Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be (English)
- New search for: de Jesus, Guilherme Carlos Carvalho
- New search for: Costa, Caio Vinícius Sousa
- New search for: de Macedo, Luiz Guilherme Machado
- New search for: de Oliveira Neto, Pedro Henrique
- New search for: Pirani, Fernando
- New search for: Gargano, Ricardo
- New search for: de Jesus, Guilherme Carlos Carvalho
- New search for: Costa, Caio Vinícius Sousa
- New search for: de Macedo, Luiz Guilherme Machado
- New search for: de Oliveira Neto, Pedro Henrique
- New search for: Pirani, Fernando
- New search for: Gargano, Ricardo
In:
Journal of Molecular Modeling
: Computational Chemistry - Life Science - Advanced Materials - New Methods
;
29
, 6
;
2023
- Article (Journal) / Electronic Resource
-
Title:Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be
-
Additional title:J Mol Model
-
Contributors:de Jesus, Guilherme Carlos Carvalho ( author ) / Costa, Caio Vinícius Sousa ( author ) / de Macedo, Luiz Guilherme Machado ( author ) / de Oliveira Neto, Pedro Henrique ( author ) / Pirani, Fernando ( author ) / Gargano, Ricardo ( author )
-
Published in:Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods ; 29, 6
-
Publisher:
- New search for: Springer Berlin Heidelberg
-
Place of publication:Berlin/Heidelberg
-
Publication date:2023-06-01
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Keywords:
-
Source:
Table of contents – Volume 29, Issue 6
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.
-
Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics studyFerino-Pérez, Anthuan / Portorreal, Queiroz / Gamboa-Carballo, Juan J. / Minofar, Babak / Gaspard, Sarra / Jaúregui-Haza, Ulises J. et al. | 2023
-
In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9Ali, Aarif / Mir, Gh Jeelani / Ayaz, Aadil / Maqbool, Illiyas / Ahmad, Sheikh Bilal / Mushtaq, Saima / Khan, Altaf / Mir, Tahir Maqbool / Rehman, Muneeb U. et al. | 2023
-
Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Bede Jesus, Guilherme Carlos Carvalho / Costa, Caio Vinícius Sousa / de Macedo, Luiz Guilherme Machado / de Oliveira Neto, Pedro Henrique / Pirani, Fernando / Gargano, Ricardo et al. | 2023
-
Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) SimulationHang, Gui-Yun / Lu, Chao / Wang, Jin-Tao / Xue, Hai-Jian / Wang, Tao / Yu, Wen-Li / Shen, Hui-Ming et al. | 2023
-
Theoretical study on the influence of different solvents on the growth morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF)Liang, Yanting / Luo, Yiming / Gou, Ruijun / Yuan, Xiaofeng / Guo, Qianjin / Chen, Yahong / Zhang, Shuhai et al. | 2023
-
Molecular docking and dynamic simulations of quinoxaline 1,4-di-N-oxide as inhibitors for targets from Trypanosoma cruzi, Trichomonas vaginalis, and Fasciola hepaticaGonzález-González, Alonzo / Méndez-Álvarez, Domingo / Vázquez-Jiménez, Lenci K. / Delgado-Maldonado, Timoteo / Ortiz-Pérez, Eyra / Paz-González, Alma D. / Bandyopadhyay, Debasish / Rivera, Gildardo et al. | 2023
-
Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics studyJunqueira, Geórgia Maria A. / Ballester, Maikel Y. / Nascimento, Marco Antonio Chaer et al. | 2023
-
Armchair silicon carbide nanoribbon for potential anode material in lithium-ion batteries (LIBs)Kumar, Madhu Raj / Singh, Sangeeta et al. | 2023
-
Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic propertiesNekoei, A.-Reza / Haghgoo, Sanaz / Hamzekhani, Zahra Hamzavi et al. | 2023
-
Theoretical study of cis–trans isomer of 2-hydroxy-5-methyl-2ʹ-nitroazobenzene: DFT insightNainggolan, Fernando et al. | 2023
-
Atomistic simulation of the effect of porosity on shock response of nanoporous goldWu, Cheng-Da / Hong, Guan-Wen et al. | 2023
-
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculationsCaid, Messaoud / Rached, Youcef / Rached, Djamel / Rached, Habib et al. | 2023
-
Molecular design and theoretical study of oxadiazole-bifurazan derivativesChen, Jun / Xu, Jiani / Xiao, Tingting / Zhao, Meihua / Cao, Jun / Ma, Peng / Ma, Congming et al. | 2023
-
Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of DAF:ADNP co-crystalTang, Li / Zhu, Weihua et al. | 2023
-
Comparative structural study of selective and non-selective NSAIDs against the enzyme cyclooxygenase-2 through real-time molecular dynamics linked to post-dynamics MM-GBSA and e-pharmacophores mappingGanai, Shabir Ahmad / Rajamanikandan, Sundararaj / Shah, Basit Amin / Lone, Asif / Arwa, Faieza / Malik, Firdose Ahmad et al. | 2023
-
Theoretical study on the adsorption and oxidation of glucose on Au(111) surfaceWang, Yingying / Liu, Zhanna / Sun, Hainan / Yu, Zhan / Zhong, Wenhui et al. | 2023
-
Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico studyPatel, Simran / Hasan, Haydara / Umraliya, Divyesh / Sanapalli, Bharat Kumar Reddy / Yele, Vidyasrilekha et al. | 2023
-
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materialsKumari, Sunita / Kamlesh, Peeyush Kumar / Kumari, Lalit / Kumar, Sudhir / Kumari, Sarita / Singh, Rashmi / Gupta, Rajeev / Chauhan, Manendra S. / Rani, Upasana / Verma, Ajay Singh et al. | 2023
-
Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamicsLourenço, Ana Carolina M. / Santin, Lauriane G. / Fajemiroye, James O. / Oliveira, Solemar S. / Napolitano, Hamilton B. et al. | 2023
-
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, $ NO_{2} $, and $ NH_{3} $ adsorbing: a DFT studyMollaamin, Fatemeh / Monajjemi, Majid et al. | 2023
-
Modeling stoichiometric and oxygen defective TiO2 anatase bulk and (101) surface: structural and electronic properties from hybrid DFTWang, Zihan / Labat, Frédéric et al. | 2023
-
Identification of natural diterpenes isolated from Azorella species targeting dispersin B using in silico approachesRasul, Hezha O. / Sabir, Dana Khdr / Aziz, Bakhtyar K. / Guillermo Salgado, M / Mendoza-Huizar, L. H. / Belhassan, Assia / Candia, Lorena Gerli / Villada, Wilson Cardona / Thomas, Noel Vinay / Ghafour, Dlzar D. et al. | 2023
-
Molecular dynamics–based structural insights of the first putative endoglucanase, PsGH5A of glycoside hydrolase family 5 from Pseudopedobacter saltansGavande, Parmeshwar Vitthal / Goyal, Arun et al. | 2023
-
Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin filmsMeng, Xiangrui / Wang, Shougang / Yu, Yinsheng / Gong, Pengzhen et al. | 2023
-
Mechanical properties of hydrogenated ψ-grapheneLiu, Lizhao / Jiao, Lei / Huang, Xiaoming et al. | 2023
-
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemaseKumar, Ankit / Singh, Ekampreet / Jha, Rajat Kumar / Khan, Rameez Jabeer / Jain, Monika / Varshney, Sudeep / Muthukumaran, Jayaraman / Singh, Amit Kumar et al. | 2023
-
Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2Ribeiro, Rayssa / Botelho, Fernanda D. / Pinto, Amanda M. V. / La Torre, Antonia M. A. / Almeida, Joyce S. F. D. / LaPlante, Steven R. / Franca, Tanos C. C. / Veiga-Junior, Valdir F. / dos Santos, Marcelo C. et al. | 2023
-
Correction to: In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatmentMahdian, Soodeh / Zarrabi, Mahboobeh / Moini, Ashraf / Shahhoseini, Maryam / Movahedi, Monireh et al. | 2023
-
Molecular dynamics simulation and experimental investigation of mechanical properties of calcium carbonate and graphene reinforced polylactic acid nanocompositesZehir, Burçak / Boga, Cem / Seyedzavvar, Mirsadegh et al. | 2023