Tantardini C - Search Results

1

Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach.

Gonze X, Seddon B, Elliott JA, Tantardini C, Shapeev AV. Gonze X, et al. Among authors: tantardini c. J Chem Theory Comput. 2022 Oct 11;18(10):6099-6110. doi: 10.1021/acs.jctc.2c00673. Epub 2022 Sep 13. J Chem Theory Comput. 2022. PMID: 36099643 Free PMC article.

2

Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor.

Tantardini C, Kvashnin AG, Gatti C, Yakobson BI, Gonze X. Tantardini C, et al. ACS Nano. 2021 Apr 27;15(4):6861-6871. doi: 10.1021/acsnano.0c10609. Epub 2021 Mar 17. ACS Nano. 2021. PMID: 33730478

3

Sr-Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH₂₂.

Semenok DV, Chen W, Huang X, Zhou D, Kruglov IA, Mazitov AB, Galasso M, Tantardini C, Gonze X, Kvashnin AG, Oganov AR, Cui T. Semenok DV, et al. Among authors: tantardini c. Adv Mater. 2022 Jul;34(27):e2200924. doi: 10.1002/adma.202200924. Epub 2022 Jun 3. Adv Mater. 2022. PMID: 35451134

4

Electronic Properties of Functionalized Diamanes for Field-Emission Displays.

Tantardini C, Kvashnin AG, Azizi M, Gonze X, Gatti C, Altalhi T, Yakobson BI. Tantardini C, et al. ACS Appl Mater Interfaces. 2023 Mar 29;15(12):16317-16326. doi: 10.1021/acsami.3c01536. Epub 2023 Mar 16. ACS Appl Mater Interfaces. 2023. PMID: 36926821 Free PMC article.

5

Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe-Al.

Kotykhov AS, Gubaev K, Hodapp M, Tantardini C, Shapeev AV, Novikov IS. Kotykhov AS, et al. Among authors: tantardini c. Sci Rep. 2023 Nov 13;13(1):19728. doi: 10.1038/s41598-023-46951-x. Sci Rep. 2023. PMID: 37957211 Free PMC article.

6

Full Breit Hamiltonian in the Multiwavelets Framework.

Tantardini C, Di Remigio Eikås R, Bjørgve M, Jensen SR, Frediani L. Tantardini C, et al. J Chem Theory Comput. 2024 Jan 23;20(2):882-890. doi: 10.1021/acs.jctc.3c01056. Epub 2024 Jan 1. J Chem Theory Comput. 2024. PMID: 38163290 Free PMC article.

7

Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark.

Brakestad A, Jensen SR, Tantardini C, Pitteloud Q, Wind P, Užulis J, Gulans A, Hopmann KH, Frediani L. Brakestad A, et al. Among authors: tantardini c. J Chem Theory Comput. 2024 Jan 23;20(2):728-737. doi: 10.1021/acs.jctc.3c01095. Epub 2024 Jan 5. J Chem Theory Comput. 2024. PMID: 38181377 Free PMC article.

8

VAMPyR-A high-level Python library for mathematical operations in a multiwavelet representation.

Bjørgve M, Tantardini C, Jensen SR, Gerez S GA, Wind P, Di Remigio Eikås R, Dinvay E, Frediani L. Bjørgve M, et al. Among authors: tantardini c. J Chem Phys. 2024 Apr 28;160(16):162502. doi: 10.1063/5.0203401. J Chem Phys. 2024. PMID: 38666572

9

GIPAW Pseudopotentials of d Elements for Solid-State NMR.

Tantardini C, Kvashnin AG, Ceresoli D. Tantardini C, et al. Materials (Basel). 2022 May 6;15(9):3347. doi: 10.3390/ma15093347. Materials (Basel). 2022. PMID: 35591680 Free PMC article.

10

Ultrafast Polarization Switching in BaTiO₃ Nanomaterials: Combined Density Functional Theory and Coupled Oscillator Study.

Zhilyaev P, Brekhov K, Mishina E, Tantardini C. Zhilyaev P, et al. Among authors: tantardini c. ACS Omega. 2024 Jan 17;9(4):4594-4599. doi: 10.1021/acsomega.3c07741. eCollection 2024 Jan 30. ACS Omega. 2024. PMID: 38313501 Free PMC article.

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