Cunha LA - Search Results

1

The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory.

Rossomme E, Cunha LA, Li W, Chen K, McIsaac AR, Head-Gordon T, Head-Gordon M. Rossomme E, et al. Among authors: cunha la. J Chem Theory Comput. 2023 May 23;19(10):2827-2841. doi: 10.1021/acs.jctc.3c00089. Epub 2023 May 8. J Chem Theory Comput. 2023. PMID: 37156013

2

Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy.

Cunha LA, Hait D, Kang R, Mao Y, Head-Gordon M. Cunha LA, et al. J Phys Chem Lett. 2022 Apr 21;13(15):3438-3449. doi: 10.1021/acs.jpclett.2c00578. Epub 2022 Apr 12. J Phys Chem Lett. 2022. PMID: 35412838

3

Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States.

Carter-Fenk K, Cunha LA, Arias-Martinez JE, Head-Gordon M. Carter-Fenk K, et al. Among authors: cunha la. J Phys Chem Lett. 2022 Oct 20;13(41):9664-9672. doi: 10.1021/acs.jpclett.2c02564. Epub 2022 Oct 10. J Phys Chem Lett. 2022. PMID: 36215404

4

Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson-Fischer point in bond dissociation?

Cunha LA, Lee J, Hait D, McCurdy CW, Head-Gordon M. Cunha LA, et al. J Chem Phys. 2021 Jul 7;155(1):014309. doi: 10.1063/5.0054387. J Chem Phys. 2021. PMID: 34241406

5

Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors.

Lee J, Feng X, Cunha LA, Gonthier JF, Epifanovsky E, Head-Gordon M. Lee J, et al. Among authors: cunha la. J Chem Phys. 2021 Oct 28;155(16):164102. doi: 10.1063/5.0069177. J Chem Phys. 2021. PMID: 34717349 Free PMC article.

6

Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach.

Arias-Martinez JE, Cunha LA, Oosterbaan KJ, Lee J, Head-Gordon M. Arias-Martinez JE, et al. Among authors: cunha la. Phys Chem Chem Phys. 2022 Sep 14;24(35):20728-20741. doi: 10.1039/d2cp01998a. Phys Chem Chem Phys. 2022. PMID: 36004629

7

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Smith DGA, Burns LA, Sirianni DA, Nascimento DR, Kumar A, James AM, Schriber JB, Zhang T, Zhang B, Abbott AS, Berquist EJ, Lechner MH, Cunha LA, Heide AG, Waldrop JM, Takeshita TY, Alenaizan A, Neuhauser D, King RA, Simmonett AC, Turney JM, Schaefer HF, Evangelista FA, DePrince AE 3rd, Crawford TD, Patkowski K, Sherrill CD. Smith DGA, et al. Among authors: cunha la. J Chem Theory Comput. 2018 Jul 10;14(7):3504-3511. doi: 10.1021/acs.jctc.8b00286. Epub 2018 Jun 11. J Chem Theory Comput. 2018. PMID: 29771539

8

Survival After Hematopoietic Stem Cell Transplantation in Severe Combined Immunodeficiency (SCID): A Worldwide Review of the Prognostic Variables.

Goebel GA, de Assis CS, Cunha LAO, Minafra FG, Pinto JA. Goebel GA, et al. Among authors: cunha lao. Clin Rev Allergy Immunol. 2024 Apr;66(2):192-209. doi: 10.1007/s12016-024-08993-5. Epub 2024 Apr 30. Clin Rev Allergy Immunol. 2024. PMID: 38689103 Review.

9

Methodology for Preoperative Planning of Bone Deformities Using Three-dimensional Modeling Software.

Filho CWLS, Pontes MDS, Ramos CH, Cunha LAMD. Filho CWLS, et al. Among authors: cunha lamd. Rev Bras Ortop (Sao Paulo). 2024 Mar 21;59(1):e130-e135. doi: 10.1055/s-0044-1779700. eCollection 2024 Feb. Rev Bras Ortop (Sao Paulo). 2024. PMID: 38524711 Free PMC article.

10

Cervical ultrasound for endotracheal intubation confirmation in dogs by veterinary students: a cadaveric study.

Rezende BADS, Bottoni NG, Cunha LA, de Oliveira ÂGN, Motta LB, Sartori F, de Carvalho EB. Rezende BADS, et al. Among authors: cunha la. Braz J Vet Med. 2023 Sep 5;45:e002623. doi: 10.29374/2527-2179.bjvm002623. eCollection 2023. Braz J Vet Med. 2023. PMID: 37705937 Free PMC article.

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