Works matching IS 00207608 AND DT 2019 AND VI 119 AND IP 2

Results: 19

A review on the information content of the pair density as a tool for the description of the electronic properties in molecular systems.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25763

By:

Torres, Fernando J.;
Rincón, Luis;
Zambrano, Cesar;
Mora, José R.;
Méndez, Miguel

Publication type:

Article

Theoretical chemistry in Latin America.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25852

By:

Merino, Gabriel;
Muñoz‐Castro, Alvaro;
Nascimento, Marco Antonio Chaer;
Vela, Alberto

Publication type:

Article

Temperature‐dependent approach to chemical reactivity concepts in density functional theory.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25797

By:

Gázquez, José L.;
Franco‐Pérez, Marco;
Ayers, Paul W.;
Vela, Alberto

Publication type:

Article

The consequences of neglecting permutation symmetry in the description of many‐electrons systems.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25765

By:

Nascimento, Marco Antonio Chaer

Publication type:

Article

Cover Image, Volume 119, Issue 2.

Published in:: International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25879
Publication type:: Article

Bonding and properties of superatoms. Analogs to atoms and molecules and related concepts from superatomic clusters.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25756

By:

Tlahuice‐Flores, Alfredo;
Muñoz‐Castro, Alvaro

Publication type:

Article

Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25821

By:

Cárdenas‐Jirón, Gloria;
Borges‐Martínez, Merlys;
Mera‐Adasme, Raúl;
Pino‐Rios, Ricardo

Publication type:

Article

Latin American contributions to quantum chemical topology.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25789

By:

García‐Revilla, Marco A.;
Cortés‐Guzmán, Fernando;
Rocha‐Rinza, Tomás;
Hernández‐Trujillo, Jesús

Publication type:

Article

Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25777

By:

Macleod‐Carey, Desmond;
Caramori, Giovanni F.;
Guajardo‐Maturana, Raúl;
Paez‐Hernandez, Dayan;
Muñoz‐Castro, Alvaro;
Arratia‐Perez, Ramiro

Publication type:

Article

Microsolvation of small cations and anions.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25766

By:

Hadad, Cacier;
Florez, Elizabeth;
Acelas, Nancy;
Merino, Gabriel;
Restrepo, Albeiro

Publication type:

Article

Issue Information.

Published in:: International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25731
Publication type:: Article

GPUs as boosters to analyze scalar and vector fields in quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25671

By:

Hernández‐Esparza, Raymundo;
Vázquez‐Mayagoitia, Álvaro;
Soriano‐Agueda, Luis‐Antonio;
Vargas, Rubicelia;
Garza, Jorge

Publication type:

Article

The any particle molecular orbital approach: A short review of the theory and applications.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25705

By:

Reyes, Andrés;
Moncada, Félix;
Charry, Jorge

Publication type:

Article

Eyringpy: A program for computing rate constants in the gas phase and in solution.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25686

By:

Dzib, Eugenia;
Cabellos, José Luis;
Ortíz‐Chi, Filiberto;
Pan, Sudip;
Galano, Annia;
Merino, Gabriel

Publication type:

Article

Computational chemistry in drug lead discovery and design.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25678

By:

Cavasotto, Claudio N.;
Aucar, María Gabriela;
Adler, Natalia S.

Publication type:

Article

Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25675

By:

Barrientos, Lorena;
Miranda‐Rojas, Sebatian;
Mendizabal, Fernando

Publication type:

Article

Theoretical developments and applications of polarization propagators.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25722

By:

Aucar, Gustavo A.;
Maldonado, Alejandro F.;
Montero, Marcos D. A.;
Santa Cruz, Teresita

Publication type:

Article

On the estimation of the strength of supramolecular complexes of fullerenes.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25670

By:

Denis, Pablo A.

Publication type:

Article

Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 2, p. N.PAG, doi. 10.1002/qua.25665

By:

Galano, Annia;
Raúl Alvarez‐Idaboy, Juan

Publication type:

Article