Erba A - Search Results

1

Desmarais JK, Erba A, Pan Y, Civalleri B, Tse JS. Desmarais JK, et al. Among authors: erba a. Phys Rev Lett. 2022 Mar 4;128(9):099702. doi: 10.1103/PhysRevLett.128.099702. Phys Rev Lett. 2022. PMID: 35302818 No abstract available.

2

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.

Erba A, Maul J, Civalleri B. Erba A, et al. Chem Commun (Camb). 2016 Jan 31;52(9):1820-3. doi: 10.1039/c5cc08982d. Chem Commun (Camb). 2016. PMID: 26670006 Free article.

3

Fundamental Role of Fock Exchange in Relativistic Density Functional Theory.

Desmarais JK, Flament JP, Erba A. Desmarais JK, et al. Among authors: erba a. J Phys Chem Lett. 2019 Jul 5;10(13):3580-3585. doi: 10.1021/acs.jpclett.9b01401. Epub 2019 Jun 14. J Phys Chem Lett. 2019. PMID: 31188603 Free article.

4

Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories.

Desmarais JK, Flament JP, Erba A. Desmarais JK, et al. Among authors: erba a. J Chem Phys. 2019 Aug 21;151(7):074108. doi: 10.1063/1.5114902. J Chem Phys. 2019. Retraction in: J Chem Phys. 2021 Apr 21;154(15):159901. doi: 10.1063/5.0050834 PMID: 31438689 Free article. Retracted.

5

Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory.

Desmarais JK, Flament JP, Erba A. Desmarais JK, et al. Among authors: erba a. J Chem Phys. 2019 Aug 21;151(7):074107. doi: 10.1063/1.5114901. J Chem Phys. 2019. PMID: 31438694 Free article.

6

Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals.

Cossard A, Desmarais JK, Casassa S, Gatti C, Erba A. Cossard A, et al. Among authors: erba a. J Phys Chem Lett. 2021 Feb 25;12(7):1862-1868. doi: 10.1021/acs.jpclett.1c00100. Epub 2021 Feb 12. J Phys Chem Lett. 2021. PMID: 33577336 Free PMC article.

7

Retraction: "Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories" [J. Chem. Phys. 151, 074108 (2019)].

Desmarais JK, Flament JP, Erba A. Desmarais JK, et al. Among authors: erba a. J Chem Phys. 2021 Apr 21;154(15):159901. doi: 10.1063/5.0050834. J Chem Phys. 2021. PMID: 33887930 No abstract available.

8

Mechanisms for Pressure-Induced Isostructural Phase Transitions in EuO.

Desmarais JK, Erba A, Pan Y, Civalleri B, Tse JS. Desmarais JK, et al. Among authors: erba a. Phys Rev Lett. 2021 May 14;126(19):196404. doi: 10.1103/PhysRevLett.126.196404. Phys Rev Lett. 2021. PMID: 34047588 Free article.

9

Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories.

Desmarais JK, Komorovsky S, Flament JP, Erba A. Desmarais JK, et al. Among authors: erba a. J Chem Phys. 2021 May 28;154(20):204110. doi: 10.1063/5.0051447. J Chem Phys. 2021. PMID: 34241174

10

Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method.

Desmarais JK, Erba A, Flament JP, Kirtman B. Desmarais JK, et al. Among authors: erba a. J Chem Theory Comput. 2021 Aug 10;17(8):4712-4732. doi: 10.1021/acs.jctc.1c00460. Epub 2021 Jul 21. J Chem Theory Comput. 2021. PMID: 34286577 Free article.

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