Volume 23; Issue 1

Journal of Molecular Modeling

Volume 23; Issue 1

1

Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets

Setoodeh, A. R., Badjian, H., Jahromi, H. Shirzadi

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 7.33 MB

english, 2017

2

Comparative simulation study of chemical synthesis of functional DADNE material

Liu, Min Hsien, Liu, Chuan Wen

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.45 MB

english, 2017

3

A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes

Tognetti, Vincent, Bouzbouz, Samir, Joubert, Laurent

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.50 MB

english, 2017

4

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory

Huang, Ying, Rong, Chunying, Zhang, Ruiqin, Liu, Shubin

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.55 MB

english, 2017

5

Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancer

Zhang, Jianchun, Ji, Tao

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.62 MB

english, 2017

6

Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study

Kumar, Jitendra, Umar, Tarana, Kausar, Tasneem, Mobashir, Mohammad, Nayeem, Shahid M., Hoda, Nasimul

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.05 MB

english, 2017

7

Simulation of NMR chemical shifts in heterocycles: a method evaluation

Buß, Alexander, Koch, Rainer

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.09 MB

english, 2017

8

Molecular dynamics study of nitrogen diffusion in nanocrystalline iron

Razmara, Naiyer, Mohammadzadeh, Roghayeh

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.48 MB

english, 2017

9

Insight into electrostatic initiation of nitramine explosives

Tan, Bisheng, Li, Zhipeng, Guo, Xudong, Li, Jingming, Han, Yong, Long, Xinping

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.17 MB

english, 2017

10

SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches

Jankowski, Piotr, Wieczorek, Władysław, Johansson, Patrik

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.84 MB

english, 2017

11

Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF)

Zheng, Chunmei, Chu, Yuting, Xu, Liwen, Lei, Wu, Wang, Fengyun, Xia, Mingzhu

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.52 MB

english, 2017

12

DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin

Acar, Nursel, Selçuki, Cenk, Coşkun, Emine

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.02 MB

english, 2017

13

Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodide

Valderrama, Alejandro, Reynoso, Radamés, Gómez, Raúl W., Marquina, Vivianne, Romero, Martín

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.04 MB

english, 2017

14

Computational identification of novel entry inhibitor scaffolds mimicking primary receptor CD4 of HIV-1 gp120

Andrianov, Alexander M., Kashyn, Ivan A., Tuzikov, Alexander V.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 8.64 MB

english, 2017

15

DFT study on the effects of catalysis by β-cyclodextrin in the reaction of p-nitrophenyl acetate

Cheng, Yamei, Wang, Xueye, Li, Weiwei, Chang, Dan

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.43 MB

english, 2017

16

Well-defined linear Aun(n = 2–4) chains encapsulated in SWCNTs: a DFT study

Liu, Yiliang, Hua, Yawen, Yan, Anying, Wu, Shuang, Kong, Fanjie

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.61 MB

english, 2017

17

DFT study of water adsorption on lignite molecule surface

Gao, Zhengyang, Ding, Yi, Yang, Weijie, Han, Wentao

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 4.05 MB

english, 2017

18

Methylenecyclopropene: local vision of the first1B2excited state

Racine, Julien, Touadjine, Mohamed Abdelhak, Rahmouni, Ali, Humbel, Stéphane

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.45 MB

english, 2017

19

Docking and molecular dynamics studies on triclosan derivatives binding to FabI

Yang, Xuyun, Lu, Junrui, Ying, Ming, Mu, Jiangbei, Li, Peichun, Liu, Yue

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.84 MB

english, 2017

20

Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study

Wang, Fang, Cao, Yuehan, Wei, Shiqian, Zhou, Ying

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.01 MB

english, 2017

21

Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets

Maia, Eduardo Habib Bechelane, Campos, Vinícius Alves, dos Reis Santos, Bianca, Costa, Marina Santos, Lima, Iann Gabriel, Greco, Sandro J., Ribeiro, Rosy I. M. A., Munayer, Felipe M., da Silva, Alisso

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.33 MB

english, 2017

22

Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics

Sui, Mingyue, Li, Shuangbao, Pan, Qingqing, Sun, Guangyan, Geng, Yun

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.71 MB

english, 2017

23

Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation

Hang, Gui-yun, Yu, Wen-li, Wang, Tao, Wang, Jin-tao, Li, Zhen

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.39 MB

english, 2017

24

A theoretical study of the inhibition effect of PAMAM molecule on silica scale

Chen, Chunyu, Bai, Ni, Zhang, Yan, Jiao, Lina, Xia, Mingzhu, Chen, Gang

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.59 MB

english, 2017

25

How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insight

Pandiyan, B. Vijaya, Deepa, P., Kolandaivel, P.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 11.12 MB

english, 2017

26

A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrileN-oxides

Jasiński, Radomir, Jasińska, Ewa, Dresler, Ewa

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.24 MB

english, 2017

27

Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis

de S. Vilhena, Felipe, de M. Carneiro, José Walkimar

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.60 MB

english, 2017

28

A quantum chemistry evaluation of the stereochemical activity of the lone pair in PbIIcomplexes with sequestering ligands

Moncomble, Aurélien, Cornard, Jean-Paul, Meyer, Michel

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.57 MB

english, 2017

29

Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation

LoftiKatooli, L., Shahsavand, A.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.85 MB

english, 2017

30

Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT study

Meng, Qingxi, Wang, Fen

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.32 MB

english, 2017

31

Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane

Sohlberg, Karl, Bazargan, Gloria, Angelo, Joseph P., Lee, Choongkeun

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.39 MB

english, 2017

32

Modeling of low temperature adsorption of hydrogen in carbon nanopores

Rogacka, Justyna, Firlej, Lucyna, Kuchta, Bogdan

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

33

Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules

Fodil, Rachida, Sekkal-Rahal, Majda, Sayede, Adlane

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 919 KB

english, 2017

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