Volume 23; Issue 10

Journal of Molecular Modeling

Volume 23; Issue 10

1

Computational study on acetophenone in amorphous polyethylene

Iwata, Shinya, Uehara, Hiroaki, Takada, Tatsuo

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.97 MB

english, 2017

2

Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents

Aissaoui, Tayeb, Benguerba, Yacine, AlOmar, Mohamed Khalid, AlNashef, Inas M.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.49 MB

english, 2017

3

The permeability enhancing mechanism of menthol on skin lipids: a molecular dynamics simulation study

Wang, Huanjie, Meng, Fancui

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.70 MB

english, 2017

4

A CASSCF/CASPT2 investigation on electron detachments from ScSi n − (n = 4–6) clusters

Nguyen, Minh Thao, Tran, Quoc Tri, Tran, Van Tan

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.34 MB

english, 2017

5

Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite

Yu, Song, Bo, Jiang, Jiahong, Li

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.46 MB

english, 2017

6

Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite 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, 1.92 MB

english, 2017

7

Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes

Chaparro, Diego, Alí-Torres, Jorge

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.79 MB

english, 2017

8

DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption

Zhao, Lei, Gu, Feng Long, Kim, Minjae, Miao, Maosheng, Zhang, Rui-Qin

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.96 MB

english, 2017

9

An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes

Sajid, Hasnain, Mahmood, Tariq, Ayub, Khurshid

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.99 MB

english, 2017

10

Carbon dioxide capture by planar (AlN)n clusters (n=3–5)

Guo, Chen, Wang, Chong

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.50 MB

english, 2017

11

Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniprotein

Násztor, Z., Dér, A., Bogár, F.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.90 MB

english, 2017

12

d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics

Gorb, Leonid, Zubatiuk, Tatiana A., Zubatyuk, Roman, Hovorun, Dmytro, Leszczynski, Jerzy

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.30 MB

english, 2017

13

Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions

de Andrade, Micael D., Sobrinho, Antonio M. de C., Malbouisson, Luiz A. C.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.01 MB

english, 2017

14

Computational study of vicarious nucleophilic substitution reactions

Meneses, Lorena, Morocho, Shirley, Castellanos, Alejandra, Cuesta, Sebastián

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.11 MB

english, 2017

15

Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulation

Mukherjee, Debasish, Bhattacharyya, Dhananjay

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.52 MB

english, 2017

16

Conformational rearrangement of 1,2-d(GG) intrastrand cis-diammineplatinum crosslinked DNA is driven by counter-ion penetration within the minor groove of the modified site

Gantchev, Tsvetan G., Petkov, Peicho St., Hunting, Darel J.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.83 MB

english, 2017

17

Rational redesign of a cation···π···π stacking at cardiovascular Fbw7–Skp1 complex interface and its application for deriving self-inhibitory peptides to disrupt the complex interaction

Zhou, Jing, Wang, Yao-Sheng

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.53 MB

english, 2017

18

Investigation of the ‘double cross’ splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation

Wang, Linyuan, Ke, Hao, Ma, Jie, Liu, Jian

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.66 MB

english, 2017

19

N 3 − $_{3}^{-}$ azide anion confined inside finite-size carbon nanotubes

Battaglia, Stefano, Evangelisti, Stefano, Faginas-Lago, Noelia, Leininger, Thierry

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 4.11 MB

english, 2017

20

New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists

Oliveira, Aline A., Lipinski, Célio F., Pereira, Estevão B., Honorio, Kathia M., Oliveira, Patrícia R., Weber, Karen C., Romero, Roseli A. F., de Sousa, Alexsandro G., da Silva, Albérico B. F.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.06 MB

english, 2017

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