Volume 23; Issue 12

Journal of Molecular Modeling

Volume 23; Issue 12

1

Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment

Mehralian, Fahimeh, Tadi Beni, Yaghoub

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.03 MB

english, 2017

2

Adsorption of CO and NO molecules onto pentagonal clusters of aluminum: a DFT study

Salazar-Villanueva, M., Bautista Hernandez, A., Flores Mendez, J., Peláez Cid, A. A., Valdez, S.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.97 MB

english, 2017

3

Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite ( 10 1 ¯ 4 ) $$ \left(10\overline{1}4\right) $$ surface: CPMD and DFT calculations

Ghatee, Mohammad Hadi, Koleini, Mohammad Mehdi

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.76 MB

english, 2017

4

Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators

Anithaa, V. S., Vijayakumar, S., Sudha, M., Shankar, R.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.59 MB

english, 2017

5

Electronic properties of the polypyrrole-dopant anions ClO4 − and MoO4 2−: a density functional theory study

Ha, Nguyen Ngoc, Cuong, Ngo Tuan, Van Hung, Hoang, Hung, Ha Manh, Trung, Vu Quoc

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.69 MB

english, 2017

6

Study on the computer-aided design of high energetic compounds based on the 1,2,3,4-tetrazine-1,3-dioxide frame

Lai, Wei-Peng, Yu, Tao, Liu, Ying-Zhe, Ma, Yi-Ding, Lian, Peng, Ge, Zhong-Xue, Lv, Jian

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.68 MB

english, 2017

7

Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu2AAC reaction) using the topologies of ∇2 ρ (r) and ∇∇2 ρ (r)

Calvo-Losada, S., Quirante, J. J.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.86 MB

english, 2017

8

MS-CASPT2 study of the ground and low lying states of CsH+

Škoviera, Ján, Černušák, Ivan, Louis, Florent, Neogrády, Pavel

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.62 MB

english, 2017

9

Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60)

Cruz-Borbolla, Julian, Garcia-Ochoa, Esteban, Narayanan, Jayanthi, Maldonado-Rivas, Pablo, Pandiyan, Thangarasu, Vásquez-Pérez, José M.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.86 MB

english, 2017

10

Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions

Chu, Runtian, Zhang, Xueying, Meng, Lingpeng, Zeng, Yanli

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.53 MB

english, 2017

11

Discovering the stacking landscape of a pyridine-pyridine system

Sierański, Tomasz

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 6.29 MB

english, 2017

12

A DFT study of a set of natural dyes for organic electronics

Lima, Igo T., Sousa, Leonardo, Freitas, Renato da S., Junior, Luiz Antonio Ribeiro, de Sousa Júnior, Rafael Timóteo, da Silva Filho, Demétrio A.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.88 MB

english, 2017

13

DFT/TDDFT computational study of the structural, electronic and optical properties of rhodium (III) and iridium (III) complexes based on tris-picolinate bidentate ligands

Brahim, Houari, Haddad, Boumediene, Brahim, Sefia, Guendouzi, Abdelkrim

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.80 MB

english, 2017

14

Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation study

Shu, Yao, Yi, Yong, Huo, Jichuan, Liu, Ning, Wang, Ke, Lu, Yingying, Wang, Xiaochuan, Wu, Zongkai, Shu, Yuanjie, Zhang, Shaowen

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.06 MB

english, 2017

15

Correction to: Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect

Yi, Jiacheng, Fang, Hua

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 888 KB

english, 2017

16

Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation

Arokiyanathan, Agnes Lincy, Lakshmipathi, Senthilkumar

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.84 MB

english, 2017

17

Competitive/co-operative interactions in acid base sandwich: role of cation vs. substituents

Kalpana, Ayyavoo, Akilandeswari, Lakshminarayanan

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.20 MB

english, 2017

18

Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethylene

Xue, Zhong-qing, He, Jing, Zhang, Jun, Zhang, Xi-liang, Chen, Yin-gang, Ren, Fu-de

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.41 MB

english, 2017

19

Theoretical investigation on the covalence in AgRnX and XAgRn (X = F – I)

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.54 MB

english, 2017

20

Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods

Heidar-Zadeh, Farnaz, Ayers, Paul W., Bultinck, Patrick

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.31 MB

english, 2017

21

The electronic transport properties of B40 fullerenes with chalcogens as anchor atoms

Kaur, Rupendeep, Kaur, Jupinder

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 5.62 MB

english, 2017

22

Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and HO 2 / O 2 − $$ {HO}_2/{O}_2^{-} $$ radicals

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

23

The influence of solvent on conformational properties of peptides with Aib residue—a DFT study

Wałęsa, Roksana, Broda, Małgorzata A.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.45 MB

english, 2017

24

Density functional theory study of structural and electronic properties of trans and cis structures of thiothixene as a nano-drug

Noori Tahneh, Akram, Bagheri Novir, Samaneh, Balali, Ebrahim

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.61 MB

english, 2017

25

A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries

Hosseinian, A., Khosroshahi, E. Saedi, Nejati, K., Edjlali, E., Vessally, E.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.56 MB

english, 2017

26

Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)

Zhu, Shuang-fei, Zhang, Shu-hai, Gou, Rui-jun, Han, Gang, Wu, Chun-lei, Ren, Fu-de

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.21 MB

english, 2017

27

Effects of shape, size, and pyrene doping on electronic properties of graphene nanoflakes

Kuamit, Thanawit, Ratanasak, Manussada, Rungnim, Chompoonut, Parasuk, Vudhichai

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.80 MB

english, 2017

28

Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence

Menacer, Rafik, May, Abdelghani, Belkhiri, Lotfi, Mousser, Abdelhamid

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.36 MB

english, 2017

29

Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures

Han, Gang, Li, Qi-fa, Gou, Rui-jun, Zhang, Shu-hai, Ren, Fu-de, Wang, Li, Guan, Rong

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.04 MB

english, 2017

30

TCNE-modified graphene as an adsorbent for N2O molecule: a DFT study

Rastegar, Somayeh F., Osouleddini, Noushin

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.57 MB

english, 2017

31

Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study

Ponce-Pérez, R., Cocoletzi, Gregorio H., Takeuchi, Noboru

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.47 MB

english, 2017

32

Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives

Hang, Gui-Yun, Yu, Wen-Li, Wang, Tao, Wang, Jin-Tao, Li, Zhen

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.73 MB

english, 2017

33

Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods

de Lima Bezerra Cavalcanti, Higo, Bruno Rocha, Gerd

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.24 MB

english, 2017

34

Electronic structures of elements according to ionization energies

Zadeh, Dariush H.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.53 MB

english, 2017

35

Learning the deformation mechanism of poly(vinylidine fluoride-co-chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics

Wang, Linyuan, Ma, Jie, He, Xudong, Ke, Hao, Liu, Jian, Zhang, Chaoyang

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.12 MB

english, 2017