The construction and application of asphalt molecular model based on the quantum chemistry calculation

A tetrachlorocobaltate(II) salt with 2-amino-5-picolinium: Synthesis, theoretical and experimental characterization

(2020) Mariem Tahenti et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities

(2020) Abir Sagaama et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Computational study of 3-thiophene acetic acid: Molecular docking, electronic and intermolecular interactions investigations

(2020) Takoua Ben Issa et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations

(2020) Mohamed Hagar et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Experimental, computational, and in silico analysis of (C8H14N2)2[CdCl6] compound

(2020) Ikram Jomaa et al.   JOURNAL OF MOLECULAR STRUCTURE

Characterization of organosulfur compounds in asphalt cement samples by ESI(+)FT-ICR MS and 13C NMR spectroscopy

(2019) Christiane F.C. Porto et al.   FUEL

Experimental and DFT studies of PM 2.5 removal by chemical agglomeration

(2018) Hu Bin et al.   FUEL

Characterization of oxidized asphaltenes and the restorative effect of a bio-modifier

(2018) Farideh Pahlavan et al.   FUEL

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

(2018) Jun Zhang   Journal of Chemical Theory and Computation

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

Tracing the Impact of Fluid Retention on Bulk Petroleum Properties Using Nitrogen-Containing Compounds

(2016) Nicolaj Mahlstedt et al.   ENERGY & FUELS

Catalytic aquathermolysis of Shengli heavy crude oil with an amphiphilic cobalt catalyst

(2016) Yan-Bin Cao et al.   Petroleum Science

Study of the interaction between asphaltenes and resins by microcalorimetry and ultraviolet–visible spectroscopy

(2015) Janaina I.S. Aguiar et al.   FUEL

Impact of maltene and asphaltene fraction on mechanical behavior and microstructure of bitumen

(2015) B. Hofko et al.   MATERIALS AND STRUCTURES

The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study

(2014) Zhenghua He et al.   FUEL

Microcalorimetry as a New Technique for Experimental Study of Solubility Parameters of Crude Oil and Asphaltenes

(2013) Janaina I. S. Aguiar et al.   ENERGY & FUELS

Determination of Hassi Messaoud asphaltene aromatic structure from 1H & 13C NMR analysis

(2013) T. Fergoug et al.   FUEL

Chemical compositions of improved model asphalt systems for molecular simulations

(2013) Derek D. Li et al.   FUEL

DFT study of alkaline-catalyzed methanolysis of pentylic acid triglyceride: Gas phase and solvent effects

(2012) Augusto Cesar Huppes da Silva et al.   FUEL

Theoretical Study of the σ–π and π–π Interactions in Heteroaromatic Monocyclic Molecular Complexes of Benzene, Pyridine, and Thiophene Dimers: Implications on the Resin–Asphaltene Stability in Crude Oil

(2011) Olga Castellano et al.   ENERGY & FUELS

High Internal Energies of Proposed Asphaltene Structures

(2011) Derek D. Li et al.   ENERGY & FUELS

Multiwfn: A multifunctional wavefunction analyzer

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

The Modified Yen Model†

(2010) Oliver C. Mullins   ENERGY & FUELS

Origins of Palaeozoic oils in the Tarim Basin: Evidence from sulfur isotopes and biomarkers

(2009) Chunfang Cai et al.   CHEMICAL GEOLOGY

Relation between Nanoscale Structure of Asphaltene Aggregates and their Macroscopic Solution Properties

(2009) L. Barré et al.   Oil & Gas Science and Technology-Revue d IFP Energies nouvelles