Allison L. Dzubak
Allison L. Dzubak
Adresse e-mail validée de ornl.gov
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Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
TM McDonald, JA Mason, X Kong, ED Bloch, D Gygi, A Dani, V Crocella, ...
Nature 519 (7543), 303-308, 2015
7872015
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites
DJ Xiao, ED Bloch, JA Mason, WL Queen, MR Hudson, N Planas, ...
Nature chemistry 6 (7), 590, 2014
3132014
Ab initio carbon capture in open-site metal–organic frameworks
AL Dzubak, LC Lin, J Kim, JA Swisher, R Poloni, SN Maximoff, B Smit, ...
Nature chemistry 4 (10), 810-816, 2012
2712012
The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal–organic framework
N Planas, AL Dzubak, R Poloni, LC Lin, A McManus, TM McDonald, ...
Journal of the American Chemical Society 135 (20), 7402-7405, 2013
1962013
Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations
ED Bloch, MR Hudson, JA Mason, S Chavan, V Crocellà, JD Howe, K Lee, ...
Journal of the American Chemical Society 136 (30), 10752-10761, 2014
1522014
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4
K Lee, WC Isley III, AL Dzubak, P Verma, SJ Stoneburner, LC Lin, ...
Journal of the American Chemical Society 136 (2), 698-704, 2014
1322014
A Combined Spectroscopic and Computational Study of a High-Spin S = 7/2 Diiron Complex with a Short Iron–Iron Bond
CM Zall, D Zherebetskyy, AL Dzubak, E Bill, L Gagliardi, CC Lu
Inorganic chemistry 51 (1), 728-736, 2012
572012
Assessing Metal–Metal Multiple Bonds in Cr Cr, Mo Mo, and W W Compounds and a Hypothetical U U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods
G Li Manni, AL Dzubak, A Mulla, DW Brogden, JF Berry, L Gagliardi
Chemistry–A European Journal 18 (6), 1737-1749, 2012
522012
Assessing Metal–Metal Multiple Bonds in Cr Cr, Mo Mo, and W W Compounds and a Hypothetical U U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods
G Li Manni, AL Dzubak, A Mulla, DW Brogden, JF Berry, L Gagliardi
Chemistry–A European Journal 18 (6), 1737-1749, 2012
522012
CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
J Borycz, LC Lin, ED Bloch, J Kim, AL Dzubak, R Maurice, D Semrouni, ...
The Journal of Physical Chemistry C 118 (23), 12230-12240, 2014
492014
CO2 induced phase transitions in diamine-appended metal–organic frameworks
B Vlaisavljevich, SO Odoh, SK Schnell, AL Dzubak, K Lee, N Planas, ...
Chemical science 6 (9), 5177-5185, 2015
392015
Uranyl–peroxide nanocapsules in aqueous solution: force field development and first applications
P Miró, B Vlaisavljevich, AL Dzubak, S Hu, PC Burns, CJ Cramer, ...
The Journal of Physical Chemistry C 118 (42), 24730-24740, 2014
272014
Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo
AL Dzubak, JT Krogel, FA Reboredo
The Journal of chemical physics 147 (2), 024102, 2017
142017
MnNiO3 revisited with modern theoretical and experimental methods
AL Dzubak, C Mitra, M Chance, S Kuhn, GE Jellison Jr, AS Sefat, ...
The Journal of chemical physics 147 (17), 174703, 2017
82017
Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications”
P Miró, B Vlaisavljevich, AL Dzubak, S Hu, PC Burns, CJ Cramer, ...
The Journal of Physical Chemistry C 119 (27), 15778-15778, 2015
12015
Supporting Information: The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-‐Functionalized Metal-‐Organic Framework
N Planas, AL Dzubak, R Poloni, LC Lin, A McManus, TM McDonald, ...
1
Correction: CO 2 induced phase transitions in diamine-appended metal–organic frameworks
B Vlaisavljevich, SK Schnell, AL Dzubak, K Lee, N Planas, JB Neaton, ...
Chemical science 10 (35), 8265-8272, 2019
2019
Diffusion quantum Monte Carlo study of halogen and chromium-halogen complexes
A Dzubak, J Krogel, V Cooper, F Reboredo
APS March Meeting Abstracts 2018, Y03. 007, 2018
2018
Quantitative characterization of the errors of the 3d-transition-metal pseudopotentials in Diffusion Monte Carlo
A Dzubak, J Krogel, F Reboredo
APS March Meeting Abstracts 2017, C26. 002, 2017
2017
Computational Modeling of Gas Adsorption, Separation, and Reactivity within Coordinatively Unsaturated Metal-Organic Framework Materials
A Dzubak
2015
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