Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 32

Results: 9

A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integrals.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 32, p. 2775, doi. 10.1002/jcc.25062

By:

Piccardo, Matteo;
Soncini, Alessandro

Publication type:

Article

The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 32, p. 2753, doi. 10.1002/jcc.24905

By:

Amaouch, Mohamed;
Sergentu, Dumitru-Claudiu;
Steinmetz, David;
Maurice, Rémi;
Galland, Nicolas;
Pilmé, Julien

Publication type:

Article

Cover Image, Volume 38, Issue 32.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 32, p. i, doi. 10.1002/jcc.25103
Publication type:: Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 32, p. 2747, doi. 10.1002/jcc.24592
Publication type:: Article

Development of a Flexible-Monomer Two-Body Carbon Dioxide Potential and Its Application to Clusters up to (CO2)13.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 32, p. 2763, doi. 10.1002/jcc.25053

By:

Sode, Olaseni;
Cherry, Jasmine N.

Publication type:

Article

The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 32, p. 2784, doi. 10.1002/jcc.25071

By:

Ferreira, Lizé-Mari;
Eaby, Alan;
Dillen, Jan

Publication type:

Article

A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 32, p. 2791, doi. 10.1002/jcc.25072

By:

DasGupta, Debarati;
Mandalaparthy, Varun;
Jayaram, Bhyravabhotla

Publication type:

Article

Hybrid organic-inorganic CH3NH3PbI3 perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 32, p. 2802, doi. 10.1002/jcc.25073

By:

Varadwaj, Arpita;
Varadwaj, Pradeep R.;
Yamashita, Koichi

Publication type:

Article

Relevance of the DFT method to study expanded porphyrins with different topologies.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 32, p. 2819, doi. 10.1002/jcc.25074

By:

Torrent-Sucarrat, Miquel;
Navarro, Sara;
Cossío, Fernando P.;
Anglada, Josep M.;
Luis, Josep M.

Publication type:

Article

Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 32

A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integrals.

The bonding picture in hypervalent XF<sub>3</sub> (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology.

Cover Image, Volume 38, Issue 32.

Issue Information.

Development of a Flexible-Monomer Two-Body Carbon Dioxide Potential and Its Application to Clusters up to (CO<sub>2</sub>)<sub>13</sub>.

The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.

A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level.

Hybrid organic-inorganic CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite building blocks: Revealing ultra-strong hydrogen bonding and mulliken inner complexes and their implications in materials design.

Relevance of the DFT method to study expanded porphyrins with different topologies.