Xantheas SS - Search Results

1

Xantheas SS. Xantheas SS. Science. 2016 Dec 2;354(6316):1101. doi: 10.1126/science.aal1413. Science. 2016. PMID: 27934720 No abstract available.

2

Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node.

Menczer A, van Damme M, Rask A, Huntington L, Hammond J, Xantheas SS, Ganahl M, Legeza Ö. Menczer A, et al. Among authors: xantheas ss. J Chem Theory Comput. 2024 Oct 8;20(19):8397-8404. doi: 10.1021/acs.jctc.4c00903. Epub 2024 Sep 19. J Chem Theory Comput. 2024. PMID: 39297788 Free PMC article.

3

A Perspective on Sustainable Computational Chemistry Software Development and Integration.

Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, Pederson MR, Peng B, Shepard R, Valeev EF, van Schilfgaarde M, Vlaisavljevich B, Windus TL, Xantheas SS, Zhang X, Zimmerman PM. Di Felice R, et al. Among authors: xantheas ss. J Chem Theory Comput. 2023 Oct 24;19(20):7056-7076. doi: 10.1021/acs.jctc.3c00419. Epub 2023 Sep 28. J Chem Theory Comput. 2023. PMID: 37769271 Free PMC article.

4

The nature of the chemical bond.

Dunning TH Jr, Gordon MS, Xantheas SS. Dunning TH Jr, et al. Among authors: xantheas ss. J Chem Phys. 2023 Apr 7;158(13):130401. doi: 10.1063/5.0148500. J Chem Phys. 2023. PMID: 37031137 No abstract available.

5

The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth.

Miliordos E, Xantheas SS. Miliordos E, et al. Among authors: xantheas ss. Angew Chem Int Ed Engl. 2016 Jan 18;55(3):1015-9. doi: 10.1002/anie.201509685. Epub 2015 Dec 4. Angew Chem Int Ed Engl. 2016. PMID: 26636564

6

Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: a case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+.

Miliordos E, Xantheas SS. Miliordos E, et al. Among authors: xantheas ss. Phys Chem Chem Phys. 2014 Apr 21;16(15):6886-92. doi: 10.1039/c3cp53636j. Epub 2013 Oct 16. Phys Chem Chem Phys. 2014. PMID: 24131940

7

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer.

Miliordos E, Xantheas SS. Miliordos E, et al. Among authors: xantheas ss. J Chem Phys. 2015 Mar 7;142(9):094311. doi: 10.1063/1.4913766. J Chem Phys. 2015. PMID: 25747085

8

An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17.

Miliordos E, Xantheas SS. Miliordos E, et al. Among authors: xantheas ss. J Chem Phys. 2015 Jun 21;142(23):234303. doi: 10.1063/1.4922262. J Chem Phys. 2015. PMID: 26093555

9

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra.

Miliordos E, Aprà E, Xantheas SS. Miliordos E, et al. Among authors: xantheas ss. J Chem Theory Comput. 2016 Aug 9;12(8):4004-14. doi: 10.1021/acs.jctc.6b00668. Epub 2016 Jul 27. J Chem Theory Comput. 2016. PMID: 27410160

10

Unusual inorganic biradicals: a theoretical analysis.

Miliordos E, Ruedenberg K, Xantheas SS. Miliordos E, et al. Among authors: xantheas ss. Angew Chem Int Ed Engl. 2013 May 27;52(22):5736-9. doi: 10.1002/anie.201300654. Epub 2013 Apr 19. Angew Chem Int Ed Engl. 2013. PMID: 23606511 No abstract available.

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