Varinia Bernales
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Sintering-resistant single-site nickel catalyst supported by metal–organic framework
Z Li, NM Schweitzer, AB League, V Bernales, AW Peters, AB Getsoian, ...
Journal of the American Chemical Society 138 (6), 1977-1982, 2016
Metal–organic framework supported cobalt catalysts for the oxidative dehydrogenation of propane at low temperature
Z Li, AW Peters, V Bernales, MA Ortuño, NM Schweitzer, MR DeStefano, ...
ACS Central Science 3 (1), 31-38, 2017
Quantum mechanical continuum solvation models for ionic liquids
VS Bernales, AV Marenich, R Contreras, CJ Cramer, DG Truhlar
The Journal of Physical Chemistry B 116 (30), 9122-9129, 2012
Catalytic silylation of dinitrogen with a dicobalt complex
RB Siedschlag, V Bernales, KD Vogiatzis, N Planas, LJ Clouston, E Bill, ...
Journal of the American Chemical Society 137 (14), 4638-4641, 2015
Structure and Dynamics of Zr6O8 Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction
D Yang, MA Ortuno, V Bernales, CJ Cramer, L Gagliardi, BC Gates
Journal of the American Chemical Society 140 (10), 3751-3759, 2018
Computational design of functionalized metal–organic framework nodes for catalysis
V Bernales, MA Ortuño, DG Truhlar, CJ Cramer, L Gagliardi
ACS Central Science 4 (1), 5-19, 2018
Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000
D Yang, V Bernales, T Islamoglu, OK Farha, JT Hupp, CJ Cramer, ...
Journal of the American Chemical Society 138 (46), 15189-15196, 2016
Computationally guided discovery of a catalytic cobalt-decorated metal–organic framework for ethylene dimerization
V Bernales, AB League, Z Li, NM Schweitzer, AW Peters, RK Carlson, ...
The Journal of Physical Chemistry C 120 (41), 23576-23583, 2016
Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation
LJ Clouston, V Bernales, RK Carlson, L Gagliardi, CC Lu
Inorganic chemistry 54 (19), 9263-9270, 2015
Bridging zirconia nodes within a metal–organic framework via catalytic Ni-hydroxo clusters to form heterobimetallic nanowires
AE Platero-Prats, AB League, V Bernales, J Ye, LC Gallington, A Vjunov, ...
Journal of the American Chemical Society 139 (30), 10410-10418, 2017
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
P Sharma, V Bernales, S Knecht, DG Truhlar, L Gagliardi
Chemical science 10 (6), 1716-1723, 2019
Molecular rhodium complexes supported on the metal-oxide-like nodes of metal organic frameworks and on Zeolite HY: Catalysts for ethylene hydrogenation and dimerization
V Bernales, D Yang, J Yu, G Gumuslu, CJ Cramer, BC Gates, L Gagliardi
ACS applied materials & interfaces 9 (39), 33511-33520, 2017
Installing heterobimetallic cobalt–aluminum single sites on a metal organic framework support
AB Thompson, DR Pahls, V Bernales, LC Gallington, CD Malonzo, ...
Chemistry of Materials 28 (18), 6753-6762, 2016
Atomic layer deposition in a metal–organic framework: synthesis, characterization, and performance of a solid acid
M Rimoldi, V Bernales, J Borycz, A Vjunov, LC Gallington, ...
Chemistry of Materials 29 (3), 1058-1068, 2017
Structural and spectroscopic characterization of reaction intermediates involved in a dinuclear co–hbpp water oxidation catalyst
C Gimbert-Suriñach, D Moonshiram, L Francàs, N Planas, V Bernales, ...
Journal of the American Chemical Society 138 (47), 15291-15294, 2016
Heterobimetallic complexes that bond vanadium to iron, cobalt, and nickel
LJ Clouston, V Bernales, RC Cammarota, RK Carlson, E Bill, L Gagliardi, ...
Inorganic chemistry 54 (24), 11669-11679, 2015
Computational study of first-row transition metals supported on MOF NU-1000 for catalytic acceptorless alcohol dehydrogenation
MA Ortuño, V Bernales, L Gagliardi, CJ Cramer
The Journal of Physical Chemistry C 120 (43), 24697-24705, 2016
Unprecedented selectivity in molecular recognition of carbohydrates by a metal–organic framework
M Yabushita, P Li, V Bernales, H Kobayashi, A Fukuoka, L Gagliardi, ...
Chemical communications 52 (44), 7094-7097, 2016
Can density matrix embedding theory with the complete activate space self-consistent field solver describe single and double bond breaking in molecular systems?
HQ Pham, V Bernales, L Gagliardi
Journal of chemical theory and computation 14 (4), 1960-1968, 2018
C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level
MC Simons, MA Ortuño, V Bernales, CA Gaggioli, CJ Cramer, A Bhan, ...
Acs Catalysis 8 (4), 2864-2869, 2018
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