Works matching IS 00207608 AND DT 2018 AND VI 118 AND IP 20

Results: 12

Theoretical and experimental evidence of conformational transformation in stereoisomers of nucleoside analogues.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25714

By:

Hernández‐Hernández, Luis Alberto;
Yi, Ruiqin;
Cleaves, Henderson James;
Fuentes‐Cabrera, Miguel;
Sumpter, Bobby G.;
Hernández‐Hernández, Arturo;
Rangel, Eduardo;
Vallejo, Emmanuel

Publication type:

Article

Cover Image, Volume 118, Issue 20.

Published in:: International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25828
Publication type:: Article

The tardy dance of molecular orbitals.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25718

By:

Frank, Irmgard;
Kraus, Peter

Publication type:

Article

Removal of oxoanions of M<sup>VI</sup> (M<sup>VI</sup>=Cr, Mo, W) metals by carbon nanostructures: Insights into mechanisms from DFT calculations.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25715

By:

Hizhnyi, Yuriy;
Nedilko, Sergii;
Borysiuk, Viktor;
Shyichuk, Andrii

Publication type:

Article

Quantum confinement effects on the harmful‐gas‐sensing properties of silicon nanowires.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25713

By:

de Santiago, Francisco;
Miranda, Álvaro;
Trejo, Alejandro;
Salazar, Fernando;
Carvajal, Eliel;
Cruz‐Irisson, Miguel;
Pérez, Luis A.

Publication type:

Article

Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25712

By:

Jakowski, Jacek;
Huang, Jingsong;
Sumpter, Bobby G.;
Garashchuk, Sophya

Publication type:

Article

Quantum mechanical studies of full‐shell noble metal nanoclusters in water.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25709

By:

Xia, Xiuli;
Shao, Yuanzhi

Publication type:

Article

Density functional electric response properties of molecules in Cartesian grid.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25708

By:

Ghosal, Abhisek;
Mandal, Tanmay;
Roy, Amlan K.

Publication type:

Article

A vector‐based representation of the chemical bond for predicting competitive and noncompetitive torquoselectivity of thermal ring‐opening reactions.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25707

By:

Azizi, Alireza;
Momen, Roya;
Morales‐Bayuelo, Alejandro;
Xu, Tianlv;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Transmission channels in the time‐energy uncertainty relation approach to molecular conductance: Symmetry rules for the electron transport in molecules.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25651

By:

Ramos‐Berdullas, Nicolás;
Gil‐Guerrero, Sara;
Mandado, Marcos

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25482
Publication type:: Article

Global and local reactivity descriptors based on quadratic and linear energy models for α,β‐unsaturated organic compounds.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25706

By:

Oller, Javier;
Pérez, Patricia;
Ayers, Paul W.;
Vöhringer‐Martinez, Esteban

Publication type:

Article