Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 5

Results: 33

Interpretation of photoelectron spectra of CoGen− (n = 4, 5) clusters by multiconfigurational RASPT2 calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04753-w

By:

Tran, Van Tan;
Tran, Quoc Tri

Publication type:

Article

First-principles calculations of effects of pressure on paramagnetic, ferromagnetic, and antiferromagnetic spin-web Cu3TeO6.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04747-8

By:

Du, Yi-Hua;
Zeng, Wei;
Tang, Bin;
Zhong, Mi;
Liu, Qi-Jun;
Liu, Fu-Sheng;
Ma, Xiao-Juan

Publication type:

Article

The structural, electronic, and optical properties of hydrofluorinated germanene (GeH1-xFx): a first-principles study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04741-0

By:

Kumar, V.;
Santosh, R.;
Sinha, Anita;
Kumar, J.

Publication type:

Article

Molecular modeling and molecular dynamics simulation studies on thyroid hormone receptor from Rattus norvegicus: role of conserved water molecules.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04740-1

By:

Mukherjee, Soumita;
Dasgupta, Subrata;
Adhikari, Utpal;
Panja, Sujit Sankar

Publication type:

Article

Cage-like La4B24 and Core-Shell La4B290/+/− : perfect spherically aromatic tetrahedral metallo-borospherenes.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04739-8

By:

Lu, Xiao-Qin;
Gao, Cai-Yue;
Wei, Zhihong;
Li, Si-Dian

Publication type:

Article

Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04735-y

By:

Shadrack, Daniel M;
Kiruri, Lucy W;
Swai, Hulda;
Nyandoro, Stephen S

Publication type:

Article

Shape transition and coalescence of Au islands on Ag (110) by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04734-z

By:

Eddiai, F.;
Dardouri, M.;
Hassani, A.;
Hasnaoui, A.;
Sbiaai, K.

Publication type:

Article

Computational study of the effect of π-spacers on the optoelectronic properties of carbazole-based organic dyes.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04733-0

By:

Ennehary, Sliman;
Toufik, Hamid;
Lazrak, Malak;
Bouzzine, Si Mohamed;
Lamchouri, Fatima

Publication type:

Article

Partial charges for molecular-mechanical models of heterocyclic compounds: pyridine nitrogen.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04731-2

By:

Nikitin, Alexei;
Chekhov, Vladimir

Publication type:

Article

DFT investigation of solvent, substituent, and catalysis effects on the intramolecular Diels-Alder reaction.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04729-w

By:

Gara, Rayene;
Zouaghi, Mohamed Oussama;
ALshandoudi, Laila Mohammed Humaid;
Arfaoui, Youssef

Publication type:

Article

Thermodynamic stability, structural and electronic properties for the C20-nAln heterofullerenes (n = 1–5): a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04727-y

By:

Hassanpour, Akbar;
Yasar, Semih;
Ebadi, Abdolghaffar;
Ebrahimiasl, Saeideh;
Ahmadi, Sheida

Publication type:

Article

Substitution effects on novel bicyclo[2.2.1]hepta-7-silylenes by DFT.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04726-z

By:

Abedini, Nastaran;
Kassaee, Mohamad Z.

Publication type:

Article

Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C–H···N hydrogen bonds.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04724-1

By:

Ghaffari, Mojtaba;
Masoodi, Hamid Reza;
Bagheri, Sotoodeh

Publication type:

Article

Computational structural, electronic and optical properties of the palmitic acid in its C form.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04752-x

By:

Santos, J. G. S.;
Macedo-Filho, A.;
Silva, A. M.;
de Sousa, F. F.;
Caetano, E. W. S.;
da Silva, M. B.;
Freire, V. N.

Publication type:

Article

Theoretical studies on the mechanism of Pd2+-catalyzed regioselective C-H alkylation of indole with MesICH2CF3OTf.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04773-6

By:

Shi, Yao;
Ma, Hongsheng;
Shao, Jiaxuan;
Deng, Chao

Publication type:

Article

Effects of cholesterol on chlorzoxazone translocation across POPC bilayer.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04777-2

By:

Yuan, Jing;
Meng, Fancui

Publication type:

Article

Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04774-5

By:

Bede, Lucie Affoue;
Koffi, Alain Kouassi;
Beke, Fred-Lawson Ekozias Digre;
Semmeq, Abderrahmane;
Badawi, Michael

Publication type:

Article

The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04767-4

By:

Peng, Xiangyao;
Cheng, Linying;
Jiang, Bangping;
Ji, Shichen;
Shen, Xing-Can;
Williams, David R. M.

Publication type:

Article

Theoretical study on water behavior on the copper surfaces.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04751-y

By:

Hou, Xuejie;
Qi, Lingxi;
Li, Wenzuo;
Zhao, Jin;
Liu, Shaoli

Publication type:

Article

Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04744-x

By:

Pelegrini, M.;
Galembeck, Sérgio E.

Publication type:

Article

Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04775-4

By:

de la Garza, Cesar Gabriel Vera;
Narváez, Wilmer Esteban Vallejo;
Rodríguez, Luis Daniel Solís;
Fomine, Serguei

Publication type:

Article

Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04772-7

By:

Corona-García, C. A.;
Martínez-Olguín, A. C.;
Sánchez-Ochoa, Francisco;
Cocoletzi, Gregorio H.

Publication type:

Article

H2S adsorption on pristine and metal-decorated (8, 0) SWCNT: a first principle study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04761-w

By:

Shiri, Faezeh;
Kalantari Fotooh, Forough;
Mosslemin, Mohammad Hossein;
Mohebat, Razieh

Publication type:

Article

Experimental and DFT investigation of structure and IR spectra of H-bonded associates of p-(3-carboxy-1-adamantyl)thiacalix[4]arene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04766-5

By:

Furer, Victor L.;
Potapova, Ludmila I.;
Chachkov, Denis V.;
Vatsouro, Ivan M.;
Kovalev, Vladimir V.;
Shokova, Elvira A.;
Kovalenko, Valery I.

Publication type:

Article

DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04764-7

By:

Kara Zaitri, Lamia;
Mekelleche, Sidi Mohamed

Publication type:

Article

Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04748-7

By:

Wei, Lin;
Liu, GuiLi;
Qu, YanJin;
Zhang, GuoYing

Publication type:

Article

A general RNA force field: comprehensive analysis of energy minima of molecular fragments of RNA.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04746-9

By:

Yuan, Yongna;
Mills, Matthew J. L.;
Zhang, Zhuangzhuang;
Ma, Yan;
Zhao, Chunyan;
Su, Wei

Publication type:

Article

Capture of acidic gas molecules in metallic nanopillar array surfaces.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04728-x

By:

Kuo, Jenn-Kun;
Tsai, Yu-Ting;
Huang, Pei-Hsing;
Luo, Jheng-Yu

Publication type:

Article

σ-Hole and σ-lump interactions between gold clusters Aun (n = 2–8) and benzene.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04756-7

By:

Zhao, Qiang

Publication type:

Article

Deciphering the selective binding mechanisms of anaplastic lymphoma kinase–derived neuroblastoma tumor neoepitopes to human leukocyte antigen.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04754-9

By:

Tian, Wenchao;
Liu, Xianxian;
Wang, Lulu;
Zheng, Bufeng;
Jiang, Kun;
Fu, Guoyong;
Feng, Wenyu

Publication type:

Article

Molecular simulations of the adsorption and separation of hydrogen sulfide, carbon dioxide, methane, and nitrogen and their binary mixtures (H2S/CH4), (CO2/CH4) on NUM-3a metal-organic frameworks.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04709-0

By:

Amouzad Khalili, Azita;
Yeganegi, Saeid

Publication type:

Article

Optimizing a coarse-grained space for approximate normal-mode vibrations of molecular heterodimers.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04743-y

By:

Isogai, Makoto;
Seshimo, Masataka;
Houjou, Hirohiko

Publication type:

Article

Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04732-1

By:

Paul, Debarati;
Basu, Debadrita;
Dastidar, Shubhra Ghosh

Publication type:

Article

Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 5

Interpretation of photoelectron spectra of CoGe<sub>n</sub><sup>−</sup> (n = 4, 5) clusters by multiconfigurational RASPT2 calculations.

First-principles calculations of effects of pressure on paramagnetic, ferromagnetic, and antiferromagnetic spin-web Cu<sub>3</sub>TeO<sub>6</sub>.

The structural, electronic, and optical properties of hydrofluorinated germanene (GeH<sub>1-x</sub>F<sub>x</sub>): a first-principles study.

Molecular modeling and molecular dynamics simulation studies on thyroid hormone receptor from Rattus norvegicus: role of conserved water molecules.

Cage-like La<sub>4</sub>B<sub>24</sub> and Core-Shell La<sub>4</sub>B<sub>29</sub><sup>0/+/−</sup> : perfect spherically aromatic tetrahedral metallo-borospherenes.

Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle.

Shape transition and coalescence of Au islands on Ag (110) by molecular dynamics simulation.

Computational study of the effect of π-spacers on the optoelectronic properties of carbazole-based organic dyes.

Partial charges for molecular-mechanical models of heterocyclic compounds: pyridine nitrogen.

DFT investigation of solvent, substituent, and catalysis effects on the intramolecular Diels-Alder reaction.

Thermodynamic stability, structural and electronic properties for the C<sub>20-n</sub>Al<sub>n</sub> heterofullerenes (n = 1–5): a DFT study.

Substitution effects on novel bicyclo[2.2.1]hepta-7-silylenes by DFT.

Theoretical insight into the hybridization effect of donor and acceptor atoms on the cooperativity of C–H···N hydrogen bonds.

Computational structural, electronic and optical properties of the palmitic acid in its C form.

Theoretical studies on the mechanism of Pd<sup>2+</sup>-catalyzed regioselective C-H alkylation of indole with MesICH<sub>2</sub>CF<sub>3</sub>OTf.

Effects of cholesterol on chlorzoxazone translocation across POPC bilayer.

Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory.

The branching angle effect on the properties of rigid dendrimers studied by Monte Carlo simulation.

Theoretical study on water behavior on the copper surfaces.

Understanding the Fe-CO bond through the electronic structure of Fe<sup>m+</sup>(CO)<sub>6-n</sub>L<sub>n</sub>, m = 2, 3, n = 0–3, L = Cl<sup>−</sup>, Br<sup>−</sup>, H<sub>2</sub>O or NH<sub>3</sub>.

Novel 2D allotropic forms and nanoflakes of silicon, phosphorus, and germanium: a computational study.

Modeling the aluminum-doped and single vacancy blue phosphorene interactions with molecules: a density functional theory study.

H<sub>2</sub>S adsorption on pristine and metal-decorated (8, 0) SWCNT: a first principle study.

Experimental and DFT investigation of structure and IR spectra of H-bonded associates of p-(3-carboxy-1-adamantyl)thiacalix[4]arene.

DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores.

Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene.

A general RNA force field: comprehensive analysis of energy minima of molecular fragments of RNA.

Capture of acidic gas molecules in metallic nanopillar array surfaces.

σ-Hole and σ-lump interactions between gold clusters Au<sub>n</sub> (n = 2–8) and benzene.

Deciphering the selective binding mechanisms of anaplastic lymphoma kinase–derived neuroblastoma tumor neoepitopes to human leukocyte antigen.

Molecular simulations of the adsorption and separation of hydrogen sulfide, carbon dioxide, methane, and nitrogen and their binary mixtures (H<sub>2</sub>S/CH<sub>4</sub>), (CO<sub>2</sub>/CH<sub>4</sub>) on NUM-3a metal-organic frameworks.

Optimizing a coarse-grained space for approximate normal-mode vibrations of molecular heterodimers.

Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19.