David A Dixon

David A Dixon

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David A Dixon

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Reaction Energetics and C Fractionation of Alanine Transamination in the Aqueous and Gas Phases.

J Phys Chem A 2020 Feb 13. Epub 2020 Feb 13.

Department of Chemistry and Biochemistry , The University of Alabama , Tuscaloosa 35487 , Alabama , United States.

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http://dx.doi.org/10.1021/acs.jpca.9b11783DOI Listing
February 2020

Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics.

J Phys Chem A 2020 Feb 19. Epub 2020 Feb 19.

Department of Chemistry and Biochemistry , The University of Alabama , Shelby Hall , Box 870336, Tuscaloosa , Alabama 35487-0336 , United States.

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http://dx.doi.org/10.1021/acs.jpca.9b11741DOI Listing
February 2020

Mechanistic Study of Enhanced Protonation by Chromium(III) in Electrospray Ionization: A Superacid Bound to a Peptide.

J Am Soc Mass Spectrom 2020 Feb 31;31(2):308-318. Epub 2019 Dec 31.

Department of Chemistry & Biochemistry , The University of Alabama , Tuscaloosa , Alabama 35487-0336 , United States.

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http://dx.doi.org/10.1021/jasms.9b00078DOI Listing
February 2020

Prediction of Structures and Atomization Energies of Coinage Metals, (M), < 20: Extrapolation of Normalized Clustering Energies to Predict the Cohesive Energy.

J Phys Chem A 2020 Feb 20. Epub 2020 Feb 20.

Department of Chemistry and Biochemistry , The University of Alabama , Shelby Hall , Tuscaloosa , Alabama 35487-0336 , United States.

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http://dx.doi.org/10.1021/acs.jpca.9b11801DOI Listing
February 2020

Dehydration of UOCl·3HO and Nd(NO)·6HO with a Soft Donor Ligand and Comparison of Their Interactions through X-ray Diffraction and Theoretical Investigation.

Inorg Chem 2020 Feb 10. Epub 2020 Feb 10.

Department of Chemistry and Biochemistry , The University of Alabama , Tuscaloosa , Alabama 35487 , United States.

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http://dx.doi.org/10.1021/acs.inorgchem.9b03228DOI Listing
February 2020

Predicting the Formation of Sulfur-Based Brønsted Acids from the Reactions of SO with HO and HS.

J Phys Chem A 2019 Nov 6;123(46):10169-10183. Epub 2019 Nov 6.

Department of Chemistry and Biochemistry , The University of Alabama , Tuscaloosa , Alabama 35487 , United States.

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http://dx.doi.org/10.1021/acs.jpca.9b08433DOI Listing
November 2019

Spectroscopic Characterization of μ-η:η-Peroxo Ligands Formed by Reaction of Dioxygen with Electron-Rich Iridium Clusters.

Inorg Chem 2019 Nov 22;58(21):14338-14348. Epub 2019 Oct 22.

Department of Chemical and Biomolecular Engineering , University of California at Berkeley , Berkeley , California 94720-1462 , United States.

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http://dx.doi.org/10.1021/acs.inorgchem.9b01529DOI Listing
November 2019

Synthesis of 1-Pyrazol-5-yl-pyridin-2-yl-[1,2,4]triazinyl Soft-Lewis Basic Complexants via Metal and Oxidant Free [3 + 2] Dipolar Cycloaddition of Terminal Ethynyl Pyridines with Tosylhydrazides.

J Org Chem 2019 Nov 24;84(22):14558-14570. Epub 2019 Oct 24.

Department of Chemistry , Tennessee Technological University , Cookeville , Tennessee 38505-0001 , United States.

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http://dx.doi.org/10.1021/acs.joc.9b02088DOI Listing
November 2019

Synthesis, Structural Characterization, and Coordination Chemistry of (Trineopentylphosphine)palladium(aryl)bromide Dimer Complexes ([(NpP)Pd(Ar)Br]).

Inorg Chem 2019 Oct 25;58(19):13299-13313. Epub 2019 Sep 25.

Department of Chemistry and Biochemistry , The University of Alabama , Box 870336, Tuscaloosa , Alabama 35487-0336 , United States.

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http://dx.doi.org/10.1021/acs.inorgchem.9b02164DOI Listing
October 2019

Activation of Water by Pentavalent Actinide Dioxide Cations: Characteristic Curium Revealed by a Reactivity Turn after Americium.

Inorg Chem 2019 Oct 26;58(20):14005-14014. Epub 2019 Sep 26.

Chemical Sciences Division , Lawrence Berkeley National Laboratory , Berkeley , California 94720 , United States.

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http://dx.doi.org/10.1021/acs.inorgchem.9b01997DOI Listing
October 2019

Mechanism by which Tungsten Oxide Promotes the Activity of Supported V O /TiO Catalysts for NO Abatement: Structural Effects Revealed by V MAS NMR Spectroscopy.

Angew Chem Int Ed Engl 2019 Sep 1;58(36):12609-12616. Epub 2019 Aug 1.

Institute for Integrated Catalysis and Earth and Biological Science Directorate, Pacific Northwest National Laboratory, Richland, WA, 99354, USA.

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http://dx.doi.org/10.1002/anie.201904503DOI Listing
September 2019

Formation of Cerium and Neodymium Isocyanides in the Reactions of Cyanogen with Ce and Nd Atoms in Argon Matrices.

J Phys Chem A 2019 Sep 11;123(38):8208-8219. Epub 2019 Sep 11.

Department of Chemistry , The University of Alabama , Tuscaloosa , Alabama 35487-0336 , United States.

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http://dx.doi.org/10.1021/acs.jpca.9b06026DOI Listing
September 2019

Infrared Spectroscopic and Theoretical Studies of the 3d Transition Metal Oxyfluoride Molecules.

Inorg Chem 2019 Aug 15;58(15):9796-9810. Epub 2019 Jul 15.

Department of Radiochemistry , Shanghai Institute of Applied Physics, Chinese Academy of Sciences , Shanghai 201800 , China.

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http://dx.doi.org/10.1021/acs.inorgchem.9b00822DOI Listing
August 2019

Monomeric and Trimeric Thorium Chlorides Isolated from Acidic Aqueous Solution.

Inorg Chem 2019 Aug 29;58(16):10871-10882. Epub 2019 Jul 29.

Department of Chemistry , Georgetown University , 37th and O Streets NW , Washington , D.C. 20057 , United States.

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http://dx.doi.org/10.1021/acs.inorgchem.9b01238DOI Listing
August 2019

Successful application of prime and pull strategy for a therapeutic HSV vaccine.

NPJ Vaccines 2019 1;4:33. Epub 2019 Aug 1.

3Infectious Disease Division, Department of Medicine, Perelman School of Medicine, University of Pennsylvania, Philadelphia, PA 19104-6073 USA.

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http://dx.doi.org/10.1038/s41541-019-0129-1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6671986PMC
August 2019

Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides.

Inorg Chem 2019 Jul 16;58(13):8279-8292. Epub 2019 Jan 16.

Department of Chemistry and Biochemistry, Shelby Hall , The University of Alabama , Box 870336, Tuscaloosa , Alabama 35487-0336 , United States.

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http://pubs.acs.org/doi/10.1021/acs.inorgchem.8b03235
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http://dx.doi.org/10.1021/acs.inorgchem.8b03235DOI Listing
July 2019

Gas Phase Hydrolysis and Oxo-Exchange of Actinide Dioxide Cations: Elucidating Intrinsic Chemistry from Protactinium to Einsteinium.

Chemistry 2019 Mar 15;25(17):4245-4254. Epub 2019 Jan 15.

Department of Chemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama, 35487-0336, USA.

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http://doi.wiley.com/10.1002/chem.201803932
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http://dx.doi.org/10.1002/chem.201803932DOI Listing
March 2019

Energetics of CO in Aqueous Solution.

J Phys Chem A 2019 Feb 4;123(6):1243-1259. Epub 2019 Feb 4.

Department of Chemistry and Biochemistry , The University of Alabama , Shelby Hall , Box 870336, Tuscaloosa , Alabama 35487-0336 , United States.

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http://pubs.acs.org/doi/10.1021/acs.jpca.8b11220
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http://dx.doi.org/10.1021/acs.jpca.8b11220DOI Listing
February 2019

Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au.

J Phys Chem A 2019 Feb 5;123(6):1198-1207. Epub 2019 Feb 5.

Department of Chemistry , The University of Alabama , Shelby Hall , Tuscaloosa , Alabama 35487-0336 , United States.

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http://pubs.acs.org/doi/10.1021/acs.jpca.8b11219
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http://dx.doi.org/10.1021/acs.jpca.8b11219DOI Listing
February 2019

The HSV-1 live attenuated VC2 vaccine provides protection against HSV-2 genital infection in the guinea pig model of genital herpes.

Vaccine 2019 01 22;37(1):61-68. Epub 2018 Nov 22.

School of Veterinary Medicine, Louisiana State University, Baton Rouge, LA, USA.

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http://dx.doi.org/10.1016/j.vaccine.2018.11.042DOI Listing
January 2019

Experimental and Computational Study of the Gas-Phase Acidities of Acidic Di- and Tripeptides.

J Phys Chem B 2019 Jan 14;123(3):606-613. Epub 2019 Jan 14.

Department of Chemistry and Biochemistry , The University of Alabama , Tuscaloosa , Alabama 35487 , United States.

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http://dx.doi.org/10.1021/acs.jpcb.8b10924DOI Listing
January 2019

α-Fluoroalcohols: Synthesis and Characterization of Perfluorinated Methanol, Ethanol and n-Propanol, and their Oxonium Salts.

Chemistry 2018 Nov 11;24(63):16737-16742. Epub 2018 Oct 11.

University of Southern California, Loker Research Institute LHI 106, 837 Bloom Walk, Los Angeles, California, 90089-1661, USA.

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http://dx.doi.org/10.1002/chem.201804306DOI Listing
November 2018

Water Structure Controls Carbonic Acid Formation in Adsorbed Water Films.

J Phys Chem Lett 2018 Sep 20;9(17):4988-4994. Epub 2018 Aug 20.

Pacific Northwest National Laboratory , Richland , Washington 99352 , United States.

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http://dx.doi.org/10.1021/acs.jpclett.8b02162DOI Listing
September 2018

Computational Study of Molecular Hydrogen Adsorption over Small (MO) Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4).

J Phys Chem A 2018 May 18;122(17):4338-4349. Epub 2018 Apr 18.

Department of Chemistry and Biochemistry , The University of Alabama , Shelby Hall , Box 870336, Tuscaloosa , Alabama 35487-0336 , United States.

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http://dx.doi.org/10.1021/acs.jpca.7b12634DOI Listing
May 2018

Tungsten Hydride Phosphorus- and Arsenic-Bearing Molecules with Double and Triple W-P and W-As Bonds.

Inorg Chem 2018 May 16;57(9):5320-5332. Epub 2018 Apr 16.

Department of Chemistry and Biochemistry , The University of Alabama , Shelby Hall , Tuscaloosa , Alabama 35487-0366 , United States.

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http://dx.doi.org/10.1021/acs.inorgchem.8b00348DOI Listing
May 2018

Thermodynamic Acidity Studies of 6,6'-Dihydroxy-2,2'-bipyridine: A Combined Experimental and Computational Approach.

J Phys Chem A 2018 Mar 13;122(8):2221-2231. Epub 2018 Feb 13.

Department of Chemistry and Biochemistry, The University of Alabama , Box 870336, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.7b11441DOI Listing
March 2018

Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?

J Phys Chem A 2018 Mar 23;122(9):2598-2603. Epub 2018 Feb 23.

Department of Chemistry , The University of Alabama , Shelby Hall , Box 870336, Tuscaloosa , Alabama 35487-0336 , United States.

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http://dx.doi.org/10.1021/acs.jpca.8b00392DOI Listing
March 2018

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds II: Fluorides, Chlorides, Oxides, and Hydroxides for Ba, Sr, and Ra.

J Phys Chem A 2018 Jan 2;122(1):316-327. Epub 2018 Jan 2.

Department of Chemistry, The University of Alabama, Shelby Hall , Box 870336, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.7b09056DOI Listing
January 2018

Laser-Ablated U Atom Reactions with (CN) to Form UNC, U(NC), and U(NC): Matrix Infrared Spectra and Quantum Chemical Calculations.

J Phys Chem A 2018 Jan 9;122(2):516-528. Epub 2018 Jan 9.

Department of Chemistry, University of Virginia , Charlottesville, Virginia 22904-4319, United States.

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http://dx.doi.org/10.1021/acs.jpca.7b09291DOI Listing
January 2018

Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity: What's in a Name?

Chemistry 2017 Dec 16;23(69):17556-17565. Epub 2017 Nov 16.

Department of Chemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama, 35487-0336, USA.

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http://dx.doi.org/10.1002/chem.201703539DOI Listing
December 2017

Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium.

Chemistry 2017 Dec 10;23(68):17369-17378. Epub 2017 Nov 10.

Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, 94720, USA.

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http://dx.doi.org/10.1002/chem.201704193DOI Listing
December 2017

Reaction of CO with UO Nanoclusters.

J Phys Chem A 2017 Nov 25;121(44):8518-8524. Epub 2017 Oct 25.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.7b09107DOI Listing
November 2017

Reaction of CO with Groups 4 and 6 Transition Metal Oxide Clusters.

J Phys Chem A 2017 Nov 7;121(45):8719-8727. Epub 2017 Nov 7.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.7b09462DOI Listing
November 2017

High-Energy-Resolution X-ray Absorption Spectroscopy for Identification of Reactive Surface Species on Supported Single-Site Iridium Catalysts.

Chemistry 2017 Oct 27;23(59):14760-14768. Epub 2017 Jul 27.

Department of Chemical Engineering, University of California, Davis, Davis, CA, 95616, USA.

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http://dx.doi.org/10.1002/chem.201701459DOI Listing
October 2017

Electronic Structures of Small (RuO) (n = 1-4) Nanoclusters and Their Anions and the Hydrolysis Reactions with Water.

J Phys Chem A 2017 Oct 29;121(40):7726-7744. Epub 2017 Sep 29.

Department of Chemistry, The University of Alabama , Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487-0336, United States.

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http://pubs.acs.org/doi/10.1021/acs.jpca.7b07226
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http://dx.doi.org/10.1021/acs.jpca.7b07226DOI Listing
October 2017

Infrared Spectroscopic and Theoretical Studies on the OMF and OMF (M = Cr, Mo, W) Molecules in Solid Argon.

J Phys Chem A 2017 Oct 3;121(40):7603-7612. Epub 2017 Oct 3.

Department of Chemistry, The University of Alabama , Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.7b08088DOI Listing
October 2017

Uranium(IV) Chloride Complexes: UCl and an Unprecedented U(HO)Cl Structural Unit.

Inorg Chem 2017 Aug 31;56(16):9772-9780. Epub 2017 Jul 31.

Department of Chemistry, Georgetown University , 37th and O Streets NW, Washington, D.C. 20057, United States.

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http://dx.doi.org/10.1021/acs.inorgchem.7b01293DOI Listing
August 2017

Preparation and Characterization of Group 13 Cyanides.

Chemistry 2017 Jul 19;23(38):9054-9066. Epub 2017 May 19.

Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, Los Angeles, CA, 90089, USA.

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http://dx.doi.org/10.1002/chem.201700611DOI Listing
July 2017

Role of N-Heterocyclic Carbenes as Ligands in Iridium Carbonyl Clusters.

J Phys Chem A 2017 Jul 23;121(26):5029-5044. Epub 2017 Jun 23.

Department of Chemistry, The University of Alabama , Tuscaloosa, Alabama 35487, United States.

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http://dx.doi.org/10.1021/acs.jpca.7b04161DOI Listing
July 2017

Formation Mechanism of NF Salts and Extraordinary Enhancement of the Oxidizing Power of Fluorine by Strong Lewis Acids.

Angew Chem Int Ed Engl 2017 06 4;56(27):7924-7929. Epub 2017 May 4.

Department of Chemistry, The University of Alabama, Tuscaloosa, AL, 35487, USA.

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http://dx.doi.org/10.1002/anie.201701784DOI Listing
June 2017

Modeling the formation of TiO ultra-small nanoparticles.

Nanoscale 2017 Jun;9(21):7143-7162

Beijing Computational Science Research Center, Beijing, China.

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http://dx.doi.org/10.1039/c7nr01749aDOI Listing
June 2017

Formation and Characterization of Homoleptic Thorium Isocyanide Complexes.

Inorg Chem 2017 May 19;56(9):5060-5068. Epub 2017 Apr 19.

Department of Chemistry, The University of Alabama , Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.inorgchem.7b00196DOI Listing
May 2017

The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes.

J Am Chem Soc 2017 05 24;139(17):6082-6085. Epub 2017 Apr 24.

Department of Chemistry, Merkert Chemistry Center , Boston College, Chestnut Hill, Massachusetts 02467, United States.

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http://dx.doi.org/10.1021/jacs.7b02661DOI Listing
May 2017

Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works.

J Chem Theory Comput 2017 Mar 27;13(3):1057-1066. Epub 2017 Jan 27.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jctc.6b00971DOI Listing
March 2017

Properties of Lanthanide Hydroxide Molecules Produced in Reactions of Lanthanide Atoms with HO and H + O Mixtures: Roles of the +I, +II, +III, and +IV Oxidation States.

J Phys Chem A 2017 Mar 20;121(8):1779-1796. Epub 2017 Feb 20.

Chemistry Department, The University of Alabama , Tuscaloosa Alabama 34487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.6b12607DOI Listing
March 2017

Energetic Properties and Electronic Structure of [C,N,O,P] and [C,N,S,P] Isomers.

J Phys Chem A 2017 Mar 1;121(10):2180-2186. Epub 2017 Mar 1.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.6b12673DOI Listing
March 2017

Thorium and Uranium Hydride Phosphorus and Arsenic Bearing Molecules with Single and Double Actinide-Pnictogen and Bridged Agostic Hydrogen Bonds.

Inorg Chem 2017 Mar 14;56(5):2949-2957. Epub 2017 Feb 14.

Department of Chemistry, The University of Alabama , Tuscaloosa, Alabama 35487-0366, United States.

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http://dx.doi.org/10.1021/acs.inorgchem.6b03055DOI Listing
March 2017

Acid Gas Adsorption on Metal-Organic Framework Nanosheets as a Model of an "All-Surface" Material.

J Chem Theory Comput 2017 Mar 3;13(3):1341-1350. Epub 2017 Mar 3.

School of Chemical and Biomolecular Engineering, Georgia Institute of Technology , Atlanta, Georgia 30332-0100, United States.

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http://dx.doi.org/10.1021/acs.jctc.7b00041DOI Listing
March 2017

Single-Site Osmium Catalysts on MgO: Reactivity and Catalysis of CO Oxidation.

Chemistry 2017 Feb 30;23(11):2532-2536. Epub 2017 Jan 30.

Department of Chemical Engineering and (formerly) Materials Science, University of California, Davis, California, 95616, USA.

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http://dx.doi.org/10.1002/chem.201605131DOI Listing
February 2017

Acidity of M(VI)O(OH) for M = Group 6, 16, and U as Central Atoms.

J Phys Chem A 2017 Feb 27;121(5):1041-1050. Epub 2017 Jan 27.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.6b11889DOI Listing
February 2017

Benchmark-Quality Atomization Energies for BeH and BeH.

J Chem Theory Comput 2017 Feb 3;13(2):649-653. Epub 2017 Feb 3.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jctc.6b01154DOI Listing
February 2017

The Uranium(VI) Oxoazides [UO (N ) ⋅CH CN], [(bipy) (UO ) (N ) ], [(bipy)UO (N ) ] , [UO (N ) ] , and [(UO ) (N ) ].

Chemistry 2017 01 1;23(3):652-664. Epub 2016 Dec 1.

Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, Los Angeles, CA, 90089-1661, USA.

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http://dx.doi.org/10.1002/chem.201604154DOI Listing
January 2017

In Situ Natural Abundance O and Mg NMR Investigation of Aqueous Mg(OH) Dissolution in the Presence of Supercritical CO.

Environ Sci Technol 2016 11 27;50(22):12373-12384. Epub 2016 Oct 27.

Pacific Northwest National Laboratory , Richland, Washington 99354, United States.

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http://dx.doi.org/10.1021/acs.est.6b03443DOI Listing
November 2016

The Binary Group 4 Azides [PPh ] [Zr(N ) ] and [PPh ] [Hf(N ) ].

Angew Chem Int Ed Engl 2016 11 13;55(46):14350-14354. Epub 2016 Oct 13.

Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, Los Angeles, CA, 90089, USA.

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http://dx.doi.org/10.1002/anie.201609195DOI Listing
November 2016

Preparation and Characterization of Antimony and Arsenic Tricyanide and Their 2,2'-Bipyridine Adducts.

Chemistry 2016 Sep 5;22(37):13251-7. Epub 2016 Aug 5.

Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, Los Angeles, CA, 90089, USA.

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http://dx.doi.org/10.1002/chem.201602436DOI Listing
September 2016

Structural and Theoretical Study of Salts of the [B H ] Ion: Isolation of Multiple Isomers and Implications for Energy Storage.

Chempluschem 2016 Sep;81(9):903

Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal, QC, H3A 0B8, Canada.

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http://dx.doi.org/10.1002/cplu.201600379DOI Listing
September 2016

Structural and Theoretical Study of Salts of the [B H ] Ion: Isolation of Multiple Isomers and Implications for Energy Storage.

Chempluschem 2016 Sep 15;81(9):922-925. Epub 2016 Jun 15.

Department of Chemistry, McGill University, 801 Sherbrooke St. W., Montreal, QC, H3A 0B8, Canada.

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http://dx.doi.org/10.1002/cplu.201600270DOI Listing
September 2016

Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory.

J Chem Theory Comput 2016 Aug 20;12(8):3689-710. Epub 2016 Jul 20.

Department of Chemistry, The University of Alabama , Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jctc.6b00464DOI Listing
August 2016

Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl6.

J Chem Theory Comput 2016 Aug 25;12(8):3583-92. Epub 2016 Jul 25.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jctc.6b00327DOI Listing
August 2016

A Modular Synthetic Approach to Monocyclic 1,4-Azaborines.

Angew Chem Int Ed Engl 2016 07 30;55(29):8333-7. Epub 2016 May 30.

Department of Chemistry, Boston College, Chestnut Hill, MA, 02467, USA.

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http://dx.doi.org/10.1002/anie.201602840DOI Listing
July 2016

The niobium oxoazides [NbO(N3)3], [NbO(N3)3·2CH3CN], [(bipy)NbO(N3)3], Cs2[NbO(N3)5] and [PPh4]2[NbO(N3)5].

Dalton Trans 2016 Jun;45(26):10523-9

Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, Los Angeles, CA 90089-1661, USA.

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http://dx.doi.org/10.1039/c6dt01479hDOI Listing
June 2016

Blending materials composed of boron, nitrogen and carbon to transform approaches to liquid hydrogen stores.

Dalton Trans 2016 Apr 2;45(14):6196-203. Epub 2015 Dec 2.

Fundamental Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA 99352, USA.

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http://dx.doi.org/10.1039/c5dt04276cDOI Listing
April 2016

1,2-Ethanediol and 1,3-Propanediol Conversions over (MO3)3 (M = Mo, W) Nanoclusters: A Computational Study.

J Phys Chem A 2016 Mar 10;120(11):1897-907. Epub 2016 Mar 10.

Department of Chemistry, The University of Alabama , Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487, United States.

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http://dx.doi.org/10.1021/acs.jpca.6b00158DOI Listing
March 2016

Energetic Properties and Electronic Structure of [Si,N,S] and [Si,P,S] Isomers.

J Phys Chem A 2016 Mar 7;120(10):1691-7. Epub 2016 Mar 7.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.6b00918DOI Listing
March 2016

Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding.

J Comput Chem 2016 Feb 17;37(4):448-59. Epub 2015 Nov 17.

Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois, 60439.

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http://dx.doi.org/10.1002/jcc.24254DOI Listing
February 2016

Structures and Properties of the Products of the Reaction of Lanthanide Atoms with H2O: Dominance of the +II Oxidation State.

J Phys Chem A 2016 Feb 28;120(5):793-804. Epub 2016 Jan 28.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.5b11215DOI Listing
February 2016

Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations.

Inorg Chem 2016 Feb 27;55(4):1702-14. Epub 2016 Jan 27.

Department of Chemistry, Box 400319, University of Virginia , Charlottesville, Virginia 22904-4319, United States.

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http://dx.doi.org/10.1021/acs.inorgchem.5b02619DOI Listing
February 2016

The Synthesis, Characterization and Dehydrogenation of Sigma-Complexes of BN-Cyclohexanes.

Chemistry 2016 Jan 25;22(1):310-22. Epub 2015 Nov 25.

Department of Chemistry, University of Oxford, Mansfield Road, Oxford, OX1 3TA (UK).

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http://dx.doi.org/10.1002/chem.201502986DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4818983PMC
January 2016

Perfluoroalkyl Cobalt(III) Fluoride and Bis(perfluoroalkyl) Complexes: Catalytic Fluorination and Selective Difluorocarbene Formation.

J Am Chem Soc 2015 Dec 16;137(51):16064-73. Epub 2015 Dec 16.

Department of Chemistry and Biomolecular Sciences and Centre for Catalysis Research and Innovation, University of Ottawa , 30 Marie Curie, Ottawa, Ontario K1N 6N5, Canada.

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http://dx.doi.org/10.1021/jacs.5b12003DOI Listing
December 2015

The Molybdenum(V) and Tungsten(VI) Oxoazides [MoO(N3 )3 ], [MoO(N3 )3 ⋅2 CH3 CN], [(bipy)MoO(N3 )3 ], [MoO(N3 )5 ](2-) , [WO(N3 )4 ], and [WO(N3 )4 ⋅CH3 CN].

Angew Chem Int Ed Engl 2015 Dec 2;54(51):15550-5. Epub 2015 Nov 2.

Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, Los Angeles, CA 90089-1661 (USA).

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http://dx.doi.org/10.1002/anie.201505418DOI Listing
December 2015

Molecular and Dissociative Adsorption of Water on (TiO2)n Clusters, n = 1-4.

J Phys Chem A 2015 Nov 9;119(46):11406-21. Epub 2015 Nov 9.

Department of Chemistry, The University of Alabama , Tuscaloosa, Alabama 35487, United States.

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http://dx.doi.org/10.1021/acs.jpca.5b07697DOI Listing
November 2015

Gas-Phase Acidities of Phosphorylated Amino Acids.

J Phys Chem B 2015 Nov 4;119(46):14604-21. Epub 2015 Nov 4.

Chemistry Department, Shelby Hall, The University of Alabama , Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpcb.5b08616DOI Listing
November 2015

Reliable Potential Energy Surfaces for the Reactions of H2O with ThO2, PaO2(+), UO2(2+), and UO2(.).

J Phys Chem A 2015 Nov 11;119(46):11422-31. Epub 2015 Nov 11.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.5b08618DOI Listing
November 2015

Reaction of Laser-Ablated Uranium and Thorium Atoms with H2Se: A Rare Example of Selenium Multiple Bonding.

Inorg Chem 2015 Oct 29;54(20):9761-9. Epub 2015 Sep 29.

Institut für Chemie und Biochemie-Anorganische Chemie, Freie Universität Berlin , Fabeckstraße 34-36, D-14195 Berlin, Germany.

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http://dx.doi.org/10.1021/acs.inorgchem.5b01383DOI Listing
October 2015

Dynamics of Magnesite Formation at Low Temperature and High pCO2 in Aqueous Solution.

Environ Sci Technol 2015 Sep 11;49(17):10736-44. Epub 2015 Aug 11.

Pacific Northwest National Laboratory , P.O. Box 999, MS K8-96, Richland, Washington 99352, United States.

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http://dx.doi.org/10.1021/acs.est.5b02588DOI Listing
September 2015

Single-Site Zeolite-Anchored Organoiridium Carbonyl Complexes: Characterization of Structure and Reactivity by Spectroscopy and Computational Chemistry.

Chemistry 2015 Aug 3;21(33):11825-35. Epub 2015 Jul 3.

Department of Chemical Engineering and Materials Science, University of California, Davis, One Shields Avenue, Davis, California, 95616 (USA).

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http://dx.doi.org/10.1002/chem.201501277DOI Listing
August 2015

The First Molybdenum(VI) and Tungsten(VI) Oxoazides MO2(N3)2, MO2(N3)2⋅2 CH3CN, (bipy)MO2(N3)2, and [MO2(N3)4](2-) (M=Mo, W).

Angew Chem Int Ed Engl 2015 Aug 15;54(33):9581-5. Epub 2015 Jul 15.

Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, Los Angeles, CA 90089-1661 (USA).

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http://dx.doi.org/10.1002/anie.201504629DOI Listing
August 2015

The Vanadium(V) Oxoazides [VO(N3)3], [(bipy)VO(N3)3], and [VO(N3)5](2-).

Angew Chem Int Ed Engl 2015 Jul 12;54(31):9101-5. Epub 2015 Jun 12.

Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, Los Angeles, CA 90089-1661 (USA).

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http://dx.doi.org/10.1002/anie.201503985DOI Listing
July 2015

An Experimental and Computational Study of the Gas-Phase Acidities of the Common Amino Acid Amides.

J Phys Chem B 2015 Jul 21;119(30):9661-9. Epub 2015 Jul 21.

Department of Chemistry, The University of Alabama, Tuscaloosa, Alabama 35487, United States.

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http://dx.doi.org/10.1021/acs.jpcb.5b04486DOI Listing
July 2015

Gas Phase Properties of MX2 and MX4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium.

J Phys Chem A 2015 Jun 18;119(22):5790-803. Epub 2015 May 18.

†Department of Chemistry, The University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/acs.jpca.5b02544DOI Listing
June 2015

Diels-Alder Reactions of 1,2-Azaborines.

Angew Chem Int Ed Engl 2015 Jun 8;54(27):7823-7. Epub 2015 Jun 8.

Department of Chemistry, Boston College, Chestnut Hill, MA 02467 (USA).

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http://dx.doi.org/10.1002/anie.201503483DOI Listing
June 2015

Structures and energetics of (MgCO3)n clusters (n ≤ 16).

J Phys Chem A 2015 Apr 26;119(14):3419-28. Epub 2015 Mar 26.

‡Department of Chemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/jp511823kDOI Listing
April 2015

Late-Stage Functionalization of 1,2-Dihydro-1,2-azaborines via Regioselective Iridium-Catalyzed C-H Borylation: The Development of a New N,N-Bidentate Ligand Scaffold.

J Am Chem Soc 2015 Apr 20;137(16):5536-41. Epub 2015 Apr 20.

†Department of Chemistry, Boston College, Chestnut Hill, Massachusetts 02467-3860, United States.

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http://dx.doi.org/10.1021/jacs.5b01916DOI Listing
April 2015

Reactions of laser-ablated U atoms with (CN)2: infrared spectra and electronic structure calculations of UNC, U(NC)2, and U(NC)4 in solid argon.

Chem Commun (Camb) 2015 Mar;51(18):3899-902

University of Virginia, Department of Chemistry, Charlottesville, VA 22904-4319, USA.

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http://xlink.rsc.org/?DOI=C4CC09946J
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http://dx.doi.org/10.1039/c4cc09946jDOI Listing
March 2015

Prediction of the pKa's of aqueous metal ion +2 complexes.

J Phys Chem A 2015 Mar 16;119(12):2926-39. Epub 2015 Mar 16.

†Department of Chemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/jp5118272DOI Listing
March 2015

Mononuclear iridium dinitrogen complexes bonded to zeolite HY.

Chemistry 2015 Jan 7;21(2):631-40. Epub 2014 Nov 7.

Department of Chemical Engineering & Materials Science, University of California, Davis, One Shields Ave, Davis, CA 95616 (USA).

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http://dx.doi.org/10.1002/chem.201404794DOI Listing
January 2015

Bis-BN cyclohexane: a remarkably kinetically stable chemical hydrogen storage material.

J Am Chem Soc 2015 Jan 23;137(1):134-7. Epub 2014 Dec 23.

Department of Chemistry, Boston College , Chestnut Hill, Massachusetts 02467-3860, United States.

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http://pubs.acs.org/doi/10.1021/ja511766p
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http://dx.doi.org/10.1021/ja511766pDOI Listing
January 2015

An experimental and computational investigation into the gas-phase acidities of tyrosine and phenylalanine: three structures for deprotonated tyrosine.

J Phys Chem B 2014 Nov 23;118(44):12630-43. Epub 2014 Oct 23.

Department of Chemistry, The University of Alabama , Tuscaloosa, Alabama 35487, United States.

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http://dx.doi.org/10.1021/jp510037cDOI Listing
November 2014

Structures, vibrational frequencies, and stabilities of halogen cluster anions and cations, X(n)(+/-), n = 3, 4, and 5.

Inorg Chem 2014 Aug 17;53(15):8136-46. Epub 2014 Jul 17.

Department of Chemistry, The University of Alabama , Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/ic501211fDOI Listing
August 2014

Thermodynamic properties of the isomers of [HNOS], [HNO2 S], and [HNOS2 ] and the role of the central sulfur.

Chemistry 2014 Aug 14;20(33):10231-5. Epub 2014 Jul 14.

Department of Chemistry, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, AL 35487 (USA), Fax: (+1) 205-348-4704.

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http://dx.doi.org/10.1002/chem.201404076DOI Listing
August 2014

Rhodium-catalyzed B-H activation of 1,2-azaborines: synthesis and characterization of BN isosteres of stilbenes.

Org Lett 2014 Jun 11;16(12):3340-3. Epub 2014 Jun 11.

Department of Chemistry, Boston College , Chestnut Hill, Massachusetts 02467, United States.

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http://dx.doi.org/10.1021/ol501362wDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4068778PMC
June 2014

Structures and stabilities of (MgO)n nanoclusters.

J Phys Chem A 2014 May 21;118(17):3136-46. Epub 2014 Apr 21.

Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/jp412820zDOI Listing
May 2014

Properties of ThF(x) from infrared spectra in solid argon and neon with supporting electronic structure and thermochemical calculations.

J Phys Chem A 2014 Mar 6;118(11):2107-19. Epub 2014 Mar 6.

Department of Chemistry, The University of Alabama , Tuscaloosa, Alabama 35487-0336, United States.

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http://dx.doi.org/10.1021/jp412818rDOI Listing
March 2014