| 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 | 315 | 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 | 262 | 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 | 249 | 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 | 187 | 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 | 183 | 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 | 182 | 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 | 174 | 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 | 97 | 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 | 91 | 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 | 90 | 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 | 89 | 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 | 76 | 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 | 67 | 2016 |
| 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 | 61 | 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 | 59 | 2017 |
| 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 | 56 | 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 | 55 | 2015 |
| 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 | 53 | 2018 |
| 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 | 50 | 2016 |
| Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework J Oktawiec, HZH Jiang, JG Vitillo, DA Reed, LE Darago, BA Trump, ... Nature communications 11 (1), 3087, 2020 | 45 | 2020 |
Laura GagliardiUniversity of ChicagoAdresse e-mail validée de uchicago.edu
