| Year |
Citation |
Score |
| 2020 |
Oktawiec J, Jiang HZH, Vitillo JG, Reed DA, Darago LE, Trump BA, Bernales V, Li H, Colwell KA, Furukawa H, Brown CM, Gagliardi L, Long JR. Negative cooperativity upon hydrogen bond-stabilized O adsorption in a redox-active metal-organic framework. Nature Communications. 11: 3087. PMID 32555184 DOI: 10.1038/S41467-020-16897-Z |
0.528 |
|
| 2020 |
Newcomb K, Bernales V, Tiwari SP, Gagliardi L, Maginn EJ. The role of cations in uranyl nanocluster association: a molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 31903472 DOI: 10.1039/C9Cp05138D |
0.499 |
|
| 2019 |
Moore JT, Chatterjee S, Tarrago M, Clouston LJ, Sproules S, Bill E, Bernales V, Gagliardi L, Ye S, Lancaster KM, Lu CC. Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes. Inorganic Chemistry. PMID 30957996 DOI: 10.1021/Acs.Inorgchem.9B00442 |
0.51 |
|
| 2019 |
Sharma P, Bernales V, Knecht S, Truhlar DG, Gagliardi L. Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes. Chemical Science. 10: 1716-1723. PMID 30842836 DOI: 10.1039/C8Sc03569E |
0.639 |
|
| 2018 |
Sharma P, Bernales V, Truhlar DG, Gagliardi L. Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 30540476 DOI: 10.1021/Acs.Jpclett.8B03277 |
0.645 |
|
| 2018 |
Pham HQ, Bernales V, Gagliardi L. Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems? Journal of Chemical Theory and Computation. PMID 29481744 DOI: 10.1021/Acs.Jctc.7B01248 |
0.646 |
|
| 2018 |
Yang D, Ortuño MA, Bernales V, Cramer CJ, Gagliardi L, Gates BC. Structure and dynamics of Zr6O8 metal-organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction. Journal of the American Chemical Society. PMID 29458253 DOI: 10.1021/Jacs.7B13330 |
0.542 |
|
| 2018 |
Bernales V, Ortuño MA, Truhlar DG, Cramer CJ, Gagliardi L. Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis. Acs Central Science. 4: 5-19. PMID 29392172 DOI: 10.1021/Acscentsci.7B00500 |
0.548 |
|
| 2018 |
Simons MC, Ortuño MA, Bernales V, Gaggioli CA, Cramer CJ, Bhan A, Gagliardi L. 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 Acs Catalysis. 8: 2864-2869. DOI: 10.1021/Acscatal.8B00012 |
0.555 |
|
| 2018 |
Pellizzeri S, Barona M, Bernales V, Miró P, Liao P, Gagliardi L, Snurr RQ, Getman RB. Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene Catalysis Today. 312: 149-157. DOI: 10.1016/J.Cattod.2018.02.024 |
0.58 |
|
| 2017 |
Platero-Prats AE, League AB, Bernales V, Ye J, Gallington LC, Vjunov A, Schweitzer NM, Li Z, Zheng J, Mehdi BL, Stevens AJ, Dohnalkova A, Balasubramanian M, Farha OK, Hupp JT, et al. Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires. Journal of the American Chemical Society. PMID 28696712 DOI: 10.1021/Jacs.7B04997 |
0.723 |
|
| 2017 |
Bernales V, Yang D, Yu J, Gümüşlü G, Cramer CJ, Gates BC, Gagliardi L. Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization. Acs Applied Materials & Interfaces. PMID 28537379 DOI: 10.1021/Acsami.7B03858 |
0.604 |
|
| 2017 |
Li Z, Peters AW, Bernales V, Ortuño MA, Schweitzer NM, DeStefano MR, Gallington LC, Platero-Prats AE, Chapman KW, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature. Acs Central Science. 3: 31-38. PMID 28149950 DOI: 10.1021/Acscentsci.6B00290 |
0.565 |
|
| 2017 |
Dembowski M, Bernales V, Qiu J, Hickam S, Gaspar G, Gagliardi L, Burns PC. Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes. Inorganic Chemistry. PMID 28075121 DOI: 10.1021/Acs.Inorgchem.6B02666 |
0.462 |
|
| 2017 |
Peruski KM, Bernales V, Dembowski M, Lobeck HL, Pellegrini KL, Sigmon GE, Hickam S, Wallace CM, Szymanowski JE, Balboni E, Gagliardi L, Burns PC. Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer. Inorganic Chemistry. PMID 28075118 DOI: 10.1021/Acs.Inorgchem.6B02435 |
0.468 |
|
| 2017 |
Bernales V, League AB, Li Z, Schweitzer NM, Peters AW, Carlson RK, Hupp JT, Cramer CJ, Farha OK, Gagliardi L. Correction to “Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization” The Journal of Physical Chemistry C. 121: 11975-11975. DOI: 10.1021/Acs.Jpcc.7B03864 |
0.498 |
|
| 2017 |
Rimoldi M, Bernales V, Borycz J, Vjunov A, Gallington LC, Platero-Prats AE, Kim IS, Fulton JL, Martinson ABF, Lercher JA, Chapman KW, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid Chemistry of Materials. 29: 1058-1068. DOI: 10.1021/Acs.Chemmater.6B03880 |
0.727 |
|
| 2016 |
Gimbert-Suriñach C, Moonshiram D, Francàs L, Planas N, Bernales V, Bozoglian F, Guda A, Mognon L, López I, Hoque MA, Gagliardi L, Cramer CJ, Llobet A. Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst. Journal of the American Chemical Society. 138: 15291-15294. PMID 27933924 DOI: 10.1021/Jacs.6B08532 |
0.489 |
|
| 2016 |
Yang D, Bernales V, Islamoglu T, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-oxide-like Zr6 nodes of UiO-66 and NU-1000. Journal of the American Chemical Society. PMID 27792873 DOI: 10.1021/Jacs.6B08273 |
0.565 |
|
| 2016 |
Yabushita M, Li P, Bernales V, Kobayashi H, Fukuoka A, Gagliardi L, Farha OK, Katz A. Unprecedented selectivity in molecular recognition of carbohydrates by a metal-organic framework. Chemical Communications (Cambridge, England). PMID 27184781 DOI: 10.1039/C6Cc03266D |
0.515 |
|
| 2016 |
Li Z, Schweitzer NM, League AB, Bernales V, Peters AW, Getsoian AB, Wang TC, Miller JT, Vjunov A, Fulton JL, Lercher JA, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework. Journal of the American Chemical Society. PMID 26836273 DOI: 10.1021/Jacs.5B12515 |
0.546 |
|
| 2016 |
Bernales V, League AB, Li Z, Schweitzer NM, Peters AW, Carlson RK, Hupp JT, Cramer CJ, Farha OK, Gagliardi L. Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization The Journal of Physical Chemistry C. 120: 23576-23583. DOI: 10.1021/Acs.Jpcc.6B07362 |
0.595 |
|
| 2016 |
Ortuño MA, Bernales V, Gagliardi L, Cramer CJ. Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation The Journal of Physical Chemistry C. 120: 24697-24705. DOI: 10.1021/Acs.Jpcc.6B06381 |
0.55 |
|
| 2016 |
Thompson AB, Pahls DR, Bernales V, Gallington LC, Malonzo CD, Webber T, Tereniak SJ, Wang TC, Desai SP, Li Z, Kim IS, Gagliardi L, Penn RL, Chapman KW, Stein A, et al. Installing Heterobimetallic Cobalt-Aluminum Single Sites on a Metal Organic Framework Support Chemistry of Materials. 28: 6753-6762. DOI: 10.1021/Acs.Chemmater.6B03244 |
0.562 |
|
| 2015 |
Clouston LJ, Bernales V, Cammarota RC, Carlson RK, Bill E, Gagliardi L, Lu CC. Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel. Inorganic Chemistry. PMID 26636345 DOI: 10.1021/Acs.Inorgchem.5B01631 |
0.466 |
|
| 2015 |
Clouston LJ, Bernales V, Carlson RK, Gagliardi L, Lu CC. Bimetallic Cobalt-Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation. Inorganic Chemistry. PMID 26131773 DOI: 10.1021/Acs.Inorgchem.5B00983 |
0.512 |
|
| 2015 |
Siedschlag RB, Bernales V, Vogiatzis KD, Planas N, Clouston LJ, Bill E, Gagliardi L, Lu CC. Catalytic silylation of dinitrogen with a dicobalt complex. Journal of the American Chemical Society. 137: 4638-41. PMID 25799204 DOI: 10.1021/Jacs.5B01445 |
0.656 |
|
| 2015 |
Pison L, Bernales V, Fuentealba P, Padua AAH, Costa Gomes MF. Isobutane as a probe of the structure of 1alkyl3methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids Journal of Chemical Thermodynamics. 89: 98-103. DOI: 10.1016/J.Jct.2015.04.026 |
0.523 |
|
| 2013 |
Moura L, Mishra M, Bernales V, Fuentealba P, Padua AA, Santini CC, Costa Gomes MF. Effect of unsaturation on the absorption of ethane and ethylene in imidazolium-based ionic liquids. The Journal of Physical Chemistry. B. 117: 7416-25. PMID 23713882 DOI: 10.1021/Jp403074Z |
0.514 |
|
| 2012 |
Bernales VS, Marenich AV, Contreras R, Cramer CJ, Truhlar DG. Quantum mechanical continuum solvation models for ionic liquids. The Journal of Physical Chemistry. B. 116: 9122-9. PMID 22734466 DOI: 10.1021/Jp304365V |
0.427 |
|
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