Molecular Dynamics Simulations and XAFS (MD-XAFS)

Schenter, Gregory K.; Fulton, John L.

doi:10.1007/978-3-319-43866-5_18

Title: Molecular Dynamics Simulations and XAFS (MD-XAFS)

Book · Mon Nov 06 00:00:00 EST 2017

DOI:https://doi.org/10.1007/978-3-319-43866-5_18· OSTI ID:1408105

Schenter, Gregory K.; Fulton, John L. ^[1]

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC)

OSTI ID:: 1408105

Resource Relation:: Related Information: XAFS Techniques for Catalysts, Nanomaterials, and Surfaces

Country of Publication:: United States

Language:: ENGLISH

References (29)

Defining Active Catalyst Structure and Reaction Pathways from ab Initio Molecular Dynamics and Operando XAFS: Dehydrogenation of Dimethylaminoborane by Rhodium Clusters Rousseau, Roger; Schenter, Gregory K.; Fulton, John L. Journal of the American Chemical Society, Vol. 131, Issue 30 https://doi.org/10.1021/ja901480u	journal	August 2009
Structure of Hydronium (H ₃ O ⁺ )/Chloride (Cl ⁻ ) Contact Ion Pairs in Aqueous Hydrochloric Acid Solution: A Zundel-like Local Configuration Fulton, John L.; Balasubramanian, Mahalingam Journal of the American Chemical Society, Vol. 132, Issue 36 https://doi.org/10.1021/ja1014458	journal	September 2010
Copper(I) and Copper(II) Coordination Structure under Hydrothermal Conditions at 325 °C: An X-ray Absorption Fine Structure and Molecular Dynamics Study Fulton, John L.; Hoffmann, Markus M.; Darab, John G. The Journal of Physical Chemistry A, Vol. 104, Issue 49 https://doi.org/10.1021/jp001949a	journal	December 2000
Atomic structure relaxation in nanocrystalline NiO studied by EXAFS spectroscopy: Role of nickel vacancies Anspoks, A.; Kalinko, A.; Kalendarev, R. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174114	journal	November 2012
Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions Fulton, John L.; Bylaska, Eric J.; Bogatko, Stuart The Journal of Physical Chemistry Letters, Vol. 3, Issue 18 https://doi.org/10.1021/jz3008497	journal	September 2012
In Situ XAFS and NMR Study of Rhodium-Catalyzed Dehydrogenation of Dimethylamine Borane Chen, Yongsheng; Fulton, John L.; Linehan, John C. Journal of the American Chemical Society, Vol. 127, Issue 10 https://doi.org/10.1021/ja0437050	journal	March 2005
Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium Glezakou, Vassiliki-Alexandra; Chen, Yongsheng; Fulton, John L. Theoretical Chemistry Accounts, Vol. 115, Issue 2-3 https://doi.org/10.1007/s00214-005-0054-4	journal	December 2005
Is Iodate a Strongly Hydrated Cation? Baer, Marcel D.; Pham, Van-Thai; Fulton, John L. The Journal of Physical Chemistry Letters, Vol. 2, Issue 20 https://doi.org/10.1021/jz2011435	journal	October 2011
Revised Ionic Radii of Lanthanoid(III) Ions in Aqueous Solution D’Angelo, Paola; Zitolo, Andrea; Migliorati, Valentina Inorganic Chemistry, Vol. 50, Issue 10 https://doi.org/10.1021/ic200260r	journal	May 2011
Molecular Simulation Analysis and X-ray Absorption Measurement of Ca ²⁺ , K ⁺ and Cl ^- Ions in Solution Dang, Liem X.; Schenter, Gregory K.; Glezakou, Vassiliki-Alexandra The Journal of Physical Chemistry B, Vol. 110, Issue 47 https://doi.org/10.1021/jp064661f	journal	November 2006
Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations Cauët, Emilie; Bogatko, Stuart; Weare, John H. The Journal of Chemical Physics, Vol. 132, Issue 19 https://doi.org/10.1063/1.3421542	journal	May 2010
A Transition in the Ni ²⁺ Complex Structure from Six- to Four-Coordinate upon Formation of Ion Pair Species in Supercritical Water: An X-ray Absorption Fine Structure, Near-Infrared, and Molecular Dynamics Study Hoffmann, Markus M.; Darab, John G.; Palmer, Bruce J. The Journal of Physical Chemistry A, Vol. 103, Issue 42 https://doi.org/10.1021/jp990435c	journal	October 1999
EXAFS Spectra of the Dilute Solutions of Ca ²⁺ and Sr ²⁺ in Water and Methanol Dang, Liem X.; Schenter, Gregory K.; Fulton, John L. The Journal of Physical Chemistry B, Vol. 107, Issue 50 https://doi.org/10.1021/jp030968s	journal	December 2003
Probing the Hydration Structure of Polarizable Halides: A Multiedge XAFS and Molecular Dynamics Study of the Iodide Anion Fulton, John L.; Schenter, Gregory K.; Baer, Marcel D. The Journal of Physical Chemistry B, Vol. 114, Issue 40 https://doi.org/10.1021/jp106378p	journal	October 2010
Quantitatively Probing the Al Distribution in Zeolites Vjunov, Aleksei; Fulton, John L.; Huthwelker, Thomas Journal of the American Chemical Society, Vol. 136, Issue 23 https://doi.org/10.1021/ja501361v	journal	May 2014
Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-Edge XAFS Multiple Scattering and Molecular Dynamics Simulations Fulton, John L.; Kathmann, Shawn M.; Schenter, Gregory K. The Journal of Physical Chemistry A, Vol. 113, Issue 50 https://doi.org/10.1021/jp9064906	journal	December 2009
Unraveling halide hydration: A high dilution approach Migliorati, Valentina; Sessa, Francesco; Aquilanti, Giuliana The Journal of Chemical Physics, Vol. 141, Issue 4 https://doi.org/10.1063/1.4890870	journal	July 2014
Parameter-free calculations of X-ray spectra with FEFF9 Rehr, John J.; Kas, Joshua J.; Vila, Fernando D. Physical Chemistry Chemical Physics, Vol. 12, Issue 21 https://doi.org/10.1039/b926434e	journal	January 2010
The Aqueous Ca ²⁺ System, in Comparison with Zn ²⁺ , Fe ^{3 +} , and Al ^{3 +} : An Ab Initio Molecular Dynamics Study Bogatko, Stuart; Cauët, Emilie; Bylaska, Eric Chemistry - A European Journal, Vol. 19, Issue 9 https://doi.org/10.1002/chem.201202821	journal	January 2013
Hydration of Bromide Ion in Supercritical Water: An X-ray Absorption Fine Structure and Molecular Dynamics Study Wallen, Scott L.; Palmer, Bruce J.; Pfund, David M. The Journal of Physical Chemistry A, Vol. 101, Issue 50 https://doi.org/10.1021/jp971361c	journal	December 1997
Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations Atta-Fynn, Raymond; Johnson, Donald F.; Bylaska, Eric J. Inorganic Chemistry, Vol. 51, Issue 5 https://doi.org/10.1021/ic202338z	journal	February 2012
Ab initio theory and calculations of X-ray spectra Rehr, John J.; Kas, Joshua J.; Prange, Micah P. Comptes Rendus Physique, Vol. 10, Issue 6 https://doi.org/10.1016/j.crhy.2008.08.004	journal	July 2009
When is a Nanoparticle a Cluster? An Operando EXAFS Study of Amine Borane Dehydrocoupling by Rh ₄ _- ₆ Clusters Fulton, John L.; Linehan, John C.; Autrey, Tom Journal of the American Chemical Society, Vol. 129, Issue 39 https://doi.org/10.1021/ja073331l	journal	October 2007
Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies Atta-Fynn, Raymond; Bylaska, Eric J.; Schenter, Gregory K. The Journal of Physical Chemistry A, Vol. 115, Issue 18 https://doi.org/10.1021/jp201043f	journal	May 2011
Theoretical approaches to x-ray absorption fine structure Rehr, J. J.; Albers, R. C. Reviews of Modern Physics, Vol. 72, Issue 3 https://doi.org/10.1103/RevModPhys.72.621	journal	July 2000
Equatorial and apical solvent shells of the UO22+ ion Nichols, Patrick; Bylaska, Eric J.; Schenter, Gregory K. The Journal of Chemical Physics, Vol. 128, Issue 12 https://doi.org/10.1063/1.2884861	journal	March 2008
Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics Pokrovski, Gleb S.; Roux, Jacques; Ferlat, Guillaume Geochimica et Cosmochimica Acta, Vol. 106 https://doi.org/10.1016/j.gca.2012.12.012	journal	April 2013
Persistent Ion Pairing in Aqueous Hydrochloric Acid Baer, Marcel D.; Fulton, John L.; Balasubramanian, Mahalingam The Journal of Physical Chemistry B, Vol. 118, Issue 26 https://doi.org/10.1021/jp501091h	journal	June 2014
Direct Modeling of EXAFS Spectra from Molecular Dynamics Simulations Palmer, Bruce J.; Pfund, David M.; Fulton, John L. The Journal of Physical Chemistry, Vol. 100, Issue 32 https://doi.org/10.1021/jp960160q	journal	January 1996

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