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Top ten fundamental challenges of biomass pyrolysis for biofuels
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January 2012 |
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Activation of Cellulose via Cooperative Hydroxyl-Catalyzed Transglycosylation of Glycosidic Bonds
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December 2018 |
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A review of some recent studies on mechanisms of pyrolysis of polysaccharides
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January 1994 |
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Molecular-Level Understanding of the Major Fragmentation Mechanisms of Cellulose Fast Pyrolysis: An Experimental Approach Based on Isotopically Labeled Model Compounds
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May 2019 |
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Mechanisms of pyrolysis of polysaccharides: Cellobiitol as a model for cellulose
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A unified formulation of the constant temperature molecular dynamics methods
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Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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Unraveling the Reactions that Unravel Cellulose
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June 2012 |
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Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
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Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction
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Production of first and second generation biofuels: A comprehensive review
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February 2010 |
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Effects of chloride ions in acid-catalyzed biomass dehydration reactions in polar aprotic solvents
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March 2019 |
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Thermal Degradation of Methyl β- d -Glucoside. A Theoretical Study of Plausible Reaction Mechanisms
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September 2009 |
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A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
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October 1999 |
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Millisecond Pulsed Films Unify the Mechanisms of Cellulose Fragmentation
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"Special points for Brillouin-zone integrations"—a reply
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Free energy from constrained molecular dynamics
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Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects
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Constrained reaction coordinate dynamics for systems with constraints
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September 2003 |
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Projector augmented-wave method
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December 1994 |
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Energetics of cellulose and cyclodextrin glycosidic bond cleavage
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January 2017 |
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Enzymatic hydrolysis of biomass from wood
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
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Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds
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February 2018 |
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Thermochemistry and Reaction Barriers for the Formation of Levoglucosenone from Cellobiose
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October 2011 |
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The Role of Sample Dimension and Temperature in Cellulose Pyrolysis
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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
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March 1977 |
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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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Roles of hydroxyls in the noncatalytic and catalyzed formation of levoglucosan from glucose
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A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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December 2000 |
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Renewable fuels and chemicals by thermal processing of biomass
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March 2003 |
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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
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January 1980 |
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On the Yield of Levoglucosan from Cellulose Pyrolysis
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Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
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December 2011 |
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A fast and robust algorithm for Bader decomposition of charge density
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June 2006 |
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Synchrotron X-ray structures of cellulose Iβ and regenerated cellulose II at ambient temperature and 100 K
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September 2005 |
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Blue Moon Sampling, Vectorial Reaction Coordinates, and Unbiased Constrained Dynamics
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September 2005 |
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Pyrolysis kinetics for lignocellulosic biomass-to-oil from molecular modeling
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March 2019 |
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Pyrolysis of Wood/Biomass for Bio-oil: A Critical Review
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May 2006 |
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The mechanism for thermal decomposition of cellulose and its main products
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December 2009 |
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Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
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March 2011 |
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Aqueous Stream Characterization from Biomass Fast Pyrolysis and Catalytic Fast Pyrolysis
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September 2016 |
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Competing reactions limit levoglucosan yield during fast pyrolysis of cellulose
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January 2019 |
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Characterization and Comparison of Fast Pyrolysis Bio-oils from Pinewood, Rapeseed Cake, and Wheat Straw Using 13 C NMR and Comprehensive GC × GC
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Ab initiomolecular dynamics for liquid metals
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Levoglucosan Formation from Crystalline Cellulose: Importance of a Hydrogen Bonding Network in the Reaction
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Generalized Gradient Approximation Made Simple
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The Alpha–Bet(a) of Glucose Pyrolysis: Computational and Experimental Investigations of 5-Hydroxymethylfurfural and Levoglucosan Formation Reveal Implications for Cellulose Pyrolysis
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May 2014 |
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Deconstruction of Lignocellulosic Biomass to Fuels and Chemicals
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July 2011 |
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Ab Initio Dynamics of Cellulose Pyrolysis: Nascent Decomposition Pathways at 327 and 600 °C
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August 2012 |
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
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Concerted Reactions and Mechanism of Glucose Pyrolysis and Implications for Cellulose Kinetics
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November 2012 |
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Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
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December 2000 |
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Canonical dynamics: Equilibrium phase-space distributions
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March 1985 |
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The chain length effect in pyrolysis: bridging the gap between glucose and cellulose
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Revealing pyrolysis chemistry for biofuels production: Conversion of cellulose to furans and small oxygenates
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January 2012 |
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Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
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A mechanistic model of fast pyrolysis of glucose-based carbohydrates to predict bio-oil composition
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January 2012 |