Xantheas SS - Search Results

1

Competition between van der Waals and hydrogen bonding interactions: structure of the trans-1-naphthol/N(2) cluster.

Xantheas SS, Roth W, Fischer I. Xantheas SS, et al. J Phys Chem A. 2005 Oct 27;109(42):9584-9. doi: 10.1021/jp053708e. J Phys Chem A. 2005. PMID: 16866411

2

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.

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 flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited.

Fanourgakis GS, Xantheas SS. Fanourgakis GS, et al. Among authors: xantheas ss. J Phys Chem A. 2006 Mar 23;110(11):4100-6. doi: 10.1021/jp056477k. J Phys Chem A. 2006. PMID: 16539435

5

Structure, vibrational spectrum, and ring puckering barrier of cyclobutane.

Blake TA, Xantheas SS. Blake TA, et al. Among authors: xantheas ss. J Phys Chem A. 2006 Sep 7;110(35):10487-94. doi: 10.1021/jp062472r. J Phys Chem A. 2006. PMID: 16942054

6

High-resolution infrared spectroscopy in the 1,200-1,300 cm(-1) region and accurate theoretical estimates for the structure and ring-puckering barrier of perfluorocyclobutane.

Blake TA, Glendening ED, Sams RL, Sharpe SW, Xantheas SS. Blake TA, et al. Among authors: xantheas ss. J Phys Chem A. 2007 Nov 8;111(44):11328-41. doi: 10.1021/jp072521f. Epub 2007 Jul 6. J Phys Chem A. 2007. PMID: 17616110

7

Aqueous solutions and their interfaces.

Xantheas SS, Voth GA. Xantheas SS, et al. J Phys Chem B. 2009 Apr 2;113(13):3997-9. doi: 10.1021/jp900202a. J Phys Chem B. 2009. PMID: 19320518 No abstract available.

8

Structure of the calix[4]arene-(H2O) cluster: the world's smallest cup of water.

Hontama N, Inokuchi Y, Ebata T, Dedonder-Lardeux C, Jouvet C, Xantheas SS. Hontama N, et al. Among authors: xantheas ss. J Phys Chem A. 2010 Mar 11;114(9):2967-72. doi: 10.1021/jp902967q. J Phys Chem A. 2010. PMID: 19694445

9

Analysis of bonding patterns in the valence isoelectronic series O(3), S(3), SO(2), and OS(2) in terms of oriented quasi-atomic molecular orbitals.

Glezakou VA, Elbert ST, Xantheas SS, Ruedenberg K. Glezakou VA, et al. Among authors: xantheas ss. J Phys Chem A. 2010 Aug 26;114(33):8923-31. doi: 10.1021/jp105025d. J Phys Chem A. 2010. PMID: 20666489

10

Tribute to Klaus Ruedenberg.

Xantheas SS, Gordon MS. Xantheas SS, et al. J Phys Chem A. 2010 Aug 26;114(33):8489-504. doi: 10.1021/jp105845b. J Phys Chem A. 2010. PMID: 20718499 No abstract available.

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