Volume 25; Issue 12

Journal of Molecular Modeling

Volume 25; Issue 12

1

Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations

Iramain, Maximiliano A., Brandán, Silvia Antonia

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.56 MB

english, 2019

2

Conformational switching of CO on graphene: the role of electric fields

Zarei, Fatemeh, Kazempour, Ali, Behjatmanesh-Ardakani, Reza

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.02 MB

english, 2019

3

Strategy for chemically riveting catenated nitrogen chains

Wei, Xianfeng, Wang, Ruihao, Liu, Min

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.76 MB

english, 2019

4

Study of molecular interactions by hydrogen bond of charged forms of makaluvamines and complex stability with H2O and glutamic acid (Glu Ac) by the theory of the functional of density (B3LYP)

Diomandé, Sékou, Bédé, Affoué Lucie, Koné, Soleymane, Bamba, El-Hadji Sawaliho

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.90 MB

english, 2019

5

Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle

Khan, Mehedi, Kar, Supratik, Wang, Jing, Leszczynski, Jerzy

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 3.14 MB

english, 2019

6

Theoretical study on the mechanisms of the decomposition of nitrate esters and the stabilization of aromatic amines

Sun, Yang, Ni, Shuang, Pan, Xiu-mei

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.60 MB

english, 2019

7

Synergistic and antagonistic interplay between tetrel bond and pnicogen bond in complexes involving ring compounds

Chen, Yishan, Yao, Lifeng, Wang, Fan

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.11 MB

english, 2019

8

Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins

Jezierska, Aneta, Panek, Jarosław Jan

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 603 KB

english, 2019

9

Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes

Lima, Kleuton Antunes Lopes, Cunha, Wiliam Ferreira da, Monteiro, Fábio Ferreira, Enders, Bernhard Georg, Jr, Marcelo Lopes Pereira, Jr, Luiz Antonio Ribeiro

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 897 KB

english, 2019

10

Effect of starch/CNT on biodesulfurization using molecular dynamic simulation

Sabaghian, Soltan, Rasekh, Behnam, Yazdian, Fatemeh, Shekarriz, Marziyeh, Mansouri, Nabiallah

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 4.17 MB

english, 2019

11

The thermal-mechanical properties of functionally graded membrane electrode assembly of PEMFC

Qu, Kunnan, Feng, Cong

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.31 MB

english, 2019

12

RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability

Li, Zhuo Zhe, Wen, Mei, Li, An Yong

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.59 MB

english, 2019

13

What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study

Derbali, Imene, Zins, Emilie-Laure, Alikhani, Mohammad Esmaïl

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.29 MB

english, 2019

14

Theoretical study on simultaneous removal of SO2, NO, and Hg0 over graphene: competitive adsorption and adsorption type change

Zhao, Xiaomin, Li, Kai, Ning, Ping, Wang, Chi, Sun, Xin, Ma, Yixing, Song, Xin, Jia, Lijuan, Hao, Xingguang

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 899 KB

english, 2019

15

Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields

Wang, Bao-guo, Ren, Fu-de, Wang, Yong

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.92 MB

english, 2019

16

Conformational switching of CO on graphene: the role of electric fields

Zarei, Fatemeh, Kazempour, Ali, Behjatmanesh-Ardakani, Reza

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.02 MB

2019

17

Novel triplet germylenes in focus: normal vs. abnormal triplet exocyclic tetrazol-5-vinylidene germylenes at DFT

Ashenagar, Samaneh, Kassaee, Mohamad Zaman, Cummings, Peter T.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 4.03 MB

english, 2019

18

Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes

Lima, Kleuton Antunes Lopes, Cunha, Wiliam Ferreira da, Monteiro, Fábio Ferreira, Enders, Bernhard Georg, Jr, Marcelo Lopes Pereira, Jr, Luiz Antonio Ribeiro

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 897 KB

2019

19

Effect of starch/CNT on biodesulfurization using molecular dynamic simulation

Sabaghian, Soltan, Rasekh, Behnam, Yazdian, Fatemeh, Shekarriz, Marziyeh, Mansouri, Nabiallah

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 4.17 MB

2019

20

The thermal-mechanical properties of functionally graded membrane electrode assembly of PEMFC

Qu, Kunnan, Feng, Cong

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.31 MB

2019

21

RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability

Li, Zhuo Zhe, Wen, Mei, Li, An Yong

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 2.59 MB

2019

22

Calculation of conductive polymer-based SO2 and SO3 gas sensor mechanisms by using the DFT method

AZAK, Hacer, GORGUL, Resul, TEKIN, Burak, YILDIZ, Murat

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 868 KB

2019

23

Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol

Teixeira Gomes, João Victor, Cherem Peixoto da Silva, Anne, Lamim Bello, Murilo, Rangel Rodrigues, Carlos, Aloise Maneira Corrêa Santos, Bianca

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.15 MB

2019

24

Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulation

Tripathy, Swayansiddha, Sahu, Susanta Kumar, Azam, Mohammed Afzal, Jupudi, Srikanth

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.90 MB

2019

25

What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study

Derbali, Imene, Zins, Emilie-Laure, Alikhani, Mohammad Esmaïl

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 2.29 MB

2019

26

Theoretical study on simultaneous removal of SO2, NO, and Hg0 over graphene: competitive adsorption and adsorption type change

Zhao, Xiaomin, Li, Kai, Ning, Ping, Wang, Chi, Sun, Xin, Ma, Yixing, Song, Xin, Jia, Lijuan, Hao, Xingguang

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 899 KB

2019

27

Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields

Wang, Bao-guo, Ren, Fu-de, Wang, Yong

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.92 MB

2019

28

Novel triplet germylenes in focus: normal vs. abnormal triplet exocyclic tetrazol-5-vinylidene germylenes at DFT

Ashenagar, Samaneh, Kassaee, Mohamad Zaman, Cummings, Peter T.

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 4.03 MB

2019

29

How water affects mercury–halogen interaction in the atmosphere

Zubatiuk, Tetiana, Hill, Glake, Leszczynski, Jerzy

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.30 MB

2019

30

Evolution of diffusion and structure of six n-alkanes in carbon dioxide at infinite dilution over wide temperature and pressure ranges: a molecular dynamics study

Feng, Huajie, Gao, Wei, Su, Li, Liu, Yanchun, Sun, Zhenfan, Chen, Liuping

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 2.28 MB

2019

31

A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state

Sviatenko, Liudmyla K., Gorb, Leonid, Leszczynski, Jerzy, Leszczynska, Danuta, Okovytyy, Sergiy I., Shukla, Manoj K.

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 290 KB

2019

32

Molecular Modeling on Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan Crystals in Dichloroethane or Benzene Mixture Solvents

Song, Liang, Zhao, Feng-Qi, Xu, Si-Yu, Ju, Xue-Hai

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.75 MB

2019

33

Correction to: Adsorption and dissociation of gas-phase HCl molecules on Al17q(q = −2 − +3) ions

Liu, Yiliang, Hua, Yawen, Yan, Anying, Wu, Shuang, Chen, Jun

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 169 KB

2019

34

Correlation between the pKa and nuclear shielding of α-hydrogen of ketones

Xing, Suting, Lu, Juanfeng, Zhao, Xinyun, Chen, Xi, Zhan, Chang-Guo

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 526 KB

2019

35

First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene

Liu, Wei-Hong, Zeng, Wei, Qin, Han, Jiang, Cheng-Lu, Liu, Fu-Sheng, Tang, Bin, Lei, Yu-Xing, Liu, Qi-Jun

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 2.37 MB

2019

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