DOI: 10.1021/acs.jpca.5b09497. Ab Initio Investigation of O–H Dissociation from the Al–OH<sub>2</sub> Complex Using Molecular Dynamics and Neural Network Fitting

Ab Initio Investigation of O–H Dissociation from the Al–OH2 Complex Using Molecular Dynamics and Neural Network Fitting

10.1021/acs.jpca.5b09497

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry A (316)

Bibliography

Ho, T. H., Pham-Tran, N.-N., Kawazoe, Y., & Le, H. M. (2016). Ab Initio Investigation of OâH Dissociation from the AlâOH2 Complex Using Molecular Dynamics and Neural Network Fitting. The Journal of Physical Chemistry A, 120(3), 346â355.

Authors 4

Thi H. Ho (first)
Nguyen-Nguyen Pham-Tran (additional)
Yoshiyuki Kawazoe (additional)
Hung M. Le (additional)

References 52 Referenced 12

10.1016/j.rser.2012.01.003
10.1021/ed056p264
10.1021/bk-1983-0220.pr001
10.1016/S0360-3199(01)00119-7
10.1016/j.ijhydene.2009.11.107
10.1016/S0360-3199(02)00147-7
10.1038/35104634
10.1021/jp111826y
10.1149/1.2407730
10.1016/j.rser.2008.02.009
10.1016/j.ijhydene.2009.07.028
10.1002/er.3123
10.1016/j.ijhydene.2010.07.019
10.1021/nl501612v
10.1103/PhysRev.136.B864
10.1103/PhysRev.140.A1133
10.1063/1.3685603
10.1016/S0010-2180(02)00426-1
10.1080/00102200802125594
10.1063/1.1775767
10.1063/1.2902982
10.1063/1.1741936
10.1073/pnas.84.19.6611
10.1002/jcc.540070604
10.1126/science.236.4803.793
10.2475/ajs.290.3.263
10.1063/1.1326850
{'key': 'ref28/cit28', 'first-page': '9', 'volume-title': 'Computational Chemistry', 'author': 'Errol L.', 'year': '2003'} / Computational Chemistry by Errol L. (2003)
10.1093/oso/9780199765652.001.0001 / Neural Networks in Chemical Reaction Dynamics by Raff L. (2012)
10.1063/1.469597
10.1103/PhysRevB.81.100103
10.1063/1.3682557
10.1103/PhysRevB.81.035410
10.1039/c1cp21668f
10.1021/jp9105585
10.1002/qua.24795
10.1063/1.2185638
10.1063/1.1850458
10.1063/1.2768948
10.1063/1.3159748
10.1021/jp8085232
10.1016/0009-2614(90)80029-D
10.1016/0009-2614(90)80030-H
{'key': 'ref44/cit44', 'volume-title': 'Gaussian 03', 'author': 'Frisch M.', 'year': '2004'} / Gaussian 03 by Frisch M. (2004)
10.1063/1.443164
10.1063/1.455269
10.1063/1.455827
Hagan, M. T.; Demuth, H. B.; Beale, M. H.Neural Network Design;Pws Pub.:Boston, 1996; p1642
10.1063/1.2918503
10.1021/jp907507z
10.1016/j.cplett.2015.04.019
10.1063/1.3602326

Dates

Type	When
Created	9 years, 7 months ago (Jan. 7, 2016, 12:38 p.m.)
Deposited	2 years, 4 months ago (April 17, 2023, 2:34 a.m.)
Indexed	11 months, 2 weeks ago (Sept. 6, 2024, 10:19 a.m.)
Issued	9 years, 7 months ago (Jan. 15, 2016)
Published	9 years, 7 months ago (Jan. 15, 2016)
Published Online	9 years, 7 months ago (Jan. 15, 2016)
Published Print	9 years, 6 months ago (Jan. 28, 2016)

Funders 0

None

BibTeX

@article{Ho_2016, title={Ab Initio Investigation of O–H Dissociation from the Al–OH2 Complex Using Molecular Dynamics and Neural Network Fitting}, volume={120}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.5b09497}, DOI={10.1021/acs.jpca.5b09497}, number={3}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Ho, Thi H. and Pham-Tran, Nguyen-Nguyen and Kawazoe, Yoshiyuki and Le, Hung M.}, year={2016}, month=jan, pages={346–355} }

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