Bernales, Varinia S. : rechercher sur Z-Library

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1

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

Bernales, Varinia S., Marenich, Aleksandr V., Contreras, Renato, Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 472 KB

english, 2012

2

Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization

Bernales, Varinia, League, Aaron B., Li, Zhanyong, Schweitzer, Neil M., Peters, Aaron W., Carlson, Rebecca K., Hupp, Joseph T., Cramer, Christopher J., Farha, Omar K., Gagliardi, Laura

Journal:

The Journal of Physical Chemistry C

Année:

2016

Langue:

english

Fichier:

PDF, 1.15 MB

english, 2016

3

Catalytic Descriptors and Electronic Properties of Single-Site Catalysts for Ethene Dimerization to 1-Butene

Pellizzeri, Steven, Barona, Melissa, Bernales, Varinia, Miró, Pere, Liao, Peilin, Gagliardi, Laura, Snurr, Randall Q., Getman, Rachel B.

Journal:

Catalysis Today

Année:

2018

Langue:

english

Fichier:

PDF, 1.43 MB

english, 2018

4

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal–Organic Framework

Li, Zhanyong, Schweitzer, Neil M., League, Aaron B., Bernales, Varinia, Peters, Aaron W., Getsoian, Andrew “Bean”, Wang, Timothy C., Miller, Jeffrey T., Vjunov, Aleksei, Fulton, John L., Lercher, Joha

Journal:

Journal of the American Chemical Society

Année:

2016

Langue:

english

Fichier:

PDF, 1.26 MB

english, 2016

5

Correction to “Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization”

Bernales, Varinia, League, Aaron B., Li, Zhanyong, Schweitzer, Neil M., Peters, Aaron W., Carlson, Rebecca K., Hupp, Joseph T., Cramer, Christopher J., Farha, Omar K., Gagliardi, Laura

Journal:

The Journal of Physical Chemistry C

Année:

2017

Langue:

english

Fichier:

PDF, 681 KB

english, 2017

6

Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

Pham, Hung Q., Bernales, Varinia, Gagliardi, Laura

Journal:

Journal of Chemical Theory and Computation

Année:

2018

Langue:

english

Fichier:

PDF, 2.70 MB

english, 2018

7

Rhodium catalyzed hydroformylation of olefins

Bernales, Varinia, Froese, Robert D.

Journal:

Journal of Computational Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.21 MB

english, 2018

8

Effect of Unsaturation on the Absorption of Ethane and Ethylene in Imidazolium-Based Ionic Liquids

Moura, Leila, Mishra, Manas, Bernales, Varinia, Fuentealba, Patricio, Padua, Agilio A.H., Santini, Catherine C., Costa Gomes, Margarida F.

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 2.80 MB

english, 2013

9

Catalytic Silylation of Dinitrogen with a Dicobalt Complex

Siedschlag, Randall B., Bernales, Varinia, Vogiatzis, Konstantinos D, Planas, Nora, Clouston, Laura J., Bill, Eckhard, Gagliardi, Laura, Lu, Connie C

Journal:

Journal of the American Chemical Society

Année:

2015

Langue:

english

Fichier:

PDF, 976 KB

english, 2015

10

Isobutane as a probe of the structure of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids

Pison, Laure, Bernales, Varinia, Fuentealba, Patricio, Padua, Agilio A.H., Costa Gomes, Margarida F.

Journal:

The Journal of Chemical Thermodynamics

Année:

2015

Langue:

english

Fichier:

PDF, 1.20 MB

english, 2015

11

Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N 2 Activation

Clouston, Laura J., Bernales, Varinia, Carlson, Rebecca K., Gagliardi, Laura, Lu, Connie C.

Journal:

Inorganic Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 2.08 MB

english, 2015

12

Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel

Clouston, Laura J., Bernales, Varinia, Cammarota, Ryan C., Carlson, Rebecca K., Bill, Eckhard, Gagliardi, Laura, Lu, Connie C.

Journal:

Inorganic Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 2.31 MB

english, 2015

13

Unprecedented selectivity in molecular recognition of carbohydrates by a metal-organic framework

Yabushita, Mizuho, Li, Peng, Bernales, Varinia, Kobayashi, Hirokazu, Fukuoka, Atsushi, Gagliardi, Laura, Farha, Omar K., Katz, Alexander

Journal:

Chemical Communications

Année:

2016

Langue:

english

Fichier:

PDF, 949 KB

english, 2016

14

Installing Heterobimetallic Cobalt-Aluminum Single-Sites on a Metal Organic Framework Support

Thompson, Anthony B, Pahls, Dale R., Bernales, Varinia, Gallington, Leighanne C., Malonzo, Camille D, Webber, Thomas, Tereniak, Stephen J., Wang, Timothy C., Desai, Sai P., Li, Zhanyong, Kim, In Soo,

Journal:

Chemistry of Materials

Année:

2016

Langue:

english

Fichier:

PDF, 1.31 MB

english, 2016

15

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Ortuño, Manuel A., Bernales, Varinia, Gagliardi, Laura, Cramer, Christopher J.

Journal:

The Journal of Physical Chemistry C

Année:

2016

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2016

16

Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-oxide-like Zr6 nodes of UiO-66 and NU-1000

Yang, Dong, Bernales, Varinia, Islamoglu, Timur, Farha, Omar K., Hupp, Joseph T., Cramer, Christopher J., Gagliardi, Laura, Gates, Bruce C

Journal:

Journal of the American Chemical Society

Année:

2016

Langue:

english

Fichier:

PDF, 672 KB

english, 2016

17

Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst.

Gimbert-Suriñach, Carolina, Moonshiram, Dooshaye, Francàs, Laia, Planas, Nora, Bernales, Varinia, Bozoglian, Fernando, Guda, Alexander, Mognon, Lorenzo, López, Isidoro, Hoque, Md Asmaul, Gagliardi, La

Journal:

Journal of the American Chemical Society

Année:

2016

Langue:

english

Fichier:

PDF, 621 KB

english, 2016

18

Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

Li, Zhanyong, Peters, Aaron W., Bernales, Varinia, Ortuño, Manuel A., Schweitzer, Neil M., DeStefano, Matthew R., Gallington, Leighanne C., Platero-Prats, Ana E., Chapman, Karena W., Cramer, Christoph

Journal:

ACS Central Science

Année:

2016

Langue:

english

Fichier:

PDF, 3.22 MB

english, 2016

19

Atomic Layer Deposition in a Metal–Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

Rimoldi, Martino, Bernales, Varinia, Borycz, Joshua, Vjunov, Aleksei, Gallington, Leighanne C., Platero-Prats, Ana E., Kim, I. S., Fulton, John L., Martinson, A. B. F., Lercher, Johannes A., Chapman,

Journal:

Chemistry of Materials

Année:

2017

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2017

20

Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes

Dembowski, Mateusz, Bernales, Varinia, Qiu, Jie, Hickam, Sarah, Gaspar, Gabriel, Gagliardi, Laura, Burns, Peter C.

Journal:

Inorganic Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2017

21

Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer

Peruski, Kathryn M., Bernales, Varinia, Dembowski, Mateusz, Lobeck, Haylie L., Pellegrini, Kristi L., Sigmon, Ginger E., Hickam, Sarah, Wallace, Christine M., Szymanowski, Jennifer E. S., Balboni, Enr

Journal:

Inorganic Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 2.86 MB

english, 2017

22

Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization

Bernales, Varinia, Yang, Dong, Yu, Jun, Gümüşlü, Gamze, Cramer, Christopher J., Gates, Bruce C., Gagliardi, Laura

Journal:

ACS Applied Materials & Interfaces

Année:

2017

Langue:

english

Fichier:

PDF, 1.41 MB

english, 2017

23

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

Bernales, Varinia, Ortuño, Manuel A., Truhlar, Donald G., Cramer, Christopher J., Gagliardi, Laura

Journal:

ACS Central Science

Année:

2017

Langue:

english

Fichier:

PDF, 3.27 MB

english, 2017

24

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

Simons, Matthew C., Ortuño, Manuel A., Bernales, Varinia, Gaggioli, Carlo Alberto, Cramer, Christopher J., Bhan, Aditya, Gagliardi, Laura

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 867 KB

english, 2018

25

Structure and dynamics of Zr6O8 metal–organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction

Yang, Dong, Ortuño, Manuel A., Bernales, Varinia, Cramer, Christopher J., Gagliardi, Laura, Gates, Bruce C.

Journal:

Journal of the American Chemical Society

Année:

2018

Langue:

english

Fichier:

PDF, 802 KB

english, 2018

26

Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

Sharma, Prachi, Bernales, Varinia, Truhlar, Donald G., Gagliardi, Laura

Journal:

The Journal of Physical Chemistry Letters

Année:

2018

Langue:

english

Fichier:

PDF, 796 KB

english, 2018

27

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

Sharma, Prachi, Bernales, Varinia, Knecht, Stefan, Truhlar, Donald G., Gagliardi, Laura

Journal:

Chemical Science

Année:

2019

Langue:

english

Fichier:

PDF, 700 KB

english, 2019

28

Enhanced Fe-Centered Redox Flexibility in Fe–Ti Heterobimetallic Complexes

Moore, James T., Chatterjee, Sudipta, Tarrago, Maxime, Clouston, Laura J., Sproules, Stephen, Bill, Eckhard, Bernales, Varinia, Gagliardi, Laura, Ye, Shengfa, Lancaster, Kyle M., Lu, Connie C.

Journal:

Inorganic Chemistry

Année:

2019

Fichier:

PDF, 2.83 MB

2019

29

The role of cations in uranyl nanocluster association: a molecular dynamics study

Newcomb, Ken, Bernales, Varinia, Tiwari, Surya Prakash, Gagliardi, Laura, Maginn, Edward J.

Journal:

Physical Chemistry Chemical Physics

Année:

2020

Fichier:

PDF, 7.00 MB

2020

30

Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metalâorganic framework

Oktawiec, Julia, Jiang, Henry Z. H., Vitillo, Jenny G., Reed, Douglas A., Darago, Lucy E., Trump, Benjamin A., Bernales, Varinia, Li, Harriet, Colwell, Kristen A., Furukawa, Hiroyasu, Brown, Craig M.,

Journal:

Nature Communications

Année:

2020

Fichier:

PDF, 1.93 MB

2020