Volume 26; Issue 4

Journal of Molecular Modeling

Volume 26; Issue 4

1

Interaction and selectivity of 14-crown-4 derivatives with Li+, Na+, and Mg2+ metal ions

Tian, Yongpan, Chen, Wenwen, Zhao, Zhuo, Xu, Liang, Tong, Bihai

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.07 MB

2020

2

Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study

Chen, Qinyi, Wang, Haochi, Li, Hui, Duan, Qian, Jiang, Dayong, Hou, Jianhua

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 957 KB

2020

3

Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons

Javan, Masoud, Jorjani, Roza, Soltani, Ali Reza

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 2.89 MB

2020

4

Exploring the ring potential of 2,4-diaminopyrimidine derivatives towards the identification of novel caspase-1 inhibitors in Alzheimerâs disease therapy

Kumi, Ransford Oduro, Soremekun, Opeyemi S., Issahaku, Abdul Rashid, Agoni, Clement, Olotu, Fisayo A., Soliman, Mahmoud E. S.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 5.79 MB

2020

5

The influence of temperature and component proportion on stability, sensitivity, and mechanical properties of LLM-105/HMX co-crystals via molecular dynamics simulation

Li, Ming-yao, Bai, Liang-fei, Shi, Ye-bai, Sun, Guang-ai, Wang, Feng, Gong, Jian, Ju, Xin

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.25 MB

2020

6

Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics

Jensen, Tomas L., Moxnes, John F., Unneberg, Erik, Christensen, Dennis

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 660 KB

2020

7

First principle approach to elucidate transport properties through l-glutamic acid-based molecular devices using symmetrical electrodes

Sikri, Gaurav, Sawhney, Ravinder Singh

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.80 MB

2020

8

Electronic structure of hybrid pentaheptite carbon nanoflakes containing boron-nitrogen motifs

de la Garza, Cesar Gabriel Vera, NarvÃ¡ez, Wilmer Esteban Vallejo, RodrÃguez, Luis Daniel SolÃs, Fomine, Serguei

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 4.11 MB

2020

9

Linear correlation models for the redox potential of organic molecules in aqueous solutions

Ortiz-RodrÃguez, Jessica C., Santana, Juan A., MÃ©ndez-HernÃ¡ndez, Dalvin D.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 699 KB

2020

10

The study of conformational changes in photosystem II during a charge separation

Kulik, Natalia, KutÃ½, Michal, Åeha, David

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.89 MB

2020

11

The mechanism of the ozonolysis on the surface of C70 fullerene: the electron localizability indicator study

Bil, Andrzej, Mierzwicki, Krzysztof

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.44 MB

2020

12

QM/MM investigation of substrate binding of subclass B3 metallo-Î²-lactamase SMB-1 from Serratia marcescents: insights into catalytic mechanism

Mu, Xia, Xu, Dingguo

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 2.00 MB

2020

13

Mechanical, electronic and stability properties of multi-walled beryllium oxide nanotubes and nanopeapods: a density functional theory study

Rostamiyan, Y., Mohammadi, V., Hamed Mashhadzadeh, Amin

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 2.67 MB

2020

14

Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine

Khan, Raza Ullah, Zhu, Weihua

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 1.47 MB

english, 2020

15

Molecular dynamics simulation of polystyrene copolymer with octyl short-chain branches in toluene

Rasouli, Sajad, Moghbeli, Mohammad Reza, Nikkhah, Sousa Javan

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 2.49 MB

english, 2020

16

The C-terminal domain of M. tuberculosis ECF sigma factor I (SigI) interferes in SigI-RNAP interaction

Mallick Gupta, Aayatti, Mandal, Sukhendu

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 1.59 MB

english, 2020

17

Thermodynamics study of biokerosene from coconut and palm kernel oils and JP-8 aircraft fuels in the gas phase by the DFT method

Moraes, Edimilson S., Reis, Gustavo F., Cruz, Jorddy, Cozzolino, Klaus, Neto, Abel F. G., Andrade-Filho, Tarciso, Neto, Antonio M. J. C.

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 2.52 MB

english, 2020

18

Computational studies on nitro derivatives of BN indole as high energetic material

Gupta, Satyendra, Singh, H. J.

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 608 KB

english, 2020

19

Characterization of the inhibition mechanism of a tissuefactor inhibiting single-chain variable fragment: a combined computational approach

Vermeulen, Jan-G, Burt, Felicity, van Heerden, Esta, du Preez-lategaan, Leon, Meiring, Muriel

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 1.41 MB

english, 2020

20

The Raman and IR vibration modes of metal pentazolate hydrates [Na(H2O)(N5)]Â·2H2O and [Mg(H2O)6(N5)2]Â·4H2O

Qin, Han, Zhu, Sheng-Hai, Gan, Yun-Dan, Zhong, Mi, Jiang, Cheng-Lu, Hong, Dan, Liu, Fu-Sheng, Tang, Bin, Liu, Qi-Jun

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 2.13 MB

english, 2020

21

Structural and electronic properties of nanosize semiconductor HfSin0/â/2â (nâ=â6â16) material: a double-hybrid density functional theory investigation

Dong, Caixia, Yang, Jucai, Lu, Jun

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.51 MB

2020

22

Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid

Zhao, Wensi, Liu, Junbo, Tang, Shanshan, Jin, Ruifa

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 443 KB

2020

23

Crack and its interaction with defects in Al coated with Cu50Zr50 metallic glass thin film: an MD simulation study

Gupta, Pradeep, Katakam, Krishna Chaitanya, Katakareddi, Ganesh, Yedla, Natraj

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 7.60 MB

2020

24

Monolayer Mo2C as anodes for magnesium-ion batteries

Fan, Kaimin, Tang, Jing, Sun, Qingqiang

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 576 KB

2020

25

Theoretical study of the reduction in sensitivity of copper azide following encapsulation in carbon nanotubes

Zhang, Guo-Ying, Han, Ji-Min, Yang, Li, Zhang, Tong-Lai

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 635 KB

2020

26

First-principles microkinetic analysis of dehydrogenation of cyclohexene on the Pt/Cu/Pt (111) surface

Feng, Shou Chun, Ma, Hong Yan, Hao, Peng Peng

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 497 KB

2020