9b00844
https://doi.org/10.1021/acs.jctc.9b00844
Autor:
Mohammad Shakiba, Brendan Smith, Wei Li, Matthew Dutra, Amber Jain, Xiang Sun, Sophya Garashchuk, Alexey Akimov
Publikováno v:
Software Impacts. 14:100445
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5369f3c975689786bb3a0f2eb797b45
https://doi.org/10.1016/j.simpa.2022.100445
https://doi.org/10.1016/j.simpa.2022.100445
Autor:
Robert J. Hinde, Matthew Dutra
Publikováno v:
AIP Advances, Vol 8, Iss 4, Pp 045203-045203-11 (2018)
In this paper, we present Monte Carlo simulations of helium droplet pick-up experiments with the intention of developing a robust and accurate theoretical approach for interpreting experimental helium droplet calorimetry data. Our approach is capable
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::671c9d88451faac04a012c5656df873c
https://doi.org/10.1063/1.5025064
https://doi.org/10.1063/1.5025064