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51

Computational discovery of biochemical routes to specialty chemicals

Chunhui Li, Christopher S. Henry, Matthew D. Jankowski, Justin A. Ionita, Vassily Hatzimanikatis, Linda J. Broadbelt

Journal:

Chemical Engineering Science

Year:

2004

Language:

english

File:

PDF, 310 KB

english, 2004

52

Transmission probabilities and particle–wall contact for Knudsen diffusion in pores of variable diameter

Simón E. Albo, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Chemical Engineering Science

Year:

2007

Language:

english

File:

PDF, 208 KB

english, 2007

53

Binary mixture pyrolysis of polypropylene and polystyrene: A modeling and experimental study

Todd M. Kruse, Seth E. Levine, Hsi-Wu Wong, Eric Duoss, Andrew H. Lebovitz, John M. Torkelson, Linda J. Broadbelt

Journal:

Journal of Analytical and Applied Pyrolysis

Year:

2005

Language:

english

File:

PDF, 330 KB

english, 2005

54

Detailed mechanistic modeling of polymer degradation: application to polystyrene

Todd M. Kruse, Oh Sang Woo, Linda J. Broadbelt

Journal:

Chemical Engineering Science

Year:

2001

Language:

english

File:

PDF, 319 KB

english, 2001

55

A density-functional study of the interaction of nitrogen with ruthenium clusters

David J. Dooling, Robert J. Nielsen, Linda J. Broadbelt

Journal:

Chemical Engineering Science

Year:

1999

Language:

english

File:

PDF, 350 KB

english, 1999

56

Construction of a mechanistic model of Fischer–Tropsch synthesis on Ni(1 1 1) and Co(0 0 0 1) surfaces

David J. Klinke II, Linda J. Broadbelt

Journal:

Chemical Engineering Science

Year:

1999

Language:

english

File:

PDF, 263 KB

english, 1999

57

Binary mixture pyrolysis of polystyrene and poly(α-methylstyrene)

Oh Sang Woo, Todd M Kruse, Linda J Broadbelt

Journal:

Polymer Degradation and Stability

Year:

2000

Language:

english

File:

PDF, 173 KB

english, 2000

58

Recovery of high-valued products from styrene-based polymers through coprocessing: Experiments and mechanistic modeling

Oh Sang Woo, Linda J. Broadbelt

Journal:

Catalysis Today

Year:

1998

Language:

english

File:

PDF, 497 KB

english, 1998

59

Mechanistic interpretation of base-catalyzed depolymerization of polystyrene

Oh Sang Woo, Nancy Ayala, Linda J Broadbelt

Journal:

Catalysis Today

Year:

2000

Language:

english

File:

PDF, 254 KB

english, 2000

60

Applications of molecular modeling in heterogeneous catalysis research

Linda J. Broadbelt, Randall Q. Snurr

Journal:

Applied Catalysis A: General

Year:

2000

Language:

english

File:

PDF, 406 KB

english, 2000

61

Synthesis and characterization of MCM-41-supported Ba2SiO4 base catalyst

Quanchang Li, Suzanne E Brown, Linda J Broadbelt, Jian-Guo Zheng, N.Q Wu

Journal:

Microporous and Mesoporous Materials

Year:

2003

Language:

english

File:

PDF, 482 KB

english, 2003

62

Structure/Reactivity relationships for high-performance polyamides: Kinetics of the reactions of N,N′-dihexylphthalamides in the presence of added copper iodide and water

Linda J. Broadbelt, Michael T. Klein, Barry D. Dean, Stephen M. Andrews

Journal:

Journal of Polymer Science Part A: Polymer Chemistry

Year:

1995

Language:

english

File:

PDF, 973 KB

english, 1995

63

The 1-D hindered rotor approximation

Jim Pfaendtner, Xinrui Yu, Linda J. Broadbelt

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 680 KB

english, 2007

64

Hydrogenated amorphous silicon nanostructures: novel structure–reactivity relationships for cyclization and ring opening in the gas phase

Andrew J. Adamczyk, Marie-Francoise Reyniers, Guy B. Marin, Linda J. Broadbelt

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 1.83 MB

english, 2011

65

Computational screening of novel thiamine-catalyzed decarboxylation reactions of 2-keto acids

Rajeev S. Assary, Linda J. Broadbelt

Journal:

Bioprocess and Biosystems Engineering

Year:

2011

Language:

english

File:

PDF, 502 KB

english, 2011

66

Brønsted-Evans-Polanyi relationships for C–C bond forming and C–C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory

Rajeev Surendran Assary, Linda J. Broadbelt, Larry A. Curtiss

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 183 KB

english, 2012

67

Automated mechanism generation. Part 1: mechanism development and rate constant estimation for VOC chemistry in the atmosphere

Shumaila S. Khan, Qizhi Zhang, Linda J. Broadbelt

Journal:

Journal of Atmospheric Chemistry

Year:

2009

Language:

english

File:

PDF, 728 KB

english, 2009

68

Automated mechanism generation. Part 2: application to atmospheric chemistry of alkanes and oxygenates

Shumaila S. Khan, Linda J. Broadbelt

Journal:

Journal of Atmospheric Chemistry

Year:

2009

Language:

english

File:

PDF, 2.37 MB

english, 2009

69

The Role of Oxazolidinones inl-Proline-Assisted Aldol-Type Reactions

Ivan A. Konstantinov, Linda J. Broadbelt

Journal:

Topics in Catalysis

Year:

2010

Language:

english

File:

PDF, 440 KB

english, 2010

70

Elucidation of structure–reactivity relationships in hindered phenols via quantum chemistry and transition state theory

Jim Pfaendtner, Linda J. Broadbelt

Journal:

Chemical Engineering Science

Year:

2007

Language:

english

File:

PDF, 224 KB

english, 2007

71

Reaction pathways to dimer in polystyrene pyrolysis: A mechanistic modeling study

Seth E. Levine, Linda J. Broadbelt

Journal:

Polymer Degradation and Stability

Year:

2008

Language:

english

File:

PDF, 563 KB

english, 2008

72

Detailed mechanistic modeling of high-density polyethylene pyrolysis: Low molecular weight product evolution

Seth E. Levine, Linda J. Broadbelt

Journal:

Polymer Degradation and Stability

Year:

2009

Language:

english

File:

PDF, 683 KB

english, 2009

73

Model polymer nanocomposites provide an understanding of confinement effects in real nanocomposites

Rittigstein, Perla, Priestley, Rodney D., Broadbelt, Linda J., Torkelson, John M.

Journal:

Nature Materials

Year:

2007

Language:

english

File:

PDF, 216 KB

english, 2007

74

13C NMR Study of the Acid-Catalyzed Carbonylation of Methyltert-Butyl Ether (MTBE)

Ned C. Haubein, Linda J. Broadbelt, Edmund J. Mozeleski, Richard H. Schlosberg, Raymond A. Cook, Christian P. Mehnert, Dan Fărcaşiu

Journal:

Catalysis Letters

Year:

2002

Language:

english

File:

PDF, 321 KB

english, 2002

75

Mechanistic Modeling of Polymer Degradation: A Comprehensive Study of Polystyrene

Kruse, Todd M., Woo, Oh Sang, Wong, Hsi-Wu, Khan, Shumaila S., Broadbelt, Linda J.

Journal:

Year:

2002

Language:

english

File:

PDF, 547 KB

english, 2002

76

Kinetic Study of 1,5-Hydrogen Transfer Reactions of Methyl Acrylate and Butyl Acrylate Using Quantum Chemistry

Xinrui Yu, Linda J. Broadbelt

Journal:

Macromolecular Theory and Simulations

Year:

2012

Language:

english

File:

PDF, 412 KB

english, 2012

77

A group additivity approach for the prediction of wavelength-dependent absorption cross-sections

Shumaila S. Khan, Linda J. Broadbelt

Journal:

Atmospheric Environment

Year:

2004

Language:

english

File:

PDF, 301 KB

english, 2004

78

The impact of adhesion peptides within hydrogels on the phenotype and signaling of normal and cancerous mammary epithelial cells

Michael S. Weiss, Beatriz Peñalver Bernabé, Ariella Shikanov, Dennis A. Bluver, Michael D. Mui, Seungjin Shin, Linda J. Broadbelt, Lonnie D. Shea

Journal:

Year:

2012

Language:

english

File:

PDF, 1.81 MB

english, 2012

79

Detailed mechanistic modeling of poly(styrene peroxide) pyrolysis using kinetic Monte Carlo simulation

R. Vinu, Seth E. Levine, Lin Wang, Linda J. Broadbelt

Journal:

Chemical Engineering Science

Year:

2012

Language:

english

File:

PDF, 1.32 MB

english, 2012

80

Solvent effects in the epoxidation reaction of 1-hexene with titanium silicalite-1 catalyst

Chen E. Ramachandran, Hongwei Du, Yoo Joong Kim, Mayfair C. Kung, Randall Q. Snurr, Linda J. Broadbelt

Journal:

Journal of Catalysis

Year:

2008

Language:

english

File:

PDF, 419 KB

english, 2008

81

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

82

DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks

Patrick Ryan, Ivan Konstantinov, Randall Q. Snurr, Linda J. Broadbelt

Journal:

Journal of Catalysis

Year:

2012

Language:

english

File:

PDF, 956 KB

english, 2012

83

Microkinetic modeling of cis-cyclooctene oxidation on heterogeneous Mn–tmtacn complexes

Kathryn R. Bjorkman, Nicholas J. Schoenfeldt, Justin M. Notestein, Linda J. Broadbelt

Journal:

Journal of Catalysis

Year:

2012

Language:

english

File:

PDF, 909 KB

english, 2012

84

Computational screening of homochiral metal–organic frameworks for enantioselective adsorption

Xiaoying Bao, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Microporous and Mesoporous Materials

Year:

2012

Language:

english

File:

PDF, 485 KB

english, 2012

85

Effect of local framework heterogeneity on NO adsorption in cobalt–ferrierite

Scott A. McMillan, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Journal of Catalysis

Year:

2003

Language:

english

File:

PDF, 406 KB

english, 2003

86

In silico feasibility of novel biodegradation pathways for 1,2,4-trichlorobenzene

Stacey D Finley, Linda J Broadbelt, Vassily Hatzimanikatis

Journal:

BMC Systems Biology

Year:

2010

Language:

english

File:

PDF, 570 KB

english, 2010

87

Unraveling the Reactions that Unravel Cellulose

Mayes, Heather B., Broadbelt, Linda J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.50 MB

english, 2012

88

Dynamic transcription factor activity profiling in 2D and 3D cell cultures

Abigail D. Bellis, Beatriz Peñalver Bernabé, Michael S. Weiss, Seungjin Shin, Stanley Weng, Linda J. Broadbelt, Lonnie D. Shea

Journal:

Biotechnology and Bioengineering

Year:

2012

Language:

english

File:

PDF, 1.04 MB

english, 2012

89

2-Keto acids to branched-chain alcohols as biofuels: Application of reaction network analysis and high-level quantum chemical methods to understand thermodynamic landscapes

Rajeev S. Assary, Linda J. Broadbelt

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 466 KB

english, 2011

90

A computational study of enantioselective adsorption in a homochiral metal–organic framework

Bao, Xiaoying, Broadbelt, Linda J., Snurr, Randall Q.

Journal:

Molecular Simulation

Year:

2009

Language:

english

File:

PDF, 418 KB

english, 2009

91

A Computational Approach To Design and Evaluate Enzymatic Reaction Pathways: Application to 1-Butanol Production from Pyruvate

Wu, Di, Wang, Qin, Assary, Rajeev S., Broadbelt, Linda J., Krilov, Goran

Journal:

Journal of Chemical Information and Modeling

Year:

2011

Language:

english

File:

PDF, 85 KB

english, 2011

92

A mechanistic model of fast pyrolysis of glucose-based carbohydrates to predict bio-oil composition

Vinu, R., Broadbelt, Linda J.

Journal:

Energy & Environmental Science

Year:

2012

Language:

english

File:

PDF, 2.55 MB

english, 2012

93

Computational screening of metal-organic frameworks for xenon/krypton separation

Patrick Ryan, Omar K. Farha, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Year:

2011

Language:

english

File:

PDF, 506 KB

english, 2011

94

Is 1-hexene epoxidation in TS-1 diffusion limited in different solvents?

Chen E. Ramachandran, Qi Zhao, Arlette Zikanova, Milan Kocirik, Linda J. Broadbelt, Randall Q. Snurr

Journal:

Catalysis Communications

Year:

2006

Language:

english

File:

PDF, 370 KB

english, 2006

95

Genome-Scale Thermodynamic Analysis of Escherichia coli Metabolism

Henry, Christopher S., Jankowski, Matthew D., Broadbelt, Linda J., Hatzimanikatis, Vassily

Journal:

Biophysical Journal

Year:

2006

Language:

english

File:

PDF, 295 KB

english, 2006

96

Thermodynamics-Based Metabolic Flux Analysis

Henry, Christopher S., Broadbelt, Linda J., Hatzimanikatis, Vassily

Journal:

Biophysical Journal

Year:

2007

Language:

english

File:

PDF, 661 KB

english, 2007

97

Group Contribution Method for Thermodynamic Analysis of Complex Metabolic Networks

Jankowski, Matthew D., Henry, Christopher S., Broadbelt, Linda J., Hatzimanikatis, Vassily

Journal:

Biophysical Journal

Year:

2008

Language:

english

File:

PDF, 512 KB

english, 2008

98

Microarray analysis identifies COMP as the most differentially regulated transcript throughout in vitro follicle growth

Skory, Robin M., Bernabé, Beatriz Peñalver, Galdones, Eugene, Broadbelt, Linda J., Shea, Lonnie D., Woodruff, Teresa K.

Journal:

Molecular Reproduction and Development

Year:

2013

Language:

english

File:

PDF, 7.89 MB

english, 2013

99

Thermochemistry of Radicals and Molecules Relevant to Atmospheric Chemistry: Determination of Group Additivity Values using G3//B3LYP Theory

Khan, Shumaila S., Yu, Xinrui, Wade, Jeffrey R., Malmgren, R. Dean, Broadbelt, Linda J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 454 KB

english, 2009

100

Separation of CO 2 from CH 4 Using Mixed-Ligand Metal−Organic Frameworks

Bae, Youn-Sang, Mulfort, Karen L., Frost, Houston, Ryan, Patrick, Punnathanam, Sudeep, Broadbelt, Linda J., Hupp, Joseph T., Snurr, Randall Q.

Journal:

Year:

2008

Language:

english

File:

PDF, 1.45 MB

english, 2008