Equation of state modeling and force field-based molecular dynamics simulations of supercritical polyethylene + hexane + ethylene systems (English)
- New search for: Shahamat, Moeed
- New search for: Rey, Alejandro D.
- New search for: Shahamat, Moeed
- New search for: Rey, Alejandro D.
In:
Journal of Molecular Graphics and Modelling
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100
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2020
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ISSN:
- Article (Journal) / Electronic Resource
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Title:Equation of state modeling and force field-based molecular dynamics simulations of supercritical polyethylene + hexane + ethylene systems
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Contributors:Shahamat, Moeed ( author ) / Rey, Alejandro D. ( author )
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Published in:
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Publisher:
- New search for: Elsevier Inc.
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Publication date:2020-07-26
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 100
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Computational aided acetaminophen – phthalic acid molecularly imprinted polymer design for analytical determination of known and new developed recreational drugsParedes-Ramos, M. / Sabín-López, A. / Peña-García, J. / Pérez-Sánchez, H. / López-Vilariño, J.M. / Sastre de Vicente, M.E. et al. | 2020
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Phase stability, mechanical, electronic, magnetic and optical properties of tetragonal and cubic M3V (M: Pd, Pt) structuresTrad Khodja, A. / Boulechfar, R. / Meradji, H. / Akeb, Y. / Chemam, R. / Ghemid, S. / Omran, S. Bin / Khenata, R. / Wang, Xiaotian et al. | 2020
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The second-order NLO property of a photoswitchable heteroditpioc ion-pair receptor based on 2-pyridyl acylhydrazone linking with 2,6-pyridine bisamide: The impacts of metal cations and anionsYao, Yao / Zhang, Yuan / Li, Xiang / Qiu, Yong-Qing et al. | 2020
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Molecular insight into the smart functionalized TMC-Fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugsMaleki, Reza / Khoshoei, Azadeh / Ghasemy, Ebrahim / Rashidi, Alimorad et al. | 2020
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Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behavioursSun, Ruochen / Liu, Pingan / Qi, Hui / Wang, Wenchao / Lv, Fangwei / Liu, Junpeng et al. | 2020
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The effect of metal alkali cations on the properties of hydrogen bonds in tautomeric forms of adenine – Guanine mismatchShahi, Mojdeh Rafizadeh / Bagheri, Sotoodeh et al. | 2020
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Equation of state modeling and force field-based molecular dynamics simulations of supercritical polyethylene + hexane + ethylene systemsShahamat, Moeed / Rey, Alejandro D. et al. | 2020
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Computational reverse engineering of the lipase from Pseudomonas aeruginosa PAO1: α-helicesElatico, Adam Jo J. / Nellas, Ricky B. et al. | 2020
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Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2Huggins, David J. et al. | 2020
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Rational design of BODIPY-carbazole analogues in the context of D-π-A approach for facile charge transport: A DFT/TD-DFT studyAhmed, Shahnaz / Kalita, Dhruba Jyoti et al. | 2020
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Investigating the regio-, stereo-, and enantio-selectivities of the 1,3-dipolar cycloaddition reaction of C-cyclopropyl-N-phenylnitrone derivatives and benzylidenecyclopropane derivatives: A DFT studyPipim, George Baffour / Tia, Richard / Adei, Evans et al. | 2020
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Theoretical study on the hydrogen addition reactions to bismaleimide in the ultra-violet radiation cross-linking process of polyethyleneZhang, Hui / Deng, Chi / Shang, Yan / Zhao, Hong / Wang, Xuan / Han, Baozhong / Li, Zesheng et al. | 2020
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Performance comparison of wavelet neural network and adaptive neuro-fuzzy inference system with small data setsTabaraki, Reza / Khodabakhshi, Mina et al. | 2020
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High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles studyKhan, Sidra / Sajid, Hasnain / Ayub, Khurshid / Mahmood, Tariq et al. | 2020
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