Literature DB >> 16164293

The properties of ion-water clusters. I. The protonated 21-water cluster.

Srinivasan S Iyengar1, Matt K Petersen, Tyler J F Day, Christian J Burnham, Virginia E Teige, Gregory A Voth.   

Abstract

The ab initio atom-centered density-matrix propagation approach and the multistate empirical valence bond method have been employed to study the structure, dynamics, and rovibrational spectrum of a hydrated proton in the "magic" 21 water cluster. In addition to the conclusion that the hydrated proton tends to reside on the surface of the cluster, with the lone pair on the protonated oxygen pointing "outwards," it is also found that dynamical effects play an important role in determining the vibrational properties of such clusters. This result is used to analyze and complement recent experimental and theoretical studies.

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Year:  2005        PMID： 16164293     DOI： 10.1063/1.2007628

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  8 in total

Review 1.  Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations.

Authors:  Jessica M J Swanson; C Mark Maupin; Hanning Chen; Matt K Petersen; Jiancong Xu; Yujie Wu; Gregory A Voth
Journal:  J Phys Chem B       Date:  2007-04-13       Impact factor: 2.991

2.  Effect of Basicity and Structure on the Hydration of Protonated Molecules, Proton-Bound Dimer and Cluster Formation: An Ion Mobility-Time of Flight Mass Spectrometry and Theoretical Study.

Authors:  Younes Valadbeigi; Vahideh Ilbeigi; Bartosz Michalczuk; Martin Sabo; Stefan Matejcik
Journal:  J Am Soc Mass Spectrom       Date:  2019-05-02       Impact factor: 3.109

3.  Site-specific vibrational spectral signatures of water molecules in the magic H3O+ (H2O)20 and Cs+ (H2O)20 clusters.

Authors:  Joseph A Fournier; Conrad T Wolke; Christopher J Johnson; Mark A Johnson; Nadja Heine; Sandy Gewinner; Wieland Schöllkopf; Tim K Esser; Matias R Fagiani; Harald Knorke; Knut R Asmis
Journal:  Proc Natl Acad Sci U S A       Date:  2014-12-08       Impact factor: 11.205

4.  Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.

Authors:  Prasad Phatak; Isaiah Sumner; Srinivasan S Iyengar
Journal:  J Phys Chem B       Date:  2012-08-17       Impact factor: 2.991

5.  Chemical etching of zinc oxide for thin-film silicon solar cells.

Authors:  Jürgen Hüpkes; Jorj I Owen; Sascha E Pust; Eerke Bunte
Journal:  Chemphyschem       Date:  2011-12-08       Impact factor: 3.102

6.  Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.

Authors:  Laura Hermosilla; Giacomo Prampolini; Paloma Calle; José Manuel García de la Vega; Giuseppe Brancato; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2013-07-15       Impact factor: 6.006

7.  Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization.

Authors:  Zheng Li; Oriol Vendrell
Journal:  Struct Dyn       Date:  2016-01-13       Impact factor: 2.920

8.  Density-functional tight-binding: basic concepts and applications to molecules and clusters.

Authors:  Fernand Spiegelman; Nathalie Tarrat; Jérôme Cuny; Leo Dontot; Evgeny Posenitskiy; Carles Martí; Aude Simon; Mathias Rapacioli
Journal:  Adv Phys X       Date:  2020-02-18
  8 in total

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