Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations (English)
- New search for: Li, Wei
- New search for: Zhao, Tinghu
- New search for: Li, Wei
- New search for: Zhao, Tinghu
In:
Journal of Molecular Modeling
: Computational Chemistry - Life Science - Advanced Materials - New Methods
;
29
, 10
;
2023
- Article (Journal) / Electronic Resource
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Title:Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations
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Additional title:J Mol Model
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Contributors:Li, Wei ( author ) / Zhao, Tinghu ( author )
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Published in:Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods ; 29, 10
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Publisher:
- New search for: Springer Berlin Heidelberg
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Place of publication:Berlin/Heidelberg
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Publication date:2023-10-01
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 29, Issue 10
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Adsorption of Ca on borophene for potential anode for Ca-ion batteriesLi, Xian / Li, Yanze / Wang, Yijun et al. | 2023
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Theoretical investigation of anion perfluorocubaneMartins, Guilherme Ferreira / Castro, Thiago Sampaio / Ferreira, Daví Alexsandro Cardoso et al. | 2023
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Adsorptive separation of $ CH_{4} $, $ H_{2} $, $ CO_{2} $, and $ N_{2} $ using fullerene pillared graphene nanocomposites: Insights from molecular simulationsMert, Humeyra / Deniz, Celal Utku / Baykasoglu, Cengiz et al. | 2023
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Information theory and thermodynamic properties of diatomic molecules using molecular potentialOnyeaju, M. C. / Omugbe, E. / Onate, C. A. / Okon, I. B. / Eyube, E. S. / Okorie, U. S. / Ikot, A. N. / Ogwu, D. A. / Osuhor, P. O. et al. | 2023
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Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticlesZeinalipour-Yazdi, Constantinos D. / Pullman, David P. et al. | 2023
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Examining O2 adsorption on pristine and defective popgraphene sheets: A DFT studyMartins, David A. F. / Lima, Kleuton A. / Monteiro, Fábio F. / Pereira, Marcelo L. / Ribeiro, Luiz A. / Macedo-Filho, Antonio et al. | 2023
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The reaction of pristine and Rh-doped $ SnO_{2} $ clusters with acetone: Application of Evans–Polanyi principle to transition state theoryAbdulsattar, Mudar Ahmed et al. | 2023
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First-principles study on α/β/γ-$ FeB_{6} $ monolayers as potential gas sensor for $ H_{2} $S and $ SO_{2} $Wang, Chao / Zhang, Yuhang / Huang, Rongfang / Wei, Xueqian / Zhao, Xiaoxiao / Geng, Shiyi / Xue, Yuxin / Hou, Jianhua / Duan, Qian et al. | 2023
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Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster modelHuyen, Duong Thi / Bui, Thanh Q. / Si, Nguyen Thanh / Nhat, Pham Vu / Quy, Phan Tu / Nhung, Nguyen Thi Ai et al. | 2023
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Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issuesSitha, Sanyasi et al. | 2023
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Hydrogen production and storage through adsorption and dissociation of $ H_{2} $O on pristine and functionalized SWCNT: a DFT approachAleem, Aqsa / Perveen, Fouzia et al. | 2023
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Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computationsLi, Wei / Zhao, Tinghu et al. | 2023
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Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysisCruz, Állefe Barbosa / de Brito, Lívia Gabriela / Leal, Paulo Vitor Brandão / dos Santos Ramos, Welyson Tiano / Pereira, Douglas Henrique et al. | 2023
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Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics studyMeltonyan, Ashot V. / Poghosyan, Armen H. / Sargsyan, Serzhik H. et al. | 2023
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Correction to: Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studiesMirmajidi, Seyedeh Habibeh / Irajie, Cambyz / Savardashtaki, Amir / Negahdaripour, Manica / Nezafat, Navid / Ghasemi, Younes et al. | 2023
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Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cellsEL Mhamedi, Imane / EL Malki, Zakaria / EL Karkri, Anass / Bouachrine, Mohammed et al. | 2023
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A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporinSales, Thaís A. / Ferreira, Leonardo V. F. / Nogueira, Artur G. / Ramalho, Teodorico C. et al. | 2023
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Rational design of co-ordination compounds in combination of bipyridine type of ligands and group 7 metal (M = Mn, Re) for photoCORM: a DFT studySeth, Ritu / Singh, Ajeet et al. | 2023
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Probing interaction of atherogenic lysophosphatidylcholine with functionalized graphene nanosheets: theoretical modelling and experimental validationPanigrahi, Abhishek R. / Yadav, Pooja / Beura, Samir K. / Singh, Jyoti / Dastider, Saptarshi G. / Singh, Sunil K. / Mondal, Krishnakanta et al. | 2023
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The inhibitory mechanism of echinacoside against Staphylococcus aureus Ser/Thr phosphatase Stp1 by virtual screening and molecular modelingXie, Peng / Gao, Yue / Wu, Chenqi / Li, Xuenan / Yang, Yanan et al. | 2023
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Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coatingChen, Weihua / Liu, Yanjie / Qu, Dingfeng / Zheng, Min / Lang, Qifa / Zhu, Shengyu / Zhu, Zongxiao et al. | 2023
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Experimental and theoretical study of the cytosine tautomerism through excited statesCherneva, Tsvetina D. / Todorova, Mina M. / Bakalska, Rumyana I. / Shterev, Ivan G. / Horkel, Ernst / Delchev, Vassil B. et al. | 2023
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N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlookNagarajan, V. / Ramesh, R. / Chandiramouli, R. et al. | 2023
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Prediction of control temperature and emergency temperature of monadic/binary aromatic nitro compounds by quantitative structure-property relationship: correlation study of self-accelerating decomposition temperature in thermal hazard assessmentQin, Chuanrui / Dang, Mengtao / Meng, Yifei / Zhao, Dongfeng et al. | 2023
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On the CO2 adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT studySantos, Emanuel J. A. / Giozza, William F. / de Souza Júnior, Rafael T. / Nepomuceno Cavalcante, Neymar J. / Ribeiro Júnior, Luiz A. / Lopes Lima, Kleuton A. et al. | 2023
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Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitalsWang, Zhi-yao / Fang, Zhi-gang / Liu, Li-e / Wu, Ting-hui et al. | 2023
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Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskitesRani, Upasana / Kamlesh, Peeyush Kumar / Joshi, Tarun Kumar / Singh, Rashmi / Al-Qaisi, Samah / Gupta, Rajeev / Kumar, Tanuj / Verma, Ajay Singh et al. | 2023
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Electronic structure and photophysical properties of some promising organic molecules for organic solar cellsUzun, Kübra Karaoğlu / Sayın, Serkan / Çevik, Uğur et al. | 2023