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Volume 26; Issue 10
Main
Journal of Molecular Modeling
Volume 26; Issue 10
Journal of Molecular Modeling
Volume 26; Issue 10
1
A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications
Bagheri Novir, Samaneh
,
Aram, Mohammad Reza
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.03 MB
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2020
2
A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al)
Hou, Xiufang
,
Ren, Yuxin
,
Fu, Feng
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.53 MB
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2020
3
Computational study of the thermal decomposition of some oxypropenes
Ruiz, Pablo
,
Quijano, Jairo
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 452 KB
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2020
4
Ïâringâhole bond around difluoroethyne: stabilization of hydrogen bonding cyclohexamer and dicyclohexamer of ammonia molecules
Lü, Lei
,
Liu, Ju
,
Wang, Hui
,
Jin, Wei Jun
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.18 MB
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2020
5
Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen)
Li, Hui
,
Guan, Qiuping
,
Jia, Zishang
,
Wang, Xueye
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.47 MB
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2020
6
First-principles studies of HF and HCl adsorption over graphene
Ran, Jiwei
,
Hao, Xingguang
,
Li, Kai
,
Wang, Chi
,
Song, Xin
,
Sun, Xin
,
Ning, Ping
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.09 MB
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2020
7
Do weak interactions affect the biological behavior of DNA? A DFT study of CpG islandâlike chains
Gutiérrez-Flores, Jorge
,
Hernández-Lemus, Enrique
,
Cortés-Guzmán, Fernando
,
Ramos, Estrella
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.67 MB
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2020
8
In silico studies on the interaction of phage displayed biorecognition element (TFQAFDLSPFPS) with the structural protein VP28 of white spot syndrome virus
Jamalpure, Snehal
,
Panditrao, Gauri
,
Kulabhusan, Prabir Kumar
,
Hameed, A. S. Sahul
,
Paknikar, K. M.
,
Joshi, Manali
,
Rajwade, J. M.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.31 MB
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2020
9
Quasi-planar B36 boron cluster: a new potential basis for ammonia detection
Wang, Zhongqu
,
Li, Yingji
,
Sheng-Jiang, Gan
,
Jing-Hui, Li
,
Mei, Xiaoyu
,
Rastegar, Somayeh F.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.32 MB
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2020
10
Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol
Hema,
,
Bhatt, Tara
,
Pant, Tarun
,
Dhondiyal, Charu Ch.
,
Rana, Meenakshi
,
Chowdhury, Papia
,
Joshi, G. C.
,
Arya, Pratibha
,
Tiwari, Himani
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.65 MB
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2020
11
Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts
Kovalenko, Andriy
,
Neburchilov, Vladimir
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.67 MB
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2020
12
Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil anticancer drugs
Mahboobi, Tahereh
,
Zardoost, Mohammad Reza
,
Toosi, Mohammad Reza
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.41 MB
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2020
13
DFT calculation of hydrothermal mechanism on preparation of MoS2
Huang, He
,
Liu, Na
,
Wang, Xueying
,
Luo, Qinglong
,
Huang, Xueli
,
Wang, Xuefeng
,
Zhong, Mei
,
Zhang, Hongyu
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 790 KB
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2020
14
DFT and molecular docking studies of self-assembly of sulfone analogues and graphene
Al-Otaibi, Jamelah S.
,
Almuqrin, Aljawhara H.
,
Mary, Y. Sheena
,
Mary, Y. Shyma
,
Alsenoy, C. Van
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 773 KB
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2020
15
Sensing and monitoring of edifenphos molecules based on the quantum chemical approach
Zhang, Jingyu
,
Wu, Jingbin
,
Wu, Liang
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.02 MB
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2020
16
Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding
Zhang, Qihua
,
Smalley, Adam
,
Zhu, Zhengdan
,
Xu, Zhijian
,
Peng, Cheng
,
Chen, Zhaoqiang
,
Yao, Guangmin
,
Shi, Jiye
,
Zhu, Weiliang
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 5.25 MB
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2020
17
User-friendly interface for fast and easy construction of Dalton input files
Holk, Karin
,
Vishart, Andreas L.
,
Mikkelsen, Kurt V.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.58 MB
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2020
18
Adsorption of acetylsalicylic acid on the aluminum nitride nanotube in both gas and solvent medium: a DFT study
Xiao, Minzhi
,
Liu, Peng
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.27 MB
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2020
19
Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations
Bueno, Otto V. M.
,
BenÃtez, J. J.
,
San-Miguel, Miguel A.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 7.24 MB
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2020
20
Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis
Abbiche, Khalid
,
Acharjee, Nivedita
,
Salah, Mohammed
,
Hilali, Mustapha
,
Laknifli, Abdelatif
,
Komiha, Najia
,
Marakchi, Khadija
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.50 MB
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2020
21
Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach
Gutiérrez, Alvaro
,
Ferreira, Glaucio Monteiro
,
Machuca, Juan
,
Venthur, Herbert
,
Feres, Fausto
,
Hirata, Mario Hirouyki
,
Hirata, Rosario Dominguez Crespo
,
Cerda, Alvaro
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.60 MB
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2020
22
Effects of heteroatoms in Ï-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCsâ applications
Deogratias, Geradius
,
Al-Qurashi, Ohoud S.
,
Wazzan, Nuha
,
Pogrebnaya, Tatiana
,
Pogrebnoi, Alexander
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.37 MB
Your tags:
2020
23
PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids
Tao, Yunwen
,
Zou, Wenli
,
Nanayakkara, Sadisha
,
Kraka, Elfi
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.45 MB
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2020
24
On polarization functions for Gaussian basis sets
Maringolo, Milena Palhares
,
Tello, Ana Cristina Mora
,
Guimarães, Amanda Ribeiro
,
Alves, Júlia Maria Aragon
,
das Chagas Alves Lima, Francisco
,
Longo, Elson
,
da Silva, Albérico Borges Ferreira
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 252 KB
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2020
25
Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study
Nosheen, Bushra
,
Perveen, Fouzia
,
Ashraf, Zaman
,
Bais, Abdul
,
Noor, Tayyaba
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.50 MB
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2020
26
Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study
Issa, Ali Abdullah
,
Obayes, Hasan R.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.22 MB
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2020
27
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study
Doust Mohammadi, Mohsen
,
Abdullah, Hewa Y.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 3.60 MB
Your tags:
2020
28
Spherical harmonics representation of the potential energy surface for the H2â¯H2 van der Waals complex
Barreto, Patricia R. P.
,
Cruz, Ana Claudia P. S.
,
Euclides, Henrique O.
,
Albernaz, Alessandra F.
,
Correa, Eberth
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.25 MB
Your tags:
2020
29
Modulation of benzofuran structure as a fluorescent probe to optimize linear and nonlinear optical properties and biological activities
Krawczyk, PrzemysÅaw
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.32 MB
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2020
30
Heteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs
NikoliÄ, Jelena ÄurÄeviÄ
,
ÄorÄeviÄ, SlaÄana
,
RadenkoviÄ, Slavko
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.70 MB
Your tags:
2020
31
Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study
Boucenina, Seddik
,
Belkhiri, Lotfi
,
Meskaldji, Samir
,
Linguerri, Roberto
,
Chambaud, Gilberte
,
Boucekkine, Abdou
,
Hochlaf, Majdi
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.51 MB
Your tags:
2020
32
Probing the electronic structures and properties of neutral and charged FeSin(â1,0,+1) (nâ=â1â6) clusters using ccCA theory
Lu, Jun
,
Lu, Qinghua
,
Yang, Jucai
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.27 MB
Your tags:
2020
33
The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation
Kuduk-Jaworska, Janina
,
JaÅski, Jerzy J.
,
Roszak, Szczepan
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.30 MB
Your tags:
2020
34
Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study
Freindorf, Marek
,
Kraka, Elfi
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.27 MB
Your tags:
2020
35
The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH2PO4) from first principle calculations
Hong, Dan
,
Zeng, Wei
,
Yang, Ning
,
Tang, Bin
,
Liu, Qi-Jun
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.99 MB
Your tags:
2020
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