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1

Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks

Gloria A.E. Oxford, David Dubbeldam, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011

2

Microkinetic analysis of the epoxidation of styrene catalyzed by (porphyrin)Mn encapsulated in molecular squares

Gloria A.E. Oxford, Marı´a C. Curet-Arana, Debarshi Majumder, Richard W. Gurney, Melissa L. Merlau, SonBinh T. Nguyen, Randall Q. Snurr, Linda J. Broadbelt

Journal:

Journal of Catalysis

Year:

2009

Language:

english

File:

PDF, 1.22 MB

english, 2009

3

Density-functional theory investigation of oxidative corrosion of UO2

Anne M. Chaka, Gloria A.E. Oxford, Joanne E. Stubbs, Peter J. Eng, John R. Bargar

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.45 MB

english, 2012

4

Structure and Stability of Hydrated β-MnO 2 Surfaces

Oxford, Gloria A. E., Chaka, Anne M.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 5.48 MB

english, 2012

5

Hybrid Quantum Mechanics/Molecular Mechanics Investigation of (salen)Mn for use in Metal−Organic Frameworks

Oxford, Gloria A. E., Snurr, Randall Q., Broadbelt, Linda J.

Journal:

Industrial & Engineering Chemistry Research

Year:

2010

Language:

english

File:

PDF, 267 KB

english, 2010

6

First-Principles Calculations of Clean, Oxidized, and Reduced β-MnO 2 Surfaces

Oxford, Gloria A. E., Chaka, Anne M.

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 5.54 MB

english, 2011

7

-MnOOH (010) surface: Response to oxygen and water partial pressures and temperature

Oxford, Gloria A. E., Chaka, Anne M.

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 1.50 MB

english, 2011

8

Distance and angular holonomic constraints in molecular simulations

Dubbeldam, David, Oxford, Gloria A. E., Krishna, Rajamani, Broadbelt, Linda J., Snurr, Randall Q.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 547 KB

english, 2010