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Volume 26; Issue 8
Main
Journal of Molecular Modeling
Volume 26; Issue 8
Journal of Molecular Modeling
Volume 26; Issue 8
1
Approximate energy spectra of improved generalized Mobius square potential (IGMSP) for some diatomic hydride molecules
Okorie, Uduakobong S.
,
Ikot, Akpan N.
,
Chukwuocha, Ephraim O.
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.38 MB
Vos balises:
2020
2
A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires
Ajori, S.
,
Parsapour, H.
,
Ansari, R.
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 6.42 MB
Vos balises:
2020
3
Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride
Sagar, T. Chaitanya
,
Chinthapenta, Viswanath
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.86 MB
Vos balises:
2020
4
Inverse in silicoâin vitro fishing of unexpected paroxetine kinase targets from tumor druggable kinome
Zhou, Weiyan
,
Yang, Hongbo
,
Wang, Haifeng
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.31 MB
Vos balises:
2020
5
Novel B-C binary fullerenes following the isolated B4C3 hexagonal pyramid rule
Yan, Miao
,
Tian, Xin-Xin
,
Pei, Ling
,
Ma, Yuan-Yuan
,
Zan, Wen-Yan
,
Mu, Yue-Wen
,
Li, Si-Dian
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 3.34 MB
Vos balises:
2020
6
Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule
Song, Yao-Dong
,
Wang, Qian-Ting
,
Ni, Qiang
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 2.71 MB
Vos balises:
2020
7
Molecular basis of the beta-lactamase protein using comparative modelling, drug screening and molecular dynamics studies to understand the resistance of β-lactam antibiotics
Alazmi, Meshari
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 4.11 MB
Vos balises:
2020
8
Theoretical study of CO2 hydrogenation on Cu surfaces
Wang, Rong
,
Zhu, Beien
,
Zhang, Guiling
,
Gao, Yi
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.65 MB
Vos balises:
2020
9
Modeling of butyric acid recognition by molecular imprinted polyimide
Linh, Cao Nhat
,
Duvanova, Olga V.
,
Yen, Vu Hoang
,
Zyablov, Alexander N.
,
Nesterenko, Pavel N.
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 862 KB
Vos balises:
2020
10
Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na+ and H2O
Zhao, Jin-an
,
Ren, Fu-de
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.66 MB
Vos balises:
2020
11
Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification
SredojeviÄ, DuÅ¡an N.
,
Raju, Rajesh K.
,
Moncho, Salvador
,
BeliÄ, Milivoj R.
,
Brothers, Edward N.
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 2.22 MB
Vos balises:
2020
12
The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li
Narváez, Wilmer Esteban Vallejo
,
RodrÃguez, Luis Daniel SolÃs
,
de la Garza, Cesar Gabriel Vera
,
Fomina, Lioudmila
,
Fomine, Serguei
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 2.30 MB
Vos balises:
2020
13
Effects of L-serine amino acid functionalization on electronic properties of a graphene plane in comparison with oxygen functionalization
Prasert, Kittiya
,
Sutthibutpong, Thana
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.40 MB
Vos balises:
2020
14
Structure-based discovery of small molecule APC-Asef interaction inhibitors: In silico approaches and molecular dynamics simulations
Jadav, Surender Singh
,
Macalino, Stephani Joy Y.
,
Alluri, Ramesh
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 2.97 MB
Vos balises:
2020
15
Dynamic probing of structural evolution for Co50Ni50 metallic glass during pressurized cooling using atomistic simulation
Deshmukh, Akash A.
,
Pal, Snehanshu
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 3.49 MB
Vos balises:
2020
16
Surface dynamics of genomic DNAs upon lowering the pH, in the presence of graphene/AgNPs-based SERS detection platform
Muntean, Cristina M.
,
Dina, Nicoleta E.
,
Biter, Teodor-Lucian
,
Bratu, Ioan
,
CoroÅ, Maria
,
Socaci, Crina
,
Coste, Ana
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.55 MB
Vos balises:
2020
17
Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices
Ahmed, Hind
,
Hashim, Ahmed
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.14 MB
Vos balises:
2020
18
Crystal morphology prediction of 2,2â²,4,4â²,6,6â-hexanitrostilbene (HNS) by molecular scale simulation
Song, Liang
,
Zhao, Feng-Qi
,
Xu, Si-Yu
,
Ju, Xue-Hai
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 3.49 MB
Vos balises:
2020
19
Immobilization of UiO-67 with photochromic spiropyrans: a quantum chemical study
Starikov, Andrey G.
,
Butova, Vera V.
,
Ozhogin, Ilya V.
,
Soldatov, Alexander V.
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 956 KB
Vos balises:
2020
20
Investigation on mechanical behaviors of Cu-Ni binary alloy nanopillars: a molecular dynamics study
Rahman, Mohd Mahfuzur
,
Islam, Md. Shafiqul
,
Anjum, Nafiza
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 3.31 MB
Vos balises:
2020
21
Molecular dynamics simulation of siRNA loading into a nanoemulsion as a potential carrier
Pirhadi, Somayeh
,
Amani, Amir
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 832 KB
Vos balises:
2020
22
Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide
Huang, Xusheng
,
Zhang, Wencheng
,
Wu, Zeyu
,
Li, Honghong
,
Yang, Chengying
,
Ma, Wanru
,
Hui, Ailing
,
Zeng, Qingmei
,
Xiong, Baoyi
,
Xian, Zhaojun
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 2.03 MB
Vos balises:
2020
23
Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride
Chojecki, MichaÅ
,
Lewandowska, Ewa
,
Korona, Tatiana
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.76 MB
Vos balises:
2020
24
Molecular modeling and simulation study of homoserine kinase as an effective leishmanial drug target
Meshram, Rohan J.
,
Shirsath, Akshay
,
Aouti, Snehal
,
Bagul, Kamini
,
Gacche, Rajesh N.
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 4.30 MB
Vos balises:
2020
25
A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma
Guaitoli, Valentina
,
Alvarez-Ginarte, Yoanna MarÃa
,
Montero-Cabrera, Luis Alberto
,
Bencomo-MartÃnez, Alberto
,
Badel, Yoana Pérez
,
Giorgetti, Alejandro
,
Suku, Eda
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 1.71 MB
Vos balises:
2020
26
Theoretical prediction of the impact sensitivities of energetic C-nitro compounds
Chang, Shuang-jun
,
Bai, Hai-long
,
Ren, Fu-de
,
Luo, Xiang-cheng
,
Xu, Jun-Jie
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 930 KB
Vos balises:
2020
27
Insight into natural inhibitors and bridging docking to dynamic simulation against sugar Isomerase (SIS) domain protein
Ahmad, Faisal
,
Shabaz, Zartasha
,
Azam, Syed Sikander
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 6.19 MB
Vos balises:
2020
28
Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study
Haghkhah, Hasty
,
Ghalami Choobar, Behnam
,
Amjad-Iranagh, Sepideh
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 973 KB
Vos balises:
2020
29
Effects of molecular vacancy and ethylenediamine on structural and electronic properties of CH3NO2 surfaces
Bai, Zhi-Xin
,
Zeng, Wei
,
Tang, Bin
,
Fan, Dai-He
,
Liu, Qi-Jun
,
Jiang, Cheng-Lu
,
Chang, Xiang-Hui
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 742 KB
Vos balises:
2020
30
Correction to: Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases
Kundu, Siddhartha
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 133 KB
Vos balises:
2020
31
Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach
Carvalho, F. S.
,
Braga, J. P.
Journal:
Journal of Molecular Modeling
Année:
2020
Fichier:
PDF, 346 KB
Vos balises:
2020
1
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