Computational Study of Bond Dissociation Enthalpies for Substituted β-O-4 Lignin Model Compounds

Kinetic Analysis of the Phenyl-Shift Reaction in β-O-4 Lignin Model Compounds: A Computational Study

(2011) Ariana Beste et al.   JOURNAL OF ORGANIC CHEMISTRY

Direct Detection of Products from the Pyrolysis of 2-Phenethyl Phenyl Ether

(2011) Mark W. Jarvis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers

(2011) Heath D. Watts et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Genetic manipulation of lignin reduces recalcitrance and improves ethanol production from switchgrass

(2011) Chunxiang Fu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Complexation of Phenol and Thiophenol by Amine N-Oxides: Isothermal Titration Calorimetry and ab Initio Calculations

(2010) Ruud Cuypers et al.   CHEMPHYSCHEM

Hydrogen Bonding in Phosphine Oxide/Phosphate-Phenol Complexes

(2010) Ruud Cuypers et al.   CHEMPHYSCHEM

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

A computational study of pyrolysis reactions of lignin model compounds

(2010) Thomas Elder   HOLZFORSCHUNG

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

(2010) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

Effect of the Substituent and Hydrogen Bond on the Geometry and Electronic Properties of OH and O−Groups inpara-Substituted Phenol and Phenolate Derivatives

(2010) Halina Szatylowicz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!

(2010) Helge Krieg et al.   MOLECULAR PHYSICS

Thermochemistry of lignin

(2010) Yu. N. Sazanov et al.   RUSSIAN JOURNAL OF APPLIED CHEMISTRY

Detailed kinetic modeling of the thermal degradation of lignins

(2009) T. Faravelli et al.   BIOMASS & BIOENERGY

Approaches and Software Tools for Modeling Lignin Pyrolysis†

(2009) Zhen Hou et al.   ENERGY & FUELS

Radical chain reactions in pyrolytic cleavage of the ether linkages of lignin model dimers and a trimer

(2009) Toshihiro Watanabe et al.   HOLZFORSCHUNG

Proton affinity and enthalpy of formation of formaldehyde

(2009) Gábor Czakó et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

(2009) Laszlo Fusti Molnar et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers

(2009) Ariana Beste et al.   JOURNAL OF ORGANIC CHEMISTRY

Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules

(2009) Xiao He et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Hierarchy of Homodesmotic Reactions for Thermochemistry

(2009) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phenols from Lignin

(2008) M. Kleinert et al.   CHEMICAL ENGINEERING & TECHNOLOGY

Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

(2008) Michal Pitoňák et al.   CHEMPHYSCHEM

Modeling of Lignin Thermolysis

(2008) M. T. Klein et al.   ENERGY & FUELS

Anchoring the Absolute Proton Affinity Scale

(2008) Gábor Czakó et al.   Journal of Chemical Theory and Computation

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Computational Prediction of α/β Selectivities in the Pyrolysis of Oxygen-Substituted Phenethyl Phenyl Ethers

(2008) Ariana Beste et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Different pyrolytic cleavage mechanisms of β-ether bond depending on the side-chain structure of lignin dimers

(2007) Haruo Kawamoto et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Ab initio study of hydrogen abstraction reactions on toluene and tetralin

(2007) Ariana Beste et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM