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Volume 26; Issue 7
Main
Journal of Molecular Modeling
Volume 26; Issue 7
Journal of Molecular Modeling
Volume 26; Issue 7
1
A photocatalytic TiO2/graphene bilayer membrane design for water desalination: a molecular dynamic simulation
Ibrahim, Qusai
,
Akbarzadeh, Rokhsareh
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.59 MB
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2020
2
Fullerene-intercalated graphene nanocontainers for gas storage and sustained release
Mao, Dangxin
,
Wang, Xiaogang
,
Zhou, Guoquan
,
Chen, Liang
,
Chen, Junlang
,
Zeng, Songwei
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 3.31 MB
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2020
3
Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition
Carvalho, F. S.
,
Braga, J. P.
,
Marques, M. B. F.
,
Sebastião, R. C. O.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.08 MB
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2020
4
Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes
Houshmand, F.
,
Friedman, R.
,
Jalili, S.
,
Schofield, J.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 3.45 MB
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2020
5
Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine
Huang, Yan
,
Zhang, Qian
,
Zhan, Le-Wu
,
Hou, Jing
,
Li, Bin-Dong
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 858 KB
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2020
6
Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory study
Flores-HolguÃn, Norma
,
Abbas, Asghar
,
Glossman-Mitnik, Daniel
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.65 MB
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2020
7
Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug
Yulin, Zeng
,
Shuosi, Ouyang
,
Zhao, Jing
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.39 MB
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2020
8
Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane
Hachim, Mouhi Eddine
,
Sadik, Karima
,
Byadi, Said
,
Aboulmouhajir, Aziz
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.02 MB
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2020
9
Adenine based molecular junction as biosensor for detection of toxic phosgene gas
Vohra, Rajan
,
Sawhney, Ravinder Singh
,
Kaur, Jupinder
,
Kumar, Ravinder
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 5.08 MB
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2020
10
Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures
Dey, Goutam
,
Chakraborty, Abhijit
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.20 MB
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2020
11
Studies on the interfacial behavior of DPPC/DPPG mixed monolayers in the presence of fluoxetine
Xie, Bin
,
Hao, Changchun
,
Zhang, Ziyi
,
Sun, Runguang
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 771 KB
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2020
12
Atmospheric chemistry of CFCl2O2: a theoretical study on mechanisms and kinetics of the CFCl2O2 + ClO reaction
Zhang, Yunju
,
He, Bing
,
Sun, Yuxi
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.46 MB
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2020
13
Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture
Shi, Ye-Bai
,
Gong, Jian
,
Hu, Xiao-Yu
,
Ju, Xin
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.45 MB
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2020
14
A linker of the proline-threonine repeating motif sequence is bimodal
Skaf, Munir Salomão
,
Polikarpov, Igor
,
StankoviÄ, Ivana M.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 980 KB
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2020
15
Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT
Furer, V. L.
,
Potapova, L. I.
,
Chachkov, D. V.
,
Vatsouro, I. M.
,
Kovalev, V. V.
,
Shokova, E. A.
,
Kovalenko, V. I.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 743 KB
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2020
16
Thermally induced stress in a nanoconfined gas medium
Rabani, Reza
,
Heidarinejad, Ghassem
,
Harting, Jens
,
Shirani, Ebrahim
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 3.61 MB
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2020
17
The strategy for improving the stability of nitroform derivativesâhigh-energetic oxidant based on hexanitroethane
He, Yongli
,
Zhang, He
,
Lv, Meifang
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 806 KB
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2020
18
A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum
Gorb, Leonid
,
Ilchenko, Mykola
,
Leszczynski, Jerzy
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.09 MB
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2020
19
Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP]
Badhe, Yogesh
,
Gupta, Rakesh
,
Rai, Beena
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.14 MB
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2020
20
Mechanical response of nanoporous nickel investigated using molecular dynamics simulations
Wu, Cheng-Da
,
Cheng, Yu-Wei
,
Hong, Guan-Wen
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.02 MB
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2020
21
Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials
Tabtimsai, Chanukorn
,
Rakrai, Wandee
,
Phalinyot, Suphawarat
,
Wanno, Banchob
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 3.40 MB
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2020
22
An adaptive design approach for defects distribution modeling in materials from first-principle calculations
Lourenço, Maicon Pierre
,
dos Santos Anastácio, Alexandre
,
Rosa, Andreia L.
,
Frauenheim, Thomas
,
da Silva, MaurÃcio Chagas
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.58 MB
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2020
23
MEAM-based MD calculations of melting temperature for Fe
Jin, Hak-Son
,
Kim, Se-Won
,
Kim, Kyong-Chol
,
Yang, He
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 800 KB
Your tags:
2020
24
Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment
Maan, Anjali
,
Mathpati, Ramling S.
,
Ghule, Vikas D.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 765 KB
Your tags:
2020
25
Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes
Valdéz-Camacho, Jonathan Román
,
RamÃrez-SolÃs, Alejandro
,
Escalante, Jaime
,
Ruiz-Azuara, Lena
,
Hô, Minhhuy
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.02 MB
Your tags:
2020
26
Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory
Gong, Hui-ru
,
Ren, Fu-de
,
Zhao, Lin-xiu
,
Cao, Duan-lin
,
Wang, Jian-long
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.02 MB
Your tags:
2020
27
Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies
Guimarães, Walber Gonçalves
,
de Lima, Guilherme Ferreira
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.30 MB
Your tags:
2020
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