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.