Thermal stability of phenolic resin: new insights based on bond dissociation energy and reactivity of functional groups

Behavior investigation of phenolic hydroxyl groups during the pyrolysis of cured phenolic resin via molecular dynamics simulation

(2016) Yuhu Zhong et al.   POLYMER DEGRADATION AND STABILITY

Exploring the role of a single water molecule in the tropospheric reaction of glycolaldehyde with an OH radical: a mechanistic and kinetics study

(2016) Ramanpreet Kaur et al.   RSC Advances

The thermal stability and pyrolysis mechanism of boron-containing phenolic resins: The effect of phenyl borates on the char formation

(2015) Shujuan Wang et al.   APPLIED SURFACE SCIENCE

Physical and morphological properties of nanoclay in low molecular weight phenol formaldehyde resin by ultrasonication

(2015) F.L. Nabil et al.   INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES

Experimental and theoretical studies on aqueous-phase reactivity of hydroxyl radicals with multiple carboxylated and hydroxylated benzene compounds

(2015) Daisuke Minakata et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Failure of single phenolic chains and cross-links: Energetics, mechanisms, and alternative linker design

(2015) Charles W. Bauschlicher et al.   POLYMER

Influence of borate structure on the thermal stability of boron-containing phenolic resins: A DFT study

(2015) Cheng Bian et al.   POLYMER DEGRADATION AND STABILITY

Effect of chemical structure and cross-link density on the heat resistance of phenolic resin

(2015) Yong Wang et al.   POLYMER DEGRADATION AND STABILITY

Multi-path variational transition state theory for chiral molecules: the site-dependent kinetics for abstraction of hydrogen from 2-butanol by hydroperoxyl radical, analysis of hydrogen bonding in the transition state, and dramatic temperature dependence of the activation energy

(2015) Junwei Lucas Bao et al.   Chemical Science

Zwitterionic carbene adducts and their carbene isomers

(2015) Z. Kelemen et al.   RSC Advances

Quantum chemical and experimental insights for the ionic liquid facilitated thermal dehydrogenation of ethylene diamine bisborane

(2015) Basudhrity Banerjee et al.   RSC Advances

Theoretical study on the radical reaction mechanism in the cross-linking process of polyethylene

(2015) Hui Zhang et al.   RSC Advances

Effects of carbon nanotubes and carbon fiber reinforcements on thermal conductivity and ablation properties of carbon/phenolic composites

(2014) Joung-Man Park et al.   COMPOSITES PART B-ENGINEERING

Understanding the stability, bonding nature and chemical reactivity of 3d-substituted heterofullerenes C58TM (TM = Sc–Zn) from DFT studies

(2014) Jiguang Du et al.   RSC Advances

Enhanced thermal resistance of phenolic resin composites at low loading of graphene oxide

(2013) Jingjing Si et al.   COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING

Effect of temperature on strength and stiffness properties of near-surface mounted FRP reinforcement

(2013) Baolin Yu et al.   COMPOSITES PART B-ENGINEERING

Novel silicon-modified phenolic novolacs and their biofiber-reinforced composites: Preparation, characterization and performance

(2013) Cheng Li et al.   COMPOSITES SCIENCE AND TECHNOLOGY

Energetic study of benzothiazole and two methylbenzothiazole derivatives: Calorimetric and computational approaches

(2013) Ana L.R. Silva et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state

(2013) Se Wang et al.   JOURNAL OF MOLECULAR MODELING

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths

(2013) Charles W. Bauschlicher et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations

(2013) Tingting Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

(2013) Tian Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Chemical Simulation of Phenol-Formaldehyde Resin Carbonization in the Presence of Phosphoric Acid: Computational Evidence of Michaelis–Arbuzov-Type Reaction

(2013) Volodymyr D. Khavryuchenko et al.   Journal of Physical Chemistry C

High char yield of aryl boron-containing phenolic resins: The effect of phenylboronic acid on the thermal stability and carbonization of phenolic resins

(2013) Shujuan Wang et al.   POLYMER DEGRADATION AND STABILITY

New insights into high-ortho phenolic novolac: Elucidating dependence between molecular structure, curing kinetics and thermal stability

(2013) Cheng Li et al.   THERMOCHIMICA ACTA

Computational study of bond dissociation enthalpies for lignin model compounds: β-5 Arylcoumaran

(2012) Jarod M. Younker et al.   CHEMICAL PHYSICS LETTERS

The quinones of bicyclo[3.1.0]hexatriene: A computational study of their chemistry and thermochemistry

(2012) Aimé Kayembe et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Theoretical study on the mechanism and kinetics of addition of hydroxyl radicals to fluorobenzene

(2012) Goran Kovacevic et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The effect of titanium incorporation on the thermal stability of phenol-formaldehyde resin and its carbonization microstructure

(2012) Yan Zhang et al.   POLYMER DEGRADATION AND STABILITY

Phenolic resins—100years of progress and their future

(2012) Kazuhisa Hirano et al.   REACTIVE & FUNCTIONAL POLYMERS

On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules

(2011) Stefan Grimme et al.   CHEMPHYSCHEM

Oxidation of bisphenol F (BPF) by manganese dioxide

(2011) Zhijiang Lu et al.   ENVIRONMENTAL POLLUTION

Experimental and computational study on the molecular energetics of benzyloxyphenol isomers

(2011) Manuel A.V. Ribeiro da Silva et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular modeling of crosslinked epoxy polymers: The effect of crosslink density on thermomechanical properties

(2011) Ananyo Bandyopadhyay et al.   POLYMER

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

Structure and curing mechanism of high-ortho and random novolac resins as studied by NMR

(2010) Masahiro Nomoto et al.   JOURNAL OF MOLECULAR STRUCTURE

Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field

(2009) De-en Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conformational Isomerization and Collisional Cooling Dynamics of Bis(2-hydroxyphenyl)methane

(2009) Nathan R. Pillsbury et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

High-performance polymer alloys of polybenzoxazine and bismaleimide

(2008) Tsutomu Takeichi et al.   POLYMER

A novel thermal degradation mechanism of phenol–formaldehyde type resins

(2008) Yangfei Chen et al.   THERMOCHIMICA ACTA