Works matching IS 00207608 AND DT 2019 AND VI 119 AND IP 10

Results: 12

Calculations of adsorption energies, coadsorptions, and diffusion barriers of H atoms, and the H2 formation on a nanographene surface (coronene).

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25893

By:

Sánchez, Morella;
Ruette, Fernando

Publication type:

Article

Cover Image, Volume 119, Issue 10.

Published in:: International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25947
Publication type:: Article

NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25896

By:

Gonçalves, Mateus A.;
Santos, Lizandro S.;
Peixoto, Fernando C.;
Ramalho, Teodorico C.

Publication type:

Article

Multicomponent QM study on the reaction of HOSO + NO2 with H2O: Nuclear quantum effect on structure and reaction energy profile.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25895

By:

Sugimoto, Hideya;
Tachikawa, Masanori;
Udagawa, Taro

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25739
Publication type:: Article

Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25892

By:

Chinini, Guilherme Luiz;
Custodio, Rogério

Publication type:

Article

On the shell‐confined atom problem.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25887

By:

Pupyshev, Vladimir I.;
Montgomery, Henry E.

Publication type:

Article

Nonbonding pairs in cyclic thioethers: Electrostatic modeling and ab initio calculations for complexes of 2,5‐dihydrothiophene, thietane, and thiirane with hydrogen fluoride.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25885

By:

Hill, J. Grant;
Legon, Anthony C.

Publication type:

Article

The generation of ground‐state structures and electronic properties of ternary AlkTilNim clusters (k + l + m = 4) from a two‐stage density functional theory global searching approach

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25884

By:

Koh, Pin Wai;
Yoon, Tiem Leong;
Lim, Thong Leng;
Chang, Yee Hui Robin

Publication type:

Article

DFT study on electronic properties of single‐ and double‐shell icosahedral fullerenes.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25890

By:

De Luca, Giorgio;
Basantes Valverde, Marlon;
Morrone, Matilde;
Caputi, Lorenzo S.

Publication type:

Article

The gas‐phase ozonolysis reaction of methylbutenol: A mechanistic study.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25888

By:

Almatarneh, Mansour H.;
Elayan, Ismael A.;
Abu‐Saleh, Abd Al‐Aziz A.;
Altarawneh, Mohammednoor;
Ariya, Parisa A.

Publication type:

Article

Environmental effects on the charge transfer properties of Graphene quantum dot based interfaces.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 10, p. N.PAG, doi. 10.1002/qua.25882

By:

Osella, Silvio;
Knippenberg, Stefan

Publication type:

Article

Works matching IS 00207608 AND DT 2019 AND VI 119 AND IP 10

Calculations of adsorption energies, coadsorptions, and diffusion barriers of H atoms, and the H<sub>2</sub> formation on a nanographene surface (coronene).

Cover Image, Volume 119, Issue 10.

NMR relaxation and relaxivity parameters of MRI probes revealed by optimal wavelet signal compression of molecular dynamics simulations.

Multicomponent QM study on the reaction of HOSO + NO<sub>2</sub> with H<sub>2</sub>O: Nuclear quantum effect on structure and reaction energy profile.

Issue Information.

Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas.

On the shell‐confined atom problem.

Nonbonding pairs in cyclic thioethers: Electrostatic modeling and ab initio calculations for complexes of 2,5‐dihydrothiophene, thietane, and thiirane with hydrogen fluoride.

The generation of ground‐state structures and electronic properties of ternary Al<sub>k</sub>Ti<sub>l</sub>Ni<sub>m</sub> clusters (k + l + m = 4) from a two‐stage density functional theory global searching approach

DFT study on electronic properties of single‐ and double‐shell icosahedral fullerenes.

The gas‐phase ozonolysis reaction of methylbutenol: A mechanistic study.

Environmental effects on the charge transfer properties of Graphene quantum dot based interfaces.