Volume 26; Issue 3

Journal of Molecular Modeling

Volume 26; Issue 3

1

Theoretical study on the stability of the complexes AÂ·Â·Â·BX3 [Aâ=âCH3NH3+, NH2CHNH2+, NH2CHOH+; Bâ=âSn2+, Pb2+; Xâ=âFâ, Clâ, Brâ, Iâ]

Wang, Mengmeng, Li, Wei, Lu, Fangchao, Ding, Xunlei

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 2.69 MB

english, 2020

2

Effect of sodium gluconate on molecular conformation of polycarboxylate superplasticizer studied by the molecular dynamics simulation

Qi, Huahui, Ma, Baoguo, Tan, Hongbo, Li, Chunbao, Zhi, Zhenzhen, Wang, Hui, Liu, Xiaohai, Yang, Qi

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 1.60 MB

english, 2020

3

Effects of boron doping on structural, electronic, elastic, and optical properties of energetic crystal 2,6-diamino-3,5-dinitropyrazine-1-oxide: a theoretical study using the first principles calculation and Hirshfeld surface analysis

Wu, Qiong, Li, Mingqun, Hu, Qinnan, Zhang, Zewu, Zhu, Weihua

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 1.88 MB

english, 2020

4

If you do not try, you will never know!

JÃ¤ger, Christof M., Lanig, Harald

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 228 KB

2020

5

Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study

Sarikavak, KÃ¼bra, Kurtay, GÃ¼lbin, Sevin, Fatma

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 4.22 MB

2020

6

Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin

Nejad, Marjan A., UmstÃ¤tter, Philipp, Urbassek, Herbert M.

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 3.95 MB

2020

7

The diffusion, structural relaxation, and fragility of [VIO2+][Tf2Nâ]2 ionic liquid

Tian, Shikai, Luo, Yi, Zhao, Zhongqin, Deng, Nan, Ren, Gan

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.23 MB

2020

8

Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a âweakenedâ Li+

GÃ©rard, HÃ©lÃ¨ne, Chaquin, Patrick, Maddaluno, Jacques

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 771 KB

2020

9

A computational study of thiol-containing cysteine amino acid binding to Au6 and Au8 gold clusters

Nhat, Pham Vu, Nguyen, Pham Tran Nguyen, Si, Nguyen Thanh

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 1.00 MB

2020

10

DFT study on tautomerism and natural bond orbital analysis of 4-substituted 1,2,4-triazole and its derivatives: solvation and substituent effects

Shiroudi, Abolfazl, Safaei, Zahra, Kazeminejad, Zahra, Repo, Eveliina, Pourshamsian, Khalil

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 915 KB

2020

11

Structure and electronic spectra of neutral and protonated forms of anticonvulsant drug lamotrigine

Praski, Aleksander, Jaworska, Maria, Lodowski, Piotr

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 4.79 MB

2020

12

DDAPRED: a computational method for predicting drug repositioning using regularized logistic matrix factorization

Wang, Xiaofeng, Yan, Renxiang

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 686 KB

2020

13

Vibrational, thermodynamic, and dielectric properties of Îµ-CL-20: first-principles calculations

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

Journal:

Journal of Molecular Modeling

Year:

2020

File:

PDF, 815 KB

2020

14

On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene

Arslancan, Serra, Herrera, Barbara, Lamsabhi, Al Mokhtar

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 1.49 MB

english, 2020

15

EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics

Margraf, Johannes T., Hennemann, Matthias, Clark, Timothy

Journal:

Journal of Molecular Modeling

Year:

2020

Language:

english

File:

PDF, 1.15 MB

english, 2020

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