Study of quantum chemistry calculation simulation for the effect of electric field on the kerogen molecular decomposition

Cross-linked FeCl3-activated seaweed carbon/MCM-41/alginate hydrogel composite for effective biosorption of bisphenol A plasticizer and basic dye from aqueous solution

(2021) F. Marrakchi et al.   BIORESOURCE TECHNOLOGY

Simulation analysis of Co-Pyrolysis of oil shale and wheat straw based on the combination of chain reaction kinetics and improved CPD models

(2021) Bin Chen et al.   ENERGY CONVERSION AND MANAGEMENT

Adsorption modeling, thermodynamics, and DFT simulation of tetracycline onto mesoporous and high-surface-area NaOH-activated macroalgae carbon

(2021) Manman Wei et al.   JOURNAL OF HAZARDOUS MATERIALS

Tuning Second-Order Nonlinear Optical Properties of Cross-Linked Carbon Nanotube via External Electric Field

(2020) Feng-Wei Gao et al.   Journal of Physical Chemistry C

Review of oil shale in-situ conversion technology

(2020) Zhiqin Kang et al.   APPLIED ENERGY

Behavior, kinetic and product characteristics of the pyrolysis of oil shale catalyzed by cobalt-montmorillonite catalyst

(2020) Haifeng Jiang et al.   FUEL

Updated effect of carbon monoxide on the interaction between NO and char bound nitrogen: A combined thermodynamic and kinetic study

(2020) Hai Zhang et al.   COMBUSTION AND FLAME

Study on two-step hydrothermal liquefaction of macroalgae for improving bio-oil

(2020) Shuang Wang et al.   BIORESOURCE TECHNOLOGY

Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking

(2020) Zeyu Liu et al.   CARBON

Recent progress in genetically modified microalgae for enhanced carbon dioxide sequestration

(2020) Bahram Barati et al.   BIOMASS & BIOENERGY

Experimental investigation on the application of preheated fish oil ethyl ester as a fuel in diesel engine

(2020) Karthickeyan Viswanathan et al.   FUEL

Quantum chemical calculations for the H free radical chemisorption with different chain models during oil shale pyrolysis

(2020) Xiao Ye et al.   FUEL

Effect of external electric field on C–X ··· π halogen bonds

(2019) Ahmet Tokatlı et al.   JOURNAL OF MOLECULAR MODELING

Intriguing electric field effect on magnetic spin couplings in dielectron clathrate hydrates

(2019) Qi Luo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The interaction of 5-fluorouracil with graphene in presence of external electric field: a theoretical investigation

(2019) Zahra Kazemi et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Enhancing the interaction between CO and single layer black phosphorous via transition metals impurities and external electric field: a theoretical study

(2019) Masoud Arabieh et al.   RESEARCH ON CHEMICAL INTERMEDIATES

Application of a Dual-Solvent Method in Separating Paraffin from a Shale Oil: A Combined Experimental and DFT Study

(2019) Jun Li et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The Effect of an Electric Field on the Spectroscopic Properties of the Isolated Green Fluorescent Protein Chromophore Anion

(2018) Jeppe Langeland et al.   CHEMPHYSCHEM

The Effect of an Electric Field on the Spectroscopic Properties of the Isolated Green Fluorescent Protein Chromophore Anion

(2018) Jeppe Langeland et al.   CHEMPHYSCHEM

DFT study on the alternative NH 3 formation path and its functional group effect

(2018) Hai Zhang et al.   FUEL

Thermoelectric coupling analysis of high-voltage breakdown industrial frequency pyrolysis in Fuyu oil shale

(2018) Sun Youhong et al.   INTERNATIONAL JOURNAL OF THERMAL SCIENCES

libreta: Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation

(2018) Jun Zhang   Journal of Chemical Theory and Computation

Effect of hydrothermal pretreatment on product distribution and characteristics of oil produced by the pyrolysis of Huadian oil shale

(2017) Haifeng Jiang et al.   ENERGY CONVERSION AND MANAGEMENT

DFT modeling of CO 2 and Ar low-pressure adsorption for accurate nanopore structure characterization in organic-rich shales

(2017) Li Zhang et al.   FUEL

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), NLO, NBO, HOMO-LUMO, Fukui function and molecular docking study of (E)-1-(5-bromo-2-hydroxybenzylidene)semicarbazide

(2017) M. Raja et al.   JOURNAL OF MOLECULAR STRUCTURE

Density functional theory study on two different oxygen enhancement mechanisms during NO–char interaction

(2016) Hai Zhang et al.   COMBUSTION AND FLAME

Study of the thermal conversions of organic carbon of Huadian oil shale during pyrolysis

(2016) Bin Chen et al.   ENERGY CONVERSION AND MANAGEMENT

Secondary reactions in oil shale pyrolysis by solid heat carrier in a moving bed with internals

(2016) Dengguo Lai et al.   FUEL

Evaluation of the macromolecular structure of Huadian oil shale kerogen using molecular modeling

(2016) Jianhui Tong et al.   FUEL

Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate

(2016) Xiaoyu Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Oriented electric fields as future smart reagents in chemistry

(2016) Sason Shaik et al.   Nature Chemistry

Electric Field-Controlled Ion Transport In TiO2 Nanochannel

(2015) Dan Li et al.   ACS Applied Materials & Interfaces

Thermodynamic and kinetic evaluation of the reaction between NO (nitric oxide) and char(N) (char bound nitrogen) in coal combustion

(2015) Hai Zhang et al.   ENERGY

Three-Dimensional Structure of a Huadian Oil Shale Kerogen Model: An Experimental and Theoretical Study

(2015) Xiao-Hui Guan et al.   ENERGY & FUELS

Thermal and kinetic characteristics of pyrolysis and combustion of three oil shales

(2015) Fengtian Bai et al.   ENERGY CONVERSION AND MANAGEMENT

Unveiling the initial pyrolytic mechanisms of cellulose by DFT study

(2015) Yayun Zhang et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Electric Field and Strain Effect on Graphene-MoS2 Hybrid Structure: Ab Initio Calculations

(2015) Xingen Liu et al.   Journal of Physical Chemistry Letters

Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

(2015) Lars Goerigk   Journal of Physical Chemistry Letters

New Insights into the Heterogeneous Reduction Reaction between NO and Char-Bound Nitrogen

(2014) Hai Zhang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Electric Field Induced Morphological Transitions in Polyelectrolyte Multilayers

(2013) Chungyeon Cho et al.   ACS Applied Materials & Interfaces

Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)

(2013) Tian Lu et al.   JOURNAL OF MOLECULAR MODELING

The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance

(2013) Sergio Manzetti et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Effects of external factors on the arrangement of plate-liked Fe2O3 nanoparticles in cellulose scaffolds

(2011) Shilin Liu et al.   CARBOHYDRATE POLYMERS

Evaluation of Structural Characteristics of Huadian Oil Shale Kerogen Using Direct Techniques (Solid-State13C NMR, XPS, FT-IR, and XRD)

(2011) Jianhui Tong et al.   ENERGY & FUELS

Effect of oil shale retorting temperature on shale oil yield and properties

(2011) Jeong Geol Na et al.   FUEL

Multiwfn: A multifunctional wavefunction analyzer

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

Validation of electronic structure methods for isomerization reactions of large organic molecules

(2011) Sijie Luo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The electrostatic potential: an overview

(2011) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Kinetic modeling of liquid generation from oil shale in fixed bed retort

(2010) Omar S. Al-Ayed et al.   APPLIED ENERGY

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies

(2010) Malgorzata Biczysko et al.   Journal of Chemical Theory and Computation

Converting Oil Shale to Liquid Fuels: Energy Inputs and Greenhouse Gas Emissions of the Shell in Situ Conversion Process

(2008) Adam R. Brandt   ENVIRONMENTAL SCIENCE & TECHNOLOGY