Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 11

Results: 23

Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1′-dinitramino-5,5′-bistetrazole.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4246-6

By:

Yan, Gaojie;
Wu, Qiong;
Hu, Qinnan;
Li, Mingquan;
Zhang, Zewu;
Zhu, Weihua

Publication type:

Article

Interstitial sodium and lithium doping effects on the electronic and mechanical properties of silicon nanowires: a DFT study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4239-5

By:

Salazar, F.;
Trejo-Baños, A.;
Miranda, A.;
Pérez, L. A.;
Cruz-Irisson, M.

Publication type:

Article

In silico characterization of residues essential for substrate binding of human cystine transporter, xCT.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4233-y

By:

Sharma, Monika;
Anirudh, C. R.

Publication type:

Article

Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4230-1

By:

Luo, Dongmei;
Jin, Ruifa;
Han, Xueli;
Li, Kexin

Publication type:

Article

Modeling and simulating of feed flow in a gas centrifuge using the Monte Carlo method to calculate the maximum separation power.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4226-x

By:

Khajenoori, Masoud;
Haghighi Asl, Ali;
Safdari, Jaber;
Norouzi, Ali

Publication type:

Article

Designing a less immunogenic nattokinase from Bacillus subtilis subsp. natto: a computational mutagenesis.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4225-y

By:

Vianney, Yoanes Maria;
Tjoa, Stanley Evander Emeltan;
Aditama, Reza;
Dwi Putra, Sulisyto Emantoko

Publication type:

Article

Hemiaminal route for the formation of interstellar glycine: a computational study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4224-z

By:

Nhlabatsi, Zanele P.;
Bhasi, Priya;
Sitha, Sanyasi

Publication type:

Article

A theoretical investigation on the complexes of B3O3H3 with acetylene and its substituted derivatives.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4223-0

By:

Zhang, Lijuan;
Li, Dazhi

Publication type:

Article

Quantum chemical calculations of 31P NMR chemical shifts of P-donor ligands in platinum(II) complexes.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4222-1

By:

Sojka, Martin;
Nečas, Marek;
Toušek, Jaromir

Publication type:

Article

Compressibility of 2M1 muscovite-phlogopite series minerals.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4218-x

By:

Hernández-Laguna, Alfonso;
Pérez del Valle, Carlos;
Hernández-Haro, Noemí;
Ortega-Castro, Joaquín;
Muñoz-Santiburcio, Daniel;
Vidal, Isaac;
Sánchez-Navas, Antonio;
Escamilla-Roa, Elizabeth;
Sainz-Díaz, Claro Ignacio

Publication type:

Article

New inhibitors of homoserine dehydrogenase from Paracoccidioides brasiliensis presenting antifungal activity.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4221-2

By:

Bueno, Paulo Sérgio Alves;
Rodrigues, Franciele Abigail Vilugron;
Santos, Jessyka Lima;
Canduri, Fernanda;
Biavatti, Débora Carina;
Pimentel, Arethusa Lobo;
Bagatin, Mariane Cristóvão;
Kioshima, Érika Seki;
de Freitas Gauze, Gisele;
Seixas, Flavio Augusto Vicente

Publication type:

Article

Investigation of the reactivity indices for the formation of substituted dinitroanilines and correlations to their dockings on α-tubulin of Plasmodium falciparum.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4169-2

By:

Udofia, Inemesit A.;
Ogunbayo, Taofeek B.;
Oloba-Whenu, Oluwakemi A.;
Isanbor, Chukwuemeka;
Ramasami, Ponnadurai

Publication type:

Article

Insights into the activation process of CO2 through Dihydrogenation reaction.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4210-5

By:

Parida, Rakesh;
Giri, Santanab

Publication type:

Article

Ab initio molecular dynamics of free radical-induced oxidation of ergothioneine.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4220-3

By:

Lespade, Laure

Publication type:

Article

Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4209-y

By:

Valverde, Clodoaldo;
Castro, Adailton N.;
Rodrigues, Rosemberg F. N.;
Ternavisk, Ricardo R.;
Fernandes, Daphne C.;
dos Santos, Florisberto G.;
Napolitano, Hamilton B.;
Osório, Francisco A. P.;
Baseia, Basílio

Publication type:

Article

Formation of active species from ruthenium alkylidene catalysts—an insight from computational perspective.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4202-5

By:

Śliwa, Paweł;
Mitoraj, Mariusz P.;
Sagan, Filip;
Handzlik, Jarosław

Publication type:

Article

A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4216-z

By:

Wang, Yong;
Ren, Fu-de;
Cao, Duan-lin

Publication type:

Article

Hylleraas' variational method with orthogonality restrictions.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4215-0

By:

Glushkov, V. N.;
Assfeld, X.

Publication type:

Article

Chemisorption-repulsion energies of H2 on surface (110) of Mg1−xMx alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4214-1

By:

Ramírez-Dámaso, G.;
Ramírez-Rodríguez, O.;
Caballero, F.;
Castillo-Alvarado, F. L.;
Roberge, J.;
Solorza-Guzmán, M.;
Rojas-Hernández, E.;
Ortiz-Ubilla, A.;
Romo-Rico, Daniel

Publication type:

Article

Shielding cone behavior in the spherical aromatic He@C606−: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706−.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4211-4

By:

Camacho Gonzalez, Johanna;
Muñoz-Castro, Alvaro

Publication type:

Article

Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4196-z

By:

Sabe, Victor T.;
Tolufashe, Gideon F.;
Ibeji, Collins U.;
Maseko, Sibusiso B.;
Govender, Thavendran;
Maguire, Glenn E. M.;
Lamichhane, Gyanu;
Honarparvar, Bahareh;
Kruger, Hendrik G.

Publication type:

Article

Modeling the annealing and thermal stability of silver dental amalgam.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4193-2

By:

Karimi, Hedayat;
Ghatee, Mohammad Hadi;
Davatolhagh, Saeid

Publication type:

Article

Understanding the physics of non-linear unloading-reloading behavior of metal for springback prediction.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4203-4

By:

Rajput, Ashutosh;
Paul, Surajit Kumar

Publication type:

Article

Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 11

Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1′-dinitramino-5,5′-bistetrazole.

Interstitial sodium and lithium doping effects on the electronic and mechanical properties of silicon nanowires: a DFT study.

In silico characterization of residues essential for substrate binding of human cystine transporter, xCT.

Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells.

Modeling and simulating of feed flow in a gas centrifuge using the Monte Carlo method to calculate the maximum separation power.

Designing a less immunogenic nattokinase from Bacillus subtilis subsp. natto: a computational mutagenesis.

Hemiaminal route for the formation of interstellar glycine: a computational study.

A theoretical investigation on the complexes of B<sub>3</sub>O<sub>3</sub>H<sub>3</sub> with acetylene and its substituted derivatives.

Quantum chemical calculations of <sup>31</sup>P NMR chemical shifts of P-donor ligands in platinum(II) complexes.

Compressibility of 2M<sub>1</sub> muscovite-phlogopite series minerals.

New inhibitors of homoserine dehydrogenase from Paracoccidioides brasiliensis presenting antifungal activity.

Investigation of the reactivity indices for the formation of substituted dinitroanilines and correlations to their dockings on α-tubulin of Plasmodium falciparum.

Insights into the activation process of CO<sub>2</sub> through Dihydrogenation reaction.

Ab initio molecular dynamics of free radical-induced oxidation of ergothioneine.

Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones.

Formation of active species from ruthenium alkylidene catalysts—an insight from computational perspective.

A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field.

Hylleraas' variational method with orthogonality restrictions.

Chemisorption-repulsion energies of H<sub>2</sub> on surface (110) of Mg<sub>1−x</sub>M<sub>x</sub> alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature.

Shielding cone behavior in the spherical aromatic He@C<sub>60</sub><sup>6−</sup>: origin of the record for the most shielded encapsulated <sup>3</sup>He nucleus and comparison to He@C<sub>70</sub><sup>6−</sup>.

Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations.

Modeling the annealing and thermal stability of silver dental amalgam.

Understanding the physics of non-linear unloading-reloading behavior of metal for springback prediction.