Haiduke RLA - Search Results

1

Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for s- and p-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.

Sousa JDS, Gusmão EF, Dias AKNDR, Haiduke RLA. Sousa JDS, et al. Among authors: haiduke rla. J Chem Theory Comput. 2024 Nov 26;20(22):9991-9998. doi: 10.1021/acs.jctc.4c01211. Epub 2024 Nov 14. J Chem Theory Comput. 2024. PMID: 39540930

2

Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for hydrogen through xenon.

Gusmão EF, Haiduke RLA. Gusmão EF, et al. Among authors: haiduke rla. J Comput Chem. 2022 Oct 30;43(28):1901-1910. doi: 10.1002/jcc.26990. Epub 2022 Sep 3. J Comput Chem. 2022. PMID: 36056621

3

Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radon.

Gusmão EF, Haiduke RLA. Gusmão EF, et al. Among authors: haiduke rla. J Comput Chem. 2023 Dec 15;44(32):2478-2485. doi: 10.1002/jcc.27212. Epub 2023 Aug 23. J Comput Chem. 2023. PMID: 37610122

4

Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.

Teodoro TQ, Visscher L, da Silva AB, Haiduke RL. Teodoro TQ, et al. J Chem Theory Comput. 2017 Mar 14;13(3):1094-1101. doi: 10.1021/acs.jctc.6b00650. Epub 2017 Jan 6. J Chem Theory Comput. 2017. PMID: 28005360

5

Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-ζ Quality: (aug-)RPF-4Z. II. The d-Block Elements.

Teodoro TQ, Ferreira da Silva AB, Haiduke RL. Teodoro TQ, et al. J Chem Theory Comput. 2014 Nov 11;10(11):4761-4. doi: 10.1021/ct500804j. J Chem Theory Comput. 2014. PMID: 26584362

6

Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-ζ Quality: (aug-)RPF-4Z. I. The s- and p-Block Elements.

Teodoro TQ, da Silva AB, Haiduke RL. Teodoro TQ, et al. J Chem Theory Comput. 2014 Sep 9;10(9):3800-6. doi: 10.1021/ct500518n. Epub 2014 Jul 15. J Chem Theory Comput. 2014. PMID: 26588525

7

Accurate relativistic adapted Gaussian basis sets for francium through Ununoctium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.

Teodoro TQ, Haiduke RL. Teodoro TQ, et al. J Comput Chem. 2013 Oct 15;34(27):2372-9. doi: 10.1002/jcc.23400. Epub 2013 Aug 2. J Comput Chem. 2013. PMID: 23913741

8

The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations.

Teodoro TQ, Haiduke RL, Dammalapati U, Knoop S, Visscher L. Teodoro TQ, et al. J Chem Phys. 2015 Aug 28;143(8):084307. doi: 10.1063/1.4929348. J Chem Phys. 2015. PMID: 26328843

9

A Charge-Charge Flux-Dipole Flux Analysis of Simple Molecular Systems with Halogen Bonds.

Martins Filho PEC, Haiduke RLA. Martins Filho PEC, et al. Among authors: haiduke rla. J Phys Chem A. 2024 Mar 21;128(11):2058-2071. doi: 10.1021/acs.jpca.3c08229. Epub 2024 Mar 8. J Phys Chem A. 2024. PMID: 38457530

10

Communication: Can excitation energies be obtained from orbital energies in a correlated orbital theory?

Haiduke RLA, Bartlett RJ. Haiduke RLA, et al. J Chem Phys. 2018 Oct 7;149(13):131101. doi: 10.1063/1.5052442. J Chem Phys. 2018. PMID: 30292196

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

47 results

Search Page

Filters