Linda Broadbelt

Q: What Schools Are Affiliated With Linda Broadbelt

Linda Broadbelt is affiliated with the following schools: Ghent University, University of Delaware, Northwestern University , Northwestern University, University of Limerick

Linda Broadbelt's AcademicInfluence.com Rankings

Linda Broadbelt

Chemistry

#3212

World Rank

#4211

Historical Rank

Chemical Engineering

#431

World Rank

#447

Historical Rank

chemistry Degrees

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Chemistry

Linda Broadbelt's Degrees

PhD Chemical Engineering University of Delaware

Why Is Linda Broadbelt Influential?

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According to Wikipedia, Linda Jean Broadbelt is an American chemical engineer who is the Sarah Rebecca Roland Professor and associate dean for research of the McCormick School of Engineering and Applied Science at Northwestern University. Her research considers kinetics modeling, polymerization and catalysis.

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Linda Broadbelt's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

A genome-scale metabolic reconstruction for Escherichia coli K-12 MG1655 that accounts for 1260 ORFs and thermodynamic information (2007) (1452)
Structural Relaxation of Polymer Glasses at Surfaces, Interfaces, and In Between (2005) (602)
Model polymer nanocomposites provide an understanding of confinement effects in real nanocomposites. (2007) (572)
Thermodynamics-based metabolic flux analysis. (2007) (558)
Separation of CO2 from CH4 using mixed-ligand metal-organic frameworks. (2008) (515)
Group contribution method for thermodynamic analysis of complex metabolic networks. (2008) (382)
Exploring the diversity of complex metabolic networks (2005) (328)
A mechanistic model of fast pyrolysis of glucose-based carbohydrates to predict bio-oil composition (2012) (286)
A critical review on hemicellulose pyrolysis (2017) (229)
Computer Generated Pyrolysis Modeling: On-the-Fly Generation of Species, Reactions, and Rates (1994) (225)
Genome-scale thermodynamic analysis of Escherichia coli metabolism. (2006) (220)
Rate-Based Construction of Kinetic Models for Complex Systems (1997) (178)
Unraveling the reactions that unravel cellulose. (2012) (176)
MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics (2015) (162)
Discovery and analysis of novel metabolic pathways for the biosynthesis of industrial chemicals: 3‐hydroxypropanoate (2010) (157)
Experimental and Mechanistic Modeling of Fast Pyrolysis of Neat Glucose-Based Carbohydrates. 1. Experiments and Development of a Detailed Mechanistic Model (2014) (153)
The 1-D hindered rotor approximation (2007) (148)
Computational screening of metal-organic frameworks for xenon/krypton separation (2011) (132)
Critical Review of the Global Chemical Kinetics of Cellulose Thermal Decomposition (2015) (126)
How sugars pucker: electronic structure calculations map the kinetic landscape of five biologically paramount monosaccharides and their implications for enzymatic catalysis. (2014) (117)
Mechanistic modeling of polymer pyrolysis: Polypropylene (2003) (108)
Unraveling reaction pathways and specifying reaction kinetics for complex systems. (2012) (107)
A mechanistic model of fast pyrolysis of hemicellulose (2018) (104)
The Alpha–Bet(a) of Glucose Pyrolysis: Computational and Experimental Investigations of 5-Hydroxymethylfurfural and Levoglucosan Formation Reveal Implications for Cellulose Pyrolysis (2014) (102)
Detailed mechanistic modeling of high-density polyethylene pyrolysis: Low molecular weight product evolution (2009) (102)
Mechanistic Modeling of Polymer Degradation: A Comprehensive Study of Polystyrene (2002) (99)
Physical Aging of Ultrathin Polymer Films above and below the Bulk Glass Transition Temperature: Effects of Attractive vs Neutral Polymer−Substrate Interactions Measured by Fluorescence (2005) (98)
Effects of Nanoscale Confinement and Interfaces on the Glass Transition Temperatures of a Series of Poly(n-methacrylate) Films (2007) (97)
In silico feasibility of novel biodegradation pathways for 1,2,4-trichlorobenzene (2010) (94)
Applications of molecular modeling in heterogeneous catalysis research (2000) (94)
Detailed mechanistic modeling of polymer degradation : application to polystyrene (2001) (90)
Metabolic networks: enzyme function and metabolite structure. (2004) (89)
Computational framework for predictive biodegradation (2009) (89)
Lexicography of kinetic modeling of complex reaction networks (2005) (86)
Computer generated reaction modelling: Decomposition and encoding algorithms for determining species uniqueness (1996) (85)
Glass transition and alpha -relaxation dynamics of thin films of labeled polystyrene. (2007) (84)
Evidence for the molecular-scale origin of the suppression of physical ageing in confined polymer: fluorescence and dielectric spectroscopy studies of polymer–silica nanocomposites (2007) (84)
Explicit Sequence of Styrene/Methyl Methacrylate Gradient Copolymers Synthesized by Forced Gradient Copolymerization with Nitroxide-Mediated Controlled Radical Polymerization (2009) (82)
Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite (2006) (81)
Computational discovery of biochemical routes to specialty chemicals (2004) (80)
Experimental and Mechanistic Modeling of Fast Pyrolysis of Neat Glucose-Based Carbohydrates. 2. Validation and Evaluation of the Mechanistic Model (2014) (79)
Is catenation beneficial for hydrogen storage in metal-organic frameworks? (2008) (69)
Mechanistic Understanding of Thermochemical Conversion of Polymers and Lignocellulosic Biomass (2016) (65)
Tertiary Resource Recovery from Waste Polymers via Pyrolysis: Neat and Binary Mixture Reactions of Polypropylene and Polystyrene (2001) (64)
Theoretical considerations and computational analysis of the complexity in polyketide synthesis pathways. (2005) (63)
Ab initio study of acrylate polymerization reactions: methyl methacrylate and methyl acrylate propagation. (2008) (60)
Mechanistic interpretation of base-catalyzed depolymerization of polystyrene (2000) (60)
Kinetic and mechanistic studies of proline-mediated direct intermolecular aldol reactions. (2009) (60)
Computer generated reaction networks: on-the-fly calculation of species properties using computational quantum chemistry (1994) (58)
A Theoretical Study of Carbon Chemisorption on Ni(111) and Co(0001) Surfaces (1998) (58)
The Alpha–Bet(a) of Salty Glucose Pyrolysis: Computational Investigations Reveal Carbohydrate Pyrolysis Catalytic Action by Sodium Ions (2015) (56)
Computer Generation of Reaction Mechanisms Using Quantitative Rate Information: Application to Long-Chain Hydrocarbon Pyrolysis (2000) (55)
Fast pyrolysis of glucose‐based carbohydrates with added NaCl part 1: Experiments and development of a mechanistic model (2016) (54)
The impact of adhesion peptides within hydrogels on the phenotype and signaling of normal and cancerous mammary epithelial cells. (2012) (53)
Mechanistic Modeling of Lubricant Degradation. 1. Structure−Reactivity Relationships for Free-Radical Oxidation (2008) (52)
Termination of Computer-Generated Reaction Mechanisms: Species Rank-Based Convergence Criterion (1995) (52)
Sodium ion interactions with aqueous glucose: insights from quantum mechanics, molecular dynamics, and experiment. (2013) (50)
A theoretical study of hydrogen chemisorption on Ni(111) and Co(0001) surfaces (1999) (50)
Mechanistic Modeling of Lubricant Degradation. 2. The Autoxidation of Decane and Octane (2008) (49)
Multiscale modeling of transport and residence times in nanostructured membranes (2006) (47)
Thermodynamic analysis of biodegradation pathways (2009) (47)
Efficient searching and annotation of metabolic networks using chemical similarity (2015) (46)
Regression formulas for density functional theory calculated 1H and 13C NMR chemical shifts in toluene-d8. (2011) (46)
Construction of a mechanistic model of Fischer–Tropsch synthesis on Ni(1 1 1) and Co(0 0 0 1) surfaces (1999) (45)
Tracking Explicit Chain Sequence in Kinetic Monte Carlo Simulations (2011) (44)
Coupled Structural and Kinetic Model of Lignin Fast Pyrolysis (2018) (44)
Thermochemistry of Silicon−Hydrogen Compounds Generalized from Quantum Chemical Calculations (2004) (43)
A Computational Approach To Design and Evaluate Enzymatic Reaction Pathways: Application to 1-Butanol Production from Pyruvate (2011) (42)
Kinetics of Segment Formation in Nitroxide-Mediated Controlled Radical Polymerization: Comparison with Classic Theory (2010) (41)
Fast pyrolysis of glucose‐based carbohydrates with added NaCl part 2: Validation and evaluation of the mechanistic model (2016) (41)
Acidolysis of α-O-4 Aryl-Ether Bonds in Lignin Model Compounds: A Modeling and Experimental Study (2015) (41)
Reaction pathways to dimer in polystyrene pyrolysis: A mechanistic modeling study (2008) (40)
Factors Affecting the Formation of the Monomer Sequence along Styrene/Methyl Methacrylate Gradient Copolymer Chains (2009) (40)
Quantum chemical investigation of low-temperature intramolecular hydrogen transfer reactions of hydrocarbons. (2006) (40)
Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks (2011) (38)
Mechanism reduction during computer generation of compact reaction models (1997) (38)
Kinetic Study of the Copolymerization of Methyl Methacrylate and Methyl Acrylate Using Quantum Chemistry (2008) (38)
Binary mixture pyrolysis of polypropylene and polystyrene: A modeling and experimental study (2005) (37)
Automated Transformation of Lignin Topologies into Atomic Structures with LigninBuilder (2018) (36)
Detailed Kinetic Modeling of Silicon Nanoparticle Formation Chemistry via Automated Mechanism Generation (2004) (35)
Metabolic kinetic modeling provides insight into complex biological questions, but hurdles remain. (2019) (34)
Hybrid Quantum Mechanics/Molecular Mechanics Investigation of (salen)Mn for use in Metal−Organic Frameworks (2010) (34)
BioMOL: a computer-assisted biological modeling tool for complex chemical mixtures and biological processes at the molecular level. (2002) (34)
Enhanced catalytic decomposition of a phosphate triester by modularly accessible bimetallic porphyrin dyads and dimers. (2012) (33)
Computational Generation of Lignin Libraries from Diverse Biomass Sources (2017) (33)
Role of neighboring domains in determining the magnitude and direction of Tg-confinement effects in binary, immiscible polymer systems (2015) (33)
Exploring 1,2-hydrogen shift in silicon nanoparticles: reaction kinetics from quantum chemical calculations and derivation of transition state group additivity database. (2009) (33)
A Review on Lignin Liquefaction: Advanced Characterization of Structure and Microkinetic Modeling (2020) (33)
Characterizing and predicting carboxylic acid reductase activity for diversifying bioaldehyde production (2016) (33)
Bayesian inference of metabolic kinetics from genome-scale multiomics data (2018) (33)
Acceleration of Kinetic Monte Carlo Method for the Simulation of Free Radical Copolymerization through Scaling (2015) (32)
Model‐Based Design for Preparing Styrene/Methyl Methacrylate Structural Gradient Copolymers (2011) (32)
A Stochastic Method to Generate Libraries of Structural Representations of Lignin (2016) (32)
A computational study of enantioselective adsorption in a homochiral metal–organic framework (2009) (31)
A multiscale scheme for modeling catalytic flow reactors (2006) (31)
Molecular Modeling in Heavy Hydrocarbon Conversions (2020) (31)
Separation of CO 2 from CH 4 Using Mixed-Ligand Metal-Organic Frameworks (2008) (30)
Progress in Modeling of Biomass Fast Pyrolysis: A Review (2020) (30)
Solvent effects in the epoxidation reaction of 1-hexene with titanium silicalite-1 catalyst (2008) (30)
Computational screening of homochiral metal–organic frameworks for enantioselective adsorption (2012) (30)
Dynamic, Large-Scale Profiling of Transcription Factor Activity from Live Cells in 3D Culture (2010) (29)
Kinetic correlations for H2 addition and elimination reaction mechanisms during silicon hydride pyrolysis. (2010) (29)
Discerning complex reaction networks using automated generators (2019) (28)
Kinetics of substituted silylene addition and elimination in silicon nanocluster growth captured by group additivity. (2010) (28)
Generic Monte Carlo Tool for Kinetic Modeling (2001) (28)
Kinetic Study of 1,5‐Hydrogen Transfer Reactions of Methyl Acrylate and Butyl Acrylate Using Quantum Chemistry (2012) (28)
Thermochemistry of radicals and molecules relevant to atmospheric chemistry: determination of group additivity values using G3//B3LYP theory. (2009) (27)
Elucidation of consistent enantioselectivity for a homologous series of chiral compounds in homochiral metal-organic frameworks. (2010) (26)
Recovery of high-valued products from styrene-based polymers through coprocessing: Experiments and mechanistic modeling (1998) (25)
Design principles for intrinsically circular polymers with tunable properties (2021) (24)
Dynamic transcription factor activity profiling in 2D and 3D cell cultures (2013) (24)
Modeling the Evolution of the Full Polystyrene Molecular Weight Distribution during Polystyrene Pyrolysis (2003) (24)
Synthesis and characterization of MCM-41-supported Ba2SiO4 base catalyst (2003) (23)
Detailed mechanistic modeling of poly(styrene peroxide) pyrolysis using kinetic Monte Carlo simulation (2012) (23)
DFT investigation of hydroperoxide decomposition over copper and cobalt sites within metal-organic frameworks (2012) (22)
A DFT study of adsorption of intermediates in the NOx reduction pathway over BaNaY zeolites (2008) (22)
Kinetic ensemble model of gas fermenting Clostridium autoethanogenum for improved ethanol production (2019) (22)
Microkinetic Model of Propylene Oligomerization on Brønsted Acidic Zeolites at Low Conversion (2019) (22)
Insight into Polyethylene and Polypropylene Pyrolysis: Global and Mechanistic Models (2021) (22)
Hydrogenated amorphous silicon nanostructures: novel structure–reactivity relationships for cyclization and ring opening in the gas phase (2011) (21)
A density-functional study of the interaction of nitrogen with ruthenium clusters (1999) (21)
Thermochemical property estimation of hydrogenated silicon clusters. (2011) (21)
Cellular arrays for large‐scale analysis of transcription factor activity (2011) (21)
Dynamic transcription factor activity networks in response to independently altered mechanical and adhesive microenvironmental cues. (2016) (21)
On the modeling of number and weight average molecular weight of polymers (2017) (21)
Collective effects of multiple chiral selectors on enantioselective adsorption. (2009) (21)
Who's on base? Revealing the catalytic mechanism of inverting family 6 glycoside hydrolases† †Electronic supplementary information (ESI) available: Detailed computational procedures including the list of collective variables screened by likelihood maximization; additional results from TrCel6A D175A (2016) (21)
Acceleration Strategies to Enhance Metabolic Ensemble Modeling Performance. (2017) (20)
Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion (2014) (20)
Effect of Pressure on Pyrolysis of Milled Wood Lignin and Acid-Washed Hybrid Poplar Wood (2017) (19)
Microarray analysis identifies COMP as the most differentially regulated transcript throughout in vitro follicle growth (2013) (19)
Analysis of the maximum theoretical yield for the synthesis of erythromycin precursors in Escherichia coli (2006) (19)
Microkinetic Models of Catalytic Reactions on Nonuniform Surfaces: Application to Model and Real Systems† (1999) (19)
Is 1-hexene epoxidation in TS-1 diffusion limited in different solvents? (2006) (19)
Comparison of Biodiesel Performance Based on HCCI Engine Simulation Using Detailed Mechanism with On-the-fly Reduction (2012) (19)
A theoretical study of methylidyne chemisorption on Ni(111) and Co(0001) surfaces (1999) (18)
Insights into the complexity of chiral recognition by a three-point model (2013) (18)
Estimation of free radical polymerization rate coefficients using computational chemistry (2006) (18)
Distance and angular holonomic constraints in molecular simulations. (2010) (18)
Computational Framework for the Identification of Bioprivileged Molecules (2018) (17)
Microkinetic modeling of CO2 hydrolysis over Zn-(1,4,7,10-tetraazacyclododecane) catalyst based on first principles: Revelation of rate-determining step (2014) (16)
Automated mechanism generation. Part 1: mechanism development and rate constant estimation for VOC chemistry in the atmosphere (2009) (16)
Computational tools for guided discovery and engineering of metabolic pathways. (2013) (16)
QM/MM Study of the Effect of Local Environment on Dissociative Adsorption in BaY Zeolites (2009) (16)
Effect of local framework heterogeneity on NO adsorption in cobalt-ferrierite (2003) (16)
Mechanism of Regioselective Ring-Opening Reactions of 1,2-Epoxyoctane Catalyzed by Tris(pentafluorophenyl)borane: A Combined Experimental, Density Functional Theory, and Microkinetic Study (2018) (16)
Elucidation of structure-reactivity relationships in hindered phenols via quantum chemistry and transition state theory (2007) (16)
Thermal stability and degradation of aromatic polyamides. 1. Pyrolysis and hydrolysis pathways, kinetics and mechanisms of N-phenylbenzamide (1994) (16)
Quantum chemical determination of stable intermediates for alkene epoxidation with Mn-porphyrin catalysts (2008) (15)
Assessment of a Cost-Effective Approach to the Calculation of Kinetic and Thermodynamic Properties of Methyl Methacrylate Homopolymerization: A Comprehensive Theoretical Study. (2014) (15)
The role of multifunctional kinetics during early-stage silicon hydride pyrolysis: reactivity of Si2H2 isomers with SiH4 and Si2H6. (2011) (15)
Exploring De Novo metabolic pathways from pyruvate to propionic acid (2016) (15)
Thermal stability and degradation of aromatic polyamides. Part 2. Structure-reactivity relationships in the pyrolysis and hydrolysis of benzamides (1994) (15)
Microkinetic modeling of the autoxidative curing of an alkyd and oil-based paint model system (2015) (15)
Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling (2017) (15)
Ethylene oligomerization on nickel catalysts on a solid acid support: From New mechanistic insights to tunable bifunctionality (2021) (15)
Binary mixture pyrolysis of polystyrene and poly(α-methylstyrene) (2000) (14)
A Robust Strategy for Sustainable Organic Chemicals Utilizing Bioprivileged Molecules. (2019) (14)
Evaluating enzymatic synthesis of small molecule drugs. (2016) (14)
Review of the kinetics and simulations of linseed oil autoxidation (2021) (14)
Application and comparison of derivative-free optimization algorithms to control and optimize free radical polymerization simulated using the kinetic Monte Carlo method (2018) (14)
Dynamic transcription factor activity and networks during ErbB2 breast oncogenesis and targeted therapy. (2014) (13)
Microkinetic analysis of the epoxidation of styrene catalyzed by (porphyrin)Mn encapsulated in molecular squares (2009) (13)
Density Functional Theory Investigation of Cobalt Siting in Ferrierite (2002) (13)
Insights into the Relationship of Catalytic Activity and Structure: A Comparison Study of Three Carbonic Anhydrase Mimics (2014) (13)
Stochastic modelling of gradient copolymer chemical composition distribution and sequence length distribution (2010) (12)
Binary Interactions between Tetradecane and 4-(1-Naphthylmethyl)bibenzyl during Low- and High-Pressure Pyrolysis (1999) (12)
Computational screening of novel thiamine-catalyzed decarboxylation reactions of 2-keto acids (2011) (11)
Epoxidation of the Commercially Relevant Divinylbenzene with [tetrakis-(Pentafluorophenyl)porphyrinato]iron(III) Chloride and Its Derivatives (2015) (11)
Enhancing the Regioselectivity of B(C6F5)3-Catalyzed Epoxide Alcoholysis Reactions Using Hydrogen-Bond Acceptors (2019) (11)
Group Additivity Determination for Enthalpies of Formation of Carbenium Ions (2014) (11)
Corrigendum: A Critical Review on Hemicellulose Pyrolysis (2017) (11)
Interaction of divalent metal cations with ferrierite: insights from density functional theory (2004) (11)
Microkinetic modeling of cis-cyclooctene oxidation on heterogeneous Mn–tmtacn complexes (2012) (10)
Dynamic genome-scale cell-specific metabolic models reveal novel inter-cellular and intra-cellular metabolic communications during ovarian follicle development (2019) (10)
Binary Interactions between High-Density Polyethylene and 4-(1-Naphthylmethyl)bibenzyl during Low-Pressure Pyrolysis (2000) (10)
Microkinetic models and dynamic Monte Carlo simulations of nonuniform catalytic systems (2001) (10)
Necessary levels of detail in microkinetic models of catalytic reactions on nonuniform surfaces (1996) (10)
Selective production of glycolaldehyde via hydrothermal pyrolysis of glucose: Experiments and microkinetic modeling (2020) (9)
110th Anniversary: Microkinetic Modeling of the Vapor Phase Upgrading of Biomass-Derived Oxygenates (2019) (9)
Automated mechanism generation. Part 2: application to atmospheric chemistry of alkanes and oxygenates (2009) (8)
Product Value Modeling for a Natural Gas Liquid to Liquid Transportation Fuel Process (2020) (8)
Microkinetic Modeling of Homogeneous and Gold Nanoparticle-Catalyzed Oxidation of Cyclooctene (2018) (8)
Strong Influence of the Nucleophile on the Rate and Selectivity of 1,2-Epoxyoctane Ring Opening Catalyzed by Tris(pentafluorophenyl)borane, B(C6F5)3 (2019) (8)
Origin and Characteristics of Preferential Adsorption on Different Sites in Cobalt-Exchanged Ferrierite (2003) (7)
Low conversion 4-acetoxystyrene free-radical polymerization kinetics determined by pulsed-laser and thermal polymerization (2006) (7)
Thermal degradation of aliphatic–aromatic polyamides: Kinetics of N,N′-Dihexylisophthalamide neat and in presence of copper lodide (1995) (7)
Rate-Determining Step in the NOx Reduction Mechanism on BaY Zeolites and the Importance of Long-Range Lattice Effects (2012) (7)
Examination of Mechanisms for Formation of Volatile Aldehydes from Oxidation of Oil-Based Systems (2018) (7)
Ligands, Receptors, and Transcription Factors that Mediate Inter-Cellular and Intra-Cellular Communication during Ovarian Follicle Development (2020) (7)
Many-Body Optimization Using an Ab Initio Monte Carlo Method (2003) (7)
Reaction Pathway Analysis: Global Molecular and Mechanistic Perspectives (1993) (7)
Group Additivity Determination for Oxygenates, Oxonium Ions, and Oxygen-Containing Carbenium Ions (2017) (6)
Transmission probabilities and particle-wall contact for Knudsen diffusion in pores of variable diameter (2007) (6)
Noncontact catalysis: Initiation of selective ethylbenzene oxidation by Au cluster-facilitated cyclooctene epoxidation (2020) (6)
Toward understanding the activity of cobalt carbonic anhydrase: A comparative study of zinc- and cobalt-cyclen (2015) (6)
Catalytic resource recovery from waste polymers (1999) (6)
Theoretical Study of Epoxidation Reactions Relevant to Hydrocarbon Oxidation (2017) (6)
4-Acetoxystyrene nitroxide-mediated controlled radical polymerization: Comparison with styrene (2010) (6)
Ligands, receptors and transcription factors that mediate inter-cellular and intra-cellular communication during ovarian follicle development (2019) (5)
Quantum Chemical Investigation of the Koch Carbonylation of Methyl tert-Butyl Ether (MTBE) (2004) (5)
Synthesis and characterization of MCM-41-supported Ba 2 SiO 4 base catalyst (2003) (5)
Curating a comprehensive set of enzymatic reaction rules for efficient novel biosynthetic pathway design. (2021) (5)
The Role of Oxazolidinones in l-Proline-Assisted Aldol-Type Reactions (2010) (4)
Reaction free energies in organic solvents: comparing different quantum mechanical methods (2010) (4)
Contra-thermodynamic behavior in intermolecular hydrogen transfer of alkylperoxy radicals. (2007) (4)
A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1‐Ethylcyclopentyl methacrylate and Methyl methacrylate (2016) (4)
2-Keto acids to branched-chain alcohols as biofuels: Application of reaction network analysis and high-level quantum chemical methods to understand thermodynamic landscapes (2011) (4)
Chemical modeling analysis of poly(aryl ether sulfone) thermal stability through computer-generated reaction mechanisms (1995) (4)
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 (2011) (4)
Mechanistic Modelling of Polymer Pyrolysis Using Monte Carlo Methods (1993) (4)
Identification of Known and Novel Monomers for Poly(hydroxyurethanes) from Biobased Materials (2021) (4)
Why Wasn't My Manuscript Sent Out for Review? (2017) (4)
DFT study of deNO(x) reactions in the gas phase: mimicking the reaction mechanism over BaNaY zeolites. (2009) (4)
A group additivity approach for the prediction of wavelength-dependent absorption cross-sections (2004) (4)
Spiking of Hydrocarbon Fuels with Silanes-based Combustion Enhancers (2010) (4)
Catalyst Screening through Quantum Chemical Calculations and Microkinetic Modeling: Hydrolysis of Carbon Dioxide (2017) (3)
A comparison between functional frequency and metabolic flows framed by biogeochemical cycles in metagenomes: The case of "El Coquito" hot spring located at Colombia's national Nevados park (2015) (3)
Ab Initio Stochastic Optimization of Conformational and Many-Body Degrees of Freedom (2003) (3)
Mechanistic modeling of lubricant degradation: The autoxidation of alkanes (2008) (3)
Improving and Stabilizing Fluorinated Aryl Borane Catalysts for Epoxide Ring-Opening (2022) (3)
Effect of Nickel Active Site Density on the Deactivation of Ni-Beta Zeolite Catalysts during Ethene Dimerization (2021) (3)
Encoding of Polycyclic Si-Containing Molecules for Determining Species Uniqueness in Automated Mechanism Generation. (2003) (3)
Propene oligomerization on Beta zeolites: Development of a microkinetic model and experimental validation (2021) (3)
Effects of Substituents on the SN2 Free Energy of Activation for α-O-4 Lignin Model Compounds (2017) (3)
Investigation of the structure sensitivity of nitrogen adsorption on single crystal ruthenium clusters using density functional theory (1997) (3)
Reactive Flow Simulation Based on the Integration of Automated Mechanism Generation and On-the-Fly Reduction (2014) (3)
Quantifying Effects of Active Site Proximity on Rates of Methanol Dehydration to Dimethyl Ether over Chabazite Zeolites through Microkinetic Modeling (2021) (3)
Encoding of Polycyclic Si-Containing Molecules for Determining Species Uniqueness in Automated Mechanism Generation (2003) (3)
Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space (2021) (3)
Thermal stability of high performance poly(aryl ether sulfones) : structure/reactivity relationships in the pyrolysis of oligomeric model compounds (1994) (3)
MINE 2.0: enhanced biochemical coverage for peak identification in untargeted metabolomics (2022) (3)
Molecule-Based Kinetic Modeling of Naphtha Hydrotreating (2005) (2)
Catalytic Conversion of Alkenes on Acidic Zeolites: Automated Generation of Reaction Mechanisms and Lumping Technique (2022) (2)
Kinetic Modeling of Ethene Oligomerization on Bifunctional Nickel and Acid β Zeolites (2022) (2)
Tertiary resource recovery from waste polymers via pyrolysis: Polypropylene (2000) (2)
Application of computer generation of reaction mechanisms using quantitative rate information to hydrocarbon pyrolysis (1999) (2)
Insights into the Chemistry of the Homogeneous Thermal Oligomerization of Ethylene to Liquid-Fuel-Range Hydrocarbons (2022) (2)
Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step‐Growth Polymerization: Insight into Recycling of Polyurethanes (2021) (2)
Influence of poly(arylether sulfone) molecular weight distribution on measures of global thermal stability (1995) (2)
Structure/Reactivity relationships for high‐performance polyamides: Kinetics of the reactions of N,N′‐dihexylphthalamides in the presence of added copper iodide and water (1995) (2)
Graduate Student Teaching Fellowship Program (2014) (2)
Inside Back Cover: A Critical Review on Hemicellulose Pyrolysis (Energy Technol. 1/2017) (2017) (2)
Discovery of Novel Routes for the Production of Fuels and Chemicals (2009) (2)
Probing Monomer and Dimer Adsorption Trends in the MFI Framework. (2021) (2)
Preparing Future Engineering Faculty: A Professional Development Series (2001) (2)
Transient and steady-state microkinetic models of catalytic reactions on nonuniform surfaces (1997) (1)
Quantum Chemical Analysis of the Reaction Pathway for Styrene Epoxidation Catalyzed by Mn-Porphyrins (2008) (1)
Coprocessing of polymeric waste with coal: Reaction of polyethylene and coal model compounds (1997) (1)
New Perspectives into Cellulose Fast Pyrolysis Kinetics Using a Py-GC × GC-FID/MS System (2022) (1)
Ovarian Expression of Cartilage Oligomeric Matrix Protein as a Potential Biomarker of Antral Follicle Development in the Mouse. (2011) (1)
Post-synthesis modification of a metal-organic framework with silver ions (2009) (1)
Elements of sucessful industry/university research collaborations: reaction engineering case studies (1992) (1)
Reaction pathway analysis of the L-proline catalyzed a-aminoxylation of aldehydes (2008) (1)
A Quantum Mechanical Approach for Accurate Rate Parameters of Free-Radical Polymerization Reactions (2019) (1)
Development and Comparison of Solution Methods for Modeling Reaction and Diffusion in “Molecular-Square” Membranes (2005) (1)
13C NMR Study of the Acid-Catalyzed Carbonylation of Methyl tert-Butyl Ether (MTBE) (2002) (1)
Polyamide Thermal Stability (1996) (1)
Dynamic Kinetic Models Capture Cell-Free Metabolism for Improved Butanol Production (2022) (1)
NIRT: Design of Nanoporous Materials for Enantioselective Single-Site Catalysis (2006) (1)
Mechanistic Modeling of the Partial Oxidation of 1,3-Propanediol: Comparison of Free-Radical and Concerted Mechanisms (2017) (1)
Welcome to Volume 2 Issue 1 of ACS Engineering Au (2022) (1)
Theoretical modeling of zeolite catalysis: Nitrogen oxide catalysis over metal-exchanged zeolites (2005) (1)
Developing ACS Engineering Au as the Broad-Scope Publishing Platform (2022) (1)
Analysis of free energy change and thermodynamic feasibility in a genome scale metabolic model (2005) (1)
Microkinetic modeling of the autoxidative curing of an alkyd and oil-based paint model system (2015) (0)
Predicting ozone formation in the troposphere using mechanistic modeling (2008) (0)
Elucidating Biomass-Derived Pyrolytic Lignin Structures from Demethylation Reactions through Density Functional Theory Calculations (2023) (0)
Quantum Chemical Studies of Free-Radical, Hindered Phenol Stabilizers (2005) (0)
Structure and spectra of cobalt-exchanged ferrierite from computational chemistry (2001) (0)
Dynamics and regulation of Il-12 receptor signaling (2008) (0)
Pickaxe: a Python library for the prediction of novel metabolic reactions (2023) (0)
Epoxidation of styrene with porphyrin catalysts encapsulated in molecular square cavities (2007) (0)
Researchers Are Developing Novel Zeolite-based Materials with 1-d Nanopores for Automotive Applications. Nanoporous Materials (2004) (0)
Matching the Equation Solver to the Kinetic Model Type (2005) (0)
On the glass transition and physical aging in nanoconfined polymers (2005) (0)
ASSURING SUCCESSFUL COLLABORATIONS (1994) (0)
Molecule-Based Kinetic Modeling of Naphtha Reforming (2005) (0)
Automated Kinetic Modeling of Naphtha Pyrolysis (2005) (0)
Effects of porphyrin composition and axial ligand on the kinetics of di-olefin epoxidation catalyzed by Fe-porphyrin complexes: A DFT study (2015) (0)
Designing Reaction Pathways to Novel Chemicals and Materials Using Kinetic Modeling (2011) (0)
Exploring 1,2-Hydrogen shift in silicon nanoparticles with G3//B3LYP: application of transition state group additivity (2009) (0)
Thermal stability of aliphatic-aromatic polyamide model compounds : Structure-reactivity relationships in the catalyzed thermal reaction of benzamides in the presence of copper halides (1997) (0)
Challenges and progresses made on the microkinetic description of lignin liquefaction: Application of group contribution methods (2019) (0)
Predicting Complex Organic Mixture Atmospheric Chemistry Using Computer-Generated Reaction Models (2001) (0)
Confinement and interfacial effects on the alpha relaxation dynamics of thin polymer films (2007) (0)
Design of new lubricant formulations through mechanistic modeling (2005) (0)
Molecular Modeling of Fluid Catalytic Cracking (2005) (0)
Generate rigorous pyrolysis models for olefins production by computer (1997) (0)
Exploring the diversity of metabolism (2005) (0)
A dynamic nonlinear optimization framework for learning data-driven reduced-order microkinetic models (2023) (0)
List of Contributors (2019) (0)
Molecular Structure and Composition Modeling of Complex Feedstocks (2005) (0)
A Microkinetic Model for the Vapor Phase Upgrading of Biomass-Derived Acetic Acid (2017) (0)
Mechanistic modeling of fast pyrolysis of glucose-based carbohydrates in the Presence of NaCI (2015) (0)
Catalytic degradation of polystyrene into styrene with solid base catalysts supported on MCM-41 (2002) (0)
Generation and characterization of novel pathways to degrade xenobiotics (2008) (0)
Investigation of reactive center substituent effects on the primary reaction classes during silicon hydride pyrolysis: novel methodology for Arrhenius parameter estimation (2009) (0)
  TO   FAST   ( SALEN ) MN   LIGAND   SCREENING (2009) (0)
Welcome to Volume 3 of ACS Engineering Au (2023) (0)
Comparision of the distributions of glass transition temperatures in thin and ultrathin films of polystyrene and polymethylmethacrylate (2005) (0)
Design of Nanoporous Molecular Square Catalysts using Multiscale Modeling (2002) (0)
Development of a multiscale scheme for modeling fluid phase concentration variations in two dimensions for catalytic flow reactors (2005) (0)
Designing Catalytic Reaction Pathways Using Kinetic Modeling (2013) (0)
Automated Reaction Network Constructio nof Complex Process Chemistries (2005) (0)
Structural relaxation of nanoconfined glassy polymer systems studied by fluorescence measurements (2005) (0)
Ab initio investigation of cobalt siting in zeolites (2001) (0)
Automated Kinetic Modeling of Gas Oil Hydroprocessing (2005) (0)
Macromol. Theory Simul. 3/2011 (2011) (0)
Mechanistic modeling of fast pyrolysis of cellulose to predict bio-oil composition (2011) (0)
Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling (2008) (0)
Strategies for Constructing Reaction Networks of Lubricant Degradation (2005) (0)
Integration of Detailed Kinetic Modeling Tools and Model Delivery Technology (2005) (0)
Final Technical Report DE-FG02-02ER63457 (2009) (0)
Multiscale for diffusion-controlled selective catalytic oxidation in nanopores (2005) (0)
Flash Cracking Reactor for Waste Plastic Processing (2013) (0)
Comparison of performances for diesel fuels and biodiesel in HCCI engine using detailed mechanism with on-the-fly reduction (2011) (0)
Analysis of metabolic functionality and thermodynamic feasibility of a metagenomic sample from "El Coquito" hot spring (2014) (0)
Distilling the complexity of metabolic chemistry (2008) (0)
Development of a detailed reaction kinetic model for cellulose fast pyrolysis (2011) (0)
METAL-ORGANIC FRAMEWORKS AS OXIDATION CATALYSTS : ARE METALS IN THE FRAMEWORK CATALYTICALLY ACTIVE ? (2009) (0)
Probing Heterodimer and Multiadsorbate Hydrocarbon Adsorption Trends in the MFI Framework (2022) (0)
Kinetic modeling of the Brønsted acid-based ethylene oligomerization on zeolites (2017) (0)
Why nanoconfinement may lead to the development of polymer glasses that do not physically age (2008) (0)
Computational evaluation of factors governing catalytic 2-keto acid decarboxylation (2014) (0)
Kinetic study of the factors affecting the compositional gradient along copolymer chains (2008) (0)
ACCELERATION OF KINETIC MONTE CARLO SIMULATION FOR DESIGNING FREE RADICAL COPOLYMER SEQUENCE (2015) (0)
A computational framework for the discovery of novel biotransformations (2003) (0)
Transition State Group Additivity: a novel scheme to predict reaction barriers from quantum chemical calculations for kinetic model development of silicon hydride nanoparticle formation (2008) (0)
Dynamic genome-scale cell-specific metabolic models reveal novel inter-cellular and intra-cellular metabolic communications during ovarian follicle development (2019) (0)
Solutions Manual for Reaction Kinetics and Reactor Design (2000) (0)
Analysis of the thermodynamic feasibility of a genome scale metabolic model (2005) (0)
Organizing Kinetic Model Parameters (2005) (0)
Probing the Mechanism of NOx Reduction over BaNaY Zeolites : A DFT Study (2006) (0)
Light äikene oligomerization for shale gas upgrading: A microkinetic model (2019) (0)
MECHANISTIC MODEL OF OZONE FORMATION (2004) (0)
A Combined Experimental and Mechanistic Modeling Approach to Study Polymer Pyrolysis (2012) (0)
Advances in Reaction Engineering: Catalysts & Reactor Design II (2013) (0)
Comparison of the Glass Transition Temperature (Tg)-Confinement Effect in Real and Model Polymer Nanocomposites. (2006) (0)
Kinetic modeling of the effect of structural heterogeneities on polymer degradation (2005) (0)
The Distribution of Tgs in Thin and Ultrathin Methacrylate-Based Polymer Films: Percolation of Free Surface and Interface Effects over Tens and Hundreds of Nanometers. (2006) (0)
COAL/POLYMER COPROCESSING WITH EFFICIENT USE OF HYDROGEN (1997) (0)
Selective methane-to-methanol oxidation on bimetallic transition metal surfaces (2011) (0)

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