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

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

2020

3

Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition

Carvalho, F. S., Braga, J. P., Marques, M. B. F., SebastiÃ£o, R. C. O.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.08 MB

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

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

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

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

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

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

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

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

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

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

2020

14

A linker of the proline-threonine repeating motif sequence is bimodal

Skaf, Munir SalomÃ£o, Polikarpov, Igor, StankoviÄ, Ivana M.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 980 KB

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

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

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

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

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

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

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

2020

22

An adaptive design approach for defects distribution modeling in materials from first-principle calculations

LourenÃ§o, Maicon Pierre, dos Santos AnastÃ¡cio, Alexandre, Rosa, Andreia L., Frauenheim, Thomas, da Silva, MaurÃcio Chagas

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.58 MB

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

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

2020

25

Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes

ValdÃ©z-Camacho, Jonathan RomÃ¡n, RamÃrez-SolÃs, Alejandro, Escalante, Jaime, Ruiz-Azuara, Lena, HÃ´, Minhhuy

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.02 MB

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

2020

27

Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies

GuimarÃ£es, Walber GonÃ§alves, de Lima, Guilherme Ferreira

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.30 MB

2020