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Volume 26; Issue 1
Main
Journal of Molecular Modeling
Volume 26; Issue 1
Journal of Molecular Modeling
Volume 26; Issue 1
1
First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors
Singh, Paramjot
,
Randhawa, Deep Kamal Kaur
,
Tarun,
,
Choudhary, B.C.
,
Walia, Gurleen Kaur
,
Kaur, Navjot
Journal:
Journal of Molecular Modeling
Year:
2020
Language:
english
File:
PDF, 6.39 MB
Your tags:
english, 2020
2
Ab initio studies of adsorption of Haloarenes on Heme group
Suresh, Rahul
,
Shankar, R.
,
Vijayakumar, S.
Journal:
Journal of Molecular Modeling
Year:
2020
Language:
english
File:
PDF, 5.31 MB
Your tags:
english, 2020
3
Correction to: A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative
Mao, Xin
,
Wang, Sufan
,
Shang, Yongjia
Journal:
Journal of Molecular Modeling
Year:
2020
Language:
english
File:
PDF, 600 KB
Your tags:
english, 2020
4
Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials
Wang, Xiuyan
,
Zhang, Xintong
,
Song, Yufei
,
Xu, Zhanlin
,
Meng, Yuxi
,
Li, Butong
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 341 KB
Your tags:
2020
5
Structural and electronic properties of a CN fullerene with N = 20, 60, 80, 180, and 240
Dass, Devi
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 690 KB
Your tags:
2020
6
Amyloid beta oligomers: how pH influences over trimer and pentamer structures?
Paredes-Rosan, Carla A.
,
Valencia, Diego E.
,
Barazorda-Ccahuana, Haruna L.
,
Aguilar-Pineda, Jorge A.
,
Gómez, Badhin
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.84 MB
Your tags:
2020
7
Fullerene C60 containing porphyrin-like metal center as drug delivery system for ibuprofen drug
Alipour, Elham
,
Alimohammady, Farzaneh
,
Yumashev, Alexei
,
Maseleno, Andino
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.43 MB
Your tags:
2020
8
How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants
Witwicki, Maciej
,
Walencik, Paulina K.
,
Jezierska, Julia
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 842 KB
Your tags:
2020
9
Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis
Gassoumi, Bouzid
,
Chaabene, Marwa
,
Ghalla, Houcine
,
Chaabane, Rafik Ben
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.43 MB
Your tags:
2020
10
Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study
Miao, Feng
,
Cheng, Xinlu
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.56 MB
Your tags:
2020
11
A computational study of anisotropic charge transport in air-stable fluorinated benzobisbenzothiophene (FBBBT) derivatives
Sahoo, Smruti Ranjan
,
Sharma, Sagar
,
Sahu, Sridhar
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 1.78 MB
Your tags:
2020
12
A quantum chemical perspective on the potency of electron donors and acceptors in pnicogen bonds (AS...N, P...N, N...N)
Palanisamy, Deepa
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 5.23 MB
Your tags:
2020
13
First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors
Singh, Paramjot
,
Randhawa, Deep Kamal Kaur
,
Tarun,
,
Choudhary, B.C.
,
Walia, Gurleen Kaur
,
Kaur, Navjot
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 6.39 MB
Your tags:
2020
14
Ab initio studies of adsorption of Haloarenes on Heme group
Suresh, Rahul
,
Shankar, R.
,
Vijayakumar, S.
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 5.31 MB
Your tags:
2020
15
Correction to: A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative
Mao, Xin
,
Wang, Sufan
,
Shang, Yongjia
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 600 KB
Your tags:
2020
16
Water dimer isomers: interaction energies and electronic structure
Ghosh, Sourav Ranjan
,
Debnath, Bhaswati
,
Jana, Atish Dipankar
Journal:
Journal of Molecular Modeling
Year:
2020
File:
PDF, 2.76 MB
Your tags:
2020
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