Xantheas SS - Search Results

1

Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage.

Yang N, Edington SC, Choi TH, Henderson EV, Heindel JP, Xantheas SS, Jordan KD, Johnson MA. Yang N, et al. Among authors: xantheas ss. Proc Natl Acad Sci U S A. 2020 Oct 20;117(42):26047-26052. doi: 10.1073/pnas.2017150117. Epub 2020 Oct 6. Proc Natl Acad Sci U S A. 2020. PMID: 33024015 Free PMC article.

2

Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.

Garrett BC, Dixon DA, Camaioni DM, Chipman DM, Johnson MA, Jonah CD, Kimmel GA, Miller JH, Rescigno TN, Rossky PJ, Xantheas SS, Colson SD, Laufer AH, Ray D, Barbara PF, Bartels DM, Becker KH, Bowen KH Jr, Bradforth SE, Carmichael I, Coe JV, Corrales LR, Cowin JP, Dupuis M, Eisenthal KB, Franz JA, Gutowski MS, Jordan KD, Kay BD, Laverne JA, Lymar SV, Madey TE, McCurdy CW, Meisel D, Mukamel S, Nilsson AR, Orlando TM, Petrik NG, Pimblott SM, Rustad JR, Schenter GK, Singer SJ, Tokmakoff A, Wang LS, Wettig C, Zwier TS. Garrett BC, et al. Among authors: xantheas ss. Chem Rev. 2005 Jan;105(1):355-90. doi: 10.1021/cr030453x. Chem Rev. 2005. PMID: 15720157 Review. No abstract available.

3

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H(+)(H2O)(n=2-28) Clusters.

Fournier JA, Wolke CT, Johnson MA, Odbadrakh TT, Jordan KD, Kathmann SM, Xantheas SS. Fournier JA, et al. Among authors: xantheas ss. J Phys Chem A. 2015 Sep 10;119(36):9425-40. doi: 10.1021/acs.jpca.5b04355. Epub 2015 Jul 30. J Phys Chem A. 2015. PMID: 26158593

4

Isotopomer-selective spectra of a single intact H2O molecule in the Cs(+)(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra.

Wolke CT, Fournier JA, Miliordos E, Kathmann SM, Xantheas SS, Johnson MA. Wolke CT, et al. Among authors: xantheas ss. J Chem Phys. 2016 Feb 21;144(7):074305. doi: 10.1063/1.4941285. J Chem Phys. 2016. PMID: 26896984

5

Benchmark Electronic Structure Calculations for H₃O⁺(H₂O) _n, n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction.

Heindel JP, Yu Q, Bowman JM, Xantheas SS. Heindel JP, et al. Among authors: xantheas ss. J Chem Theory Comput. 2018 Sep 11;14(9):4553-4566. doi: 10.1021/acs.jctc.8b00598. Epub 2018 Aug 28. J Chem Theory Comput. 2018. PMID: 30103598

6

Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds.

Boyer MA, Marsalek O, Heindel JP, Markland TE, McCoy AB, Xantheas SS. Boyer MA, et al. Among authors: xantheas ss. J Phys Chem Lett. 2019 Mar 7;10(5):918-924. doi: 10.1021/acs.jpclett.8b03790. Epub 2019 Feb 14. J Phys Chem Lett. 2019. PMID: 30735052

7

Atlas of putative minima and low-lying energy networks of water clusters n = 3-25.

Rakshit A, Bandyopadhyay P, Heindel JP, Xantheas SS. Rakshit A, et al. Among authors: xantheas ss. J Chem Phys. 2019 Dec 7;151(21):214307. doi: 10.1063/1.5128378. J Chem Phys. 2019. PMID: 31822087

8

Characterization of the alkali metal oxalates (MC₂O₄^-) and their formation by CO₂ reduction via the alkali metal carbonites (MCO₂^-).

Jestilä JS, Denton JK, Perez EH, Khuu T, Aprà E, Xantheas SS, Johnson MA, Uggerud E. Jestilä JS, et al. Among authors: xantheas ss. Phys Chem Chem Phys. 2020 Apr 8;22(14):7460-7473. doi: 10.1039/d0cp00547a. Phys Chem Chem Phys. 2020. PMID: 32219243

9

A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clusters.

Bilbrey JA, Heindel JP, Schram M, Bandyopadhyay P, Xantheas SS, Choudhury S. Bilbrey JA, et al. Among authors: xantheas ss. J Chem Phys. 2020 Jul 14;153(2):024302. doi: 10.1063/5.0009933. J Chem Phys. 2020. PMID: 32668919

10

The Many-Body Expansion for Aqueous Systems Revisited: I. Water-Water Interactions.

Heindel JP, Xantheas SS. Heindel JP, et al. Among authors: xantheas ss. J Chem Theory Comput. 2020 Nov 10;16(11):6843-6855. doi: 10.1021/acs.jctc.9b00749. Epub 2020 Oct 16. J Chem Theory Comput. 2020. PMID: 33064486

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