Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 10

Results: 52

Effect of hydrostatic pressure on the structural, elastic, and optoelectronic properties of vacancy-ordered double perovskite Cs2PdBr6.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05333-2

By:

Zhao, Xian-Hao;
Wang, Fang;
Hu, De-Yuan;
Lu, Li-Min;
Li, Li;
Tang, Tian-Yu;
Tang, Yan-Lin

Publication type:

Article

Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05332-3

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Mary, Yohannan Shyma;
Acharjee, Nivedita;
Churchill, David G.

Publication type:

Article

ZORA Gaussian basis sets for Fr, Ra, and Ac.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05331-4

By:

Neto, Antônio Canal;
Jorge, Francisco Elias;
Gomes, Thieberson

Publication type:

Article

Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.

Published in:

2022

By:

Mo, Yirong;
Danovich, David;
Shaik, Sason

Publication type:

Correction Notice

Thermal decomposition mechanisms of energetic CL-20-based co-crystals: quantum molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05327-0

By:

Tang, Li;
Zhu, Weihua

Publication type:

Article

Cu12@Au30Ag12: a magnetic pentakis icosidodecahedron molecule with core–shell configuration.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05325-2

By:

Chen, Zhaohua;
Xie, Zun

Publication type:

Article

Molecular dynamics simulation of minor Zr addition on short and medium-range orders of Cu-Zr metallic glass.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05324-3

By:

Cao, Xianying;
Sun, Minhua

Publication type:

Article

Design of graphene and nanotubes from aromatic compounds: a theoretical study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05322-5

By:

Lateef, Asaad Ali;
Obayes, Hasan R.

Publication type:

Article

Investigation of the deformation behavior and mechanical characteristics of polycrystalline chromium–nickel alloys using molecular dynamics.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05321-6

By:

Bui, Thi-Xuyen;
Fang, Te-Hua;
Lee, Chun-I

Publication type:

Article

Nanoindentation characteristics of nanocrystalline B2 CuZr shape memory alloy via large-scale atomistic simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05320-7

By:

Zhang, Yuhang;
Xu, Jianfei;
Hu, Yiqun;
Li, Jiejie;
Ding, Suhang;
Xia, Re

Publication type:

Article

A multiscale ONIOM study of the buckminsterfullerene (C60) Diels–Alder reaction: from model design to reaction path analysis.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05319-0

By:

Isamura, Bienfait Kabuyaya;
Lobb, Kevin Alan

Publication type:

Article

In silico elucidation of the interactions of thymoquinone analogues with phosphatase and tensin homolog (PTEN).

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05318-1

By:

Hokmabady, Leila;
Fani, Najmeh

Publication type:

Article

A mechanism study of sodium dodecylbenzene sulfonate on oil recovery: effect of branched chain structure.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05317-2

By:

Wang, Shiyan;
Guo, Huiying;
Wang, Bei;
Liu, Sai;
Yuan, Shundong

Publication type:

Article

Structural insights into the inhibition of the nsP2 protease from Chikungunya virus by molecular modeling approaches.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05316-3

By:

Rabelo, Vitor Won-Held;
de Palmer Paixão, Izabel Christina Nunes;
Abreu, Paula Alvarez

Publication type:

Article

Recognition of Aβ oligomer by LilrB2 acceptor: a tetracoordinated zipper mechanism.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05315-4

By:

Ma, Xiaohong;
Mei, Jinfei;
Gao, Wenqi;
Xu, Wen;
Ahmad, Sajjad;
Ai, Hongqi

Publication type:

Article

GCMC and electronic evaluation of pesticide capture by IRMOF systems.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05314-5

By:

Rodrigues, Nailton Martins;
de Souza, Matheus Figueiredo;
dos Santos Politi, José Roberto;
Martins, João Batista Lopes

Publication type:

Article

Non-radiative deactivation of excited cytosine: probing of different DFT functionals and basis sets in solvents with different polarity.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05313-6

By:

Cherneva, T. D.;
Todorova, M. M.;
Bakalska, R. I.;
Horkel, E.;
Delchev, V. B.

Publication type:

Article

Investigating structural, electronic, magnetic, and optical properties of Co-doped and Co-X (X = Fe, Mn) co-doped MoS2 for optoelectronic applications.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05312-7

By:

Khan, M. Junaid Iqbal;
Liu, Juan;
Latif, Abid;
Majeed, Iqra;
Ullah, Hamid;
Asghar, Mazia;
Ahmad, Javed

Publication type:

Article

Theoretical study on a series of naphthalimide-contained two-photon fluorescent hypochlorite probe targeting endoplasmic reticulum: response mechanism and receptor effect.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05311-8

By:

Zhang, Aohan;
Luan, Ni;
Wang, Wenjie;
Leng, Jiancai;
Zhang, Yujin

Publication type:

Article

Epicatechin analogues may hinder human parainfluenza virus infection by inhibition of hemagglutinin neuraminidase protein and prevention of cellular entry.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05310-9

By:

Bhasin, Sidharth;
Nadar, Megh;
Hasija, Yasha

Publication type:

Article

Virtual screening and molecular dynamic study of potential new binders to mTOR.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05309-2

By:

Botelho, Fernanda D.;
Nepovimova, Eugenie;
Kamil, Kuca;
Franca, Tanos C. C.

Publication type:

Article

Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05308-3

By:

Fonseca, Giovana V.;
Fernandes, Gabriel F. S.;
Machado, Francisco B. C.;
Ferrão, Luiz F. A.

Publication type:

Article

Modelling the adsorption on oxidized carbon nanotubes using a statistical mechanics approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05307-4

By:

Alves, Márcio Oliveira;
Ortega, Paulo Fernando Ribeiro;
Carvalho, Felipe Silva;
Braga, João Pedro

Publication type:

Article

Thermal rectification in ultra-narrow hydrogen functionalized graphene: a non-equilibrium molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05306-5

By:

Sharifi, Marjan;
Heidaryan, Ehsan

Publication type:

Article

A computational study on acetaminophen drug complexed with Mn+, Fe2+, Co+, Ni2+, and Cu+ ions: structural analysis, electronic properties, and solvent effects.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05305-6

By:

Alirezapour, Fahimeh;
Bamdad, Kourosh;
Khanmohammadi, Azadeh;
Ebrahimi, Narjes

Publication type:

Article

Reactions of Ru(III)-drugs KP1019 and KP418 with guanine, 2′-deoxyguanosine and guanosine: a DFT study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05304-7

By:

Shah, Pramod Kumar;
Jena, Nihar R.;
Shukla, Pradeep Kumar

Publication type:

Article

Mechanical properties of multi-walled beryllium-oxide nanotubes: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05303-8

By:

Rostamiyan, Yaser;
Shahab, Navid;
Spitas, Christos;
Hamed Mashhadzadeh, Amin

Publication type:

Article

A drug repurposing endeavor to discover a multi-targeting ligand against RhlR and LasR proteins from opportunistic human pathogen Pseudomonas aeruginosa.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05301-w

By:

Chowdhury, Nilkanta;
Bagchi, Angshuman

Publication type:

Article

Theoretical analysis of the effects of counterions on the supramolecular arrangement of sulfamethoxazole.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05300-x

By:

Morais, Álice C. B.;
Borges, Igor D.;
Rodrigues, João P. M.;
Aguiar, Antônio S. N.;
Dias, Lucas D.;
Camargo, Ademir J.;
Martins, José L. R.;
Oliveira, Solemar S.;
Napolitano, Hamilton B.

Publication type:

Article

The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05299-1

By:

Su, Yi-Yu;
Liu, Xue-Chen;
Zhou, Wen-Xuan;
Ao, Yu;
Fan, Dai-He;
Tang, Bin;
Hong, Dan;
Liu, Qi-Jun

Publication type:

Article

Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05298-2

By:

Chen, Cong;
Zhou, Xiang-Hui;
Cheng, Wa;
Peng, Yan-Fen;
Yu, Qi-Ming;
Tan, Xiang-Duan

Publication type:

Article

Computational discovery of novel inhibitory candidates targeting versatile transcriptional repressor MBD2.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05297-3

By:

Çalışkaner, Zihni Onur

Publication type:

Article

The adsorption of NO2, SO2, and O3 molecules on the Al-doped stanene nanotube: a DFT study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05296-4

By:

Karimi, Nafiseh;
Sardroodi, Jaber Jahanbin;
Rastkar, Alireza Ebrahimzadeh

Publication type:

Article

Role of monomolecular water and bimolecular water in IO + CH2O reaction.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05295-5

By:

Zhang, Peng;
He, Bing;
Zhao, Meilian;
Zhang, Yunju

Publication type:

Article

Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05293-7

By:

de Lima, Lucas W.;
de Alcântara Morais, Sara Figueirêdo;
Braga, Ataualpa A. C.

Publication type:

Article

Correction to: Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)‑6‑((2, 3‑dihydroxylnaphthalene) diazenyl)‑1H‑benzoisoquinoline‑1,3‑dione‑based organic solar cell

Published in:

2022

By:

Asogwa, Fredrick C.;
Louis, Hitler;
Ameuru, Umar S.;
Unimuke, Tomsmith O.;
Adegoke, Kayode A.;
Magu, Thomas O.;
Agwamba, Ernest C.

Publication type:

Correction Notice

Structural, vibrational and electronic properties of some tetrel-bonded complexes of the fluorinated methanes methyl fluoride, difluoromethane and fluoroform: an ab initio study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05285-7

By:

Ramasami, Ponnadurai;
Ford, Thomas A.

Publication type:

Article

Kinetic and thermodynamic investigations on the HF elimination reactions from neutral and ionized CF3CH2F.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05282-w

By:

Bonfim, Víctor S. A.;
Baptista, Leonardo;
Oliveira, Daniel A. B.;
Honda, Diego E.;
Santos, Antônio C. F.

Publication type:

Article

The effect of positional disorder and the Beer-Lambert law in organic photovoltaics: A kinetic Monte Carlo simulation analysis.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05280-y

By:

Reis, Renata Lopes;
Filho, Demétrio A. da Silva

Publication type:

Article

DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analyses.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05279-5

By:

Mahmood, Evan Abdulkareem;
Poor Heravi, Mohammad Reza;
Khanmohammadi, Azadeh;
Mohammadi-Aghdam, Sarvin;
Ebadi, Abdol Ghaffar;
Habibzadeh, Sepideh

Publication type:

Article

Drilling accurate nanopores for biosensors by energetic multi-wall carbon nanotubes: a molecular dynamics investigation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05276-8

By:

Li, Changsheng;
Wang, Zilin;
Ma, Lei

Publication type:

Article

Infrared intensities of (B6C)2-: a true challenge for DFT methods.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05275-9

By:

Richter, Wagner E.;
Duarte, Leonardo J.

Publication type:

Article

Adsorption mechanisms of different toxic molecular gases on intrinsic C2N and Ti-C2N-V monolayer: a DFT study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05273-x

By:

Liu, Yan;
Guo, Lifen

Publication type:

Article

Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05267-9

By:

Porto, Caio M.;
Barros, Gabriel de A.;
Santana, Lucas C.;
Moralles, Ana C.;
Morgon, Nelson H.

Publication type:

Article

Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05264-y

By:

Kim, Song-Ae;
Jong, Yu-Chol;
Kang, Myong-Su;
Yu, Chol-Jun

Publication type:

Article

Machine learning the frontier orbital energies of SubPc based triads.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05262-0

By:

Storm, Freja E.;
Folkmann, Linnea M.;
Hansen, Thorsten;
Mikkelsen, Kurt V.

Publication type:

Article

Computational insights into the differentiated binding affinities of Myc, Max, and Omomyc dimers to the E-boxes of DNA.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05261-1

By:

Dai, Yuxin;
Zhang, Jinyuan;
Wang, Yinchuan;
Liu, Linlin;
Gao, Jian

Publication type:

Article

A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05231-7

By:

Lai, Hien T. T.;
Nguyen, Ly H.;
Phan, Anh D.;
Kranjc, Agata;
Nguyen, Toan T.;
Nguyen-Manh, Duc

Publication type:

Article

Mechanistic insight into the tautomerization of histidine initiated by water-catalyzed N–H and C–H cleavages.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05222-8

By:

Zhu, Xueying;
Chen, Zijiao;
Ai, Hongqi

Publication type:

Article

Computational study of the relative stability of some glass-ionomer cement-forming molecules.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05211-x

By:

Gaviria, Jair;
Quijano, Silvia;
Quijano, Jairo;
Ruiz, Pablo

Publication type:

Article