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Bess Vlaisavljevich
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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
9842015
Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations
B Vlaisavljevich, L Gagliardi, PC Burns
Journal of the American Chemical Society 132 (41), 14503-14508, 2010
1152010
On the Nature of Actinide–and Lanthanide–Metal Bonds in Heterobimetallic Compounds
B Vlaisavljevich, P Mirů, CJ Cramer, L Gagliardi, I Infante, ST Liddle
Chemistry–A European Journal 17 (30), 8424-8433, 2011
1082011
Nuclear energy gradients for internally contracted complete active space second-order perturbation theory: Multistate extensions
B Vlaisavljevich, T Shiozaki
Journal of chemical theory and computation 12 (8), 3781-3787, 2016
982016
Force field development from periodic density functional theory calculations for gas separation applications using metal–organic frameworks
R Mercado, B Vlaisavljevich, LC Lin, K Lee, Y Lee, JA Mason, DJ Xiao, ...
The Journal of Physical Chemistry C 120 (23), 12590-12604, 2016
902016
Investigations of the electronic structure of arene-bridged diuranium complexes
B Vlaisavljevich, PL Diaconescu, WL Lukens Jr, L Gagliardi, CC Cummins
Organometallics 32 (5), 1341-1352, 2013
842013
Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2
Z Hulvey, B Vlaisavljevich, JA Mason, E Tsivion, TP Dougherty, ED Bloch, ...
Journal of the American Chemical Society 137 (33), 10816-10825, 2015
762015
Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane
A Janda, B Vlaisavljevich, LC Lin, B Smit, AT Bell
Journal of the American Chemical Society 138 (14), 4739-4756, 2016
742016
Multireference electron correlation methods: Journeys along potential energy surfaces
JW Park, R Al-Saadon, MK MacLeod, T Shiozaki, B Vlaisavljevich
Chemical Reviews 120 (13), 5878-5909, 2020
712020
Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on BrÝnsted Acid Sites in Zeolites
A Janda, B Vlaisavljevich, LC Lin, S Mallikarjun Sharada, B Smit, ...
The Journal of Physical Chemistry C 119 (19), 10427-10438, 2015
632015
Combined Triple and Double Bonds to Uranium: The N U N− H Uranimine Nitride Molecule Prepared in Solid Argon
X Wang, L Andrews, B Vlaisavljevich, L Gagliardi
Inorganic Chemistry 50 (8), 3826-3831, 2011
522011
Metal–ligand covalency enables room temperature molecular qubit candidates
MS Fataftah, MD Krzyaniak, B Vlaisavljevich, MR Wasielewski, ...
Chemical Science 10 (27), 6707-6714, 2019
492019
An experimental and computational study of CO 2 adsorption in the sodalite-type M-BTT (M= Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites
M Asgari, S Jawahery, ED Bloch, MR Hudson, R Flacau, B Vlaisavljevich, ...
Chemical science 9 (20), 4579-4588, 2018
462018
Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers
J Qiu, B Vlaisavljevich, L Jouffret, K Nguyen, JES Szymanowski, ...
Inorganic chemistry 54 (9), 4445-4455, 2015
462015
CO 2 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
442015
Divergent Adsorption-Dependent Luminescence of Amino-Functionalized Lanthanide Metal–Organic Frameworks for Highly Sensitive NO2 Sensors
A Gamonal, C Sun, AL Mariano, E Fernandez-Bartolome, ...
The Journal of Physical Chemistry Letters 11 (9), 3362-3368, 2020
422020
Hopping transport and rectifying behavior in long donor–acceptor molecular wires
L Luo, L Balhorn, B Vlaisavljevich, D Ma, L Gagliardi, CD Frisbie
The Journal of Physical Chemistry C 118 (46), 26485-26497, 2014
412014
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks
B Vlaisavljevich, J Huck, Z Hulvey, K Lee, JA Mason, JB Neaton, JR Long, ...
The Journal of Physical Chemistry A 121 (21), 4139-4151, 2017
402017
Understanding Small‐Molecule Interactions in Metal–Organic Frameworks: Coupling Experiment with Theory
JS Lee, B Vlaisavljevich, DK Britt, CM Brown, M Haranczyk, JB Neaton, ...
Advanced materials 27 (38), 5785-5796, 2015
402015
Transformation of the coordination complex [Co (C 3 S 5) 2] 2− from a molecular magnet to a potential qubit
MS Fataftah, SC Coste, B Vlaisavljevich, JM Zadrozny, DE Freedman
Chemical Science 7 (9), 6160-6166, 2016
382016
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