Revealing the mechanism of nicotine pyrolysis: Insights from DFT calculations

Conjugate acid-base bi-functional polymeric ionic liquids (CAB-PILs) as efficient catalysts for CO2 capture and subsequent glycidol cycloaddition reaction

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A Diode‐Like Dye‐Cu Anisotropic Junction in a Coordination Polymer as a Logic State Ratchet for Intratumor Redox Photomodulation

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Visible-light-driven selective cleavage of C C bonds in lignin model substrates using carbon nitride-supported ruthenium single-atom catalyst

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Mechanistic Investigations of Thermal Decomposition of Perfluoroalkyl Ether Carboxylic Acids and Short-Chain Perfluoroalkyl Carboxylic Acids

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Experimental and Computational Determination of a M–Cl Homolytic Bond Dissociation Free Energy: Mn(III)Cl-Mediated C–H Cleavage and Chlorination

(2023) Ananya Saju et al.   Journal of the American Chemical Society

Study on ZSM-5 catalytic pyrolysis mechanism of cellulose based on the Py-GC/MS and the density functional theory

(2022) Xiaoxue Cheng et al.   COMBUSTION AND FLAME

Calculation of Gas-phase Standard Formation Enthalpy via Ring-Preserved Connectivity-Based Hierarchy and Automatic Bond Separation Reaction Platform

(2022) Jian Liu et al.   FUEL

Mechanism study of tobacco pyrolysis based on the analysis of characteristic products and in-situ identification of functional groups evolution on pyrolytic char

(2022) Lingjun Zhu et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Study on the pyrolysis mechanism of unsaturated fatty acid: A combined density functional theory and experimental study

(2021) Ding Jiang et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Application of density functional theory and machine learning in heterogenous-based catalytic reactions for hydrogen production

(2021) Lord Ikechukwu Ugwu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Theoretical insights into CO2/N2 selectivity of the porous ionic liquids constructed by ion-dipole interactions

(2021) Jie Yin et al.   JOURNAL OF MOLECULAR LIQUIDS

Mechanism of hydrothermal conversion of xylose to furfural in methanol solution: a study based on experiment and density functional theory

(2020) Xiaoxue Cheng et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Predissociation Measurements of Bond Dissociation Energies

(2019) Michael D. Morse   ACCOUNTS OF CHEMICAL RESEARCH

Characterization of tobacco stalk lignin using nuclear magnetic resonance spectrometry and its pyrolysis behavior at different temperatures

(2019) Guoning Guo et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

The Transition-Metal-Like Behavior of B2 (NHC)2 in the Activation of CO: HOMO-LUMO Swap Without Photoinduction

(2018) Huaiyu Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders

(2017) Thomas A. Manz   RSC Advances

Density functional theory: Foundations reviewed

(2014) Eugene S. Kryachko et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Two important factors influencing shock sensitivity of nitro compounds: Bond dissociation energy of X–NO2 (X=C, N, O) and Mulliken charges of nitro group

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