Monica Vasiliu

Monica Vasiliu

UNVERIFIED PROFILE

Are you Monica Vasiliu?   Register this Author

Register author
Monica Vasiliu

Monica Vasiliu

Publications by authors named "Monica Vasiliu"

Are you Monica Vasiliu?   Register this Author

53Publications

694Reads

35Profile Views

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.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpca.9b11741DOI 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.

View Article

Download full-text PDF

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

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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

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

View Article

Download full-text PDF

Source
http://pubs.acs.org/doi/10.1021/acs.inorgchem.8b03235
Publisher Site
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.

View Article

Download full-text PDF

Source
http://doi.wiley.com/10.1002/chem.201803932
Publisher Site
http://dx.doi.org/10.1002/chem.201803932DOI Listing
March 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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpca.7b11441DOI 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.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpca.7b09056DOI 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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

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

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/chem.201700611DOI 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.

View Article

Download full-text PDF

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

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

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

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

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

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.

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

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

View Article

Download full-text PDF

Source
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.

View Article

Download full-text PDF

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

View Article

Download full-text PDF

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

View Article

Download full-text PDF

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

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1002/anie.201503985DOI 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.

View Article

Download full-text PDF

Source
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).

View Article

Download full-text PDF

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

View Article

Download full-text PDF

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

Electronic structure and photophysics of (C=C)tetra-p-tolylporphyrin2+.

Photochem Photobiol Sci 2013 Oct;12(10):1774-9

Department of Chemistry, Yonsei University, Shinchon-dong 134, Seodaemoon-gu, Seoul, 120-749, Republic of Korea.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1039/c3pp50155hDOI Listing
October 2013

Structural and energetic properties of closed shell XF(n) (X = Cl, Br, and I; n = 1-7) and XO(n)F(m) (X = Cl, Br, and I; n = 1-3; m = 0-6) molecules and ions leading to stability predictions for yet unknown compounds.

Inorg Chem 2012 Oct 25;51(20):10966-82. Epub 2012 Sep 25.

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

View Article

Download full-text PDF

Source
http://pubs.acs.org/doi/10.1021/ic301438b
Publisher Site
http://dx.doi.org/10.1021/ic301438bDOI Listing
October 2012

Spectroscopic and energetic properties of thorium(IV) molecular clusters with a hexanuclear core.

J Phys Chem A 2012 Jun 15;116(25):6917-26. Epub 2012 Jun 15.

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

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp303493tDOI Listing
June 2012

Heats of formation of MHxCly (M = Si, P, As, Sb) compounds and main group fluorides from high level electronic structure calculations.

J Phys Chem A 2012 Apr 28;116(14):3717-27. Epub 2012 Mar 28.

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

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp2119229DOI Listing
April 2012

Thorium(IV)-selenate clusters containing an octanuclear Th(IV) hydroxide/oxide core.

Inorg Chem 2012 Apr 12;51(7):4239-49. Epub 2012 Mar 12.

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

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ic202706sDOI Listing
April 2012

Thermodynamic properties of arsenic compounds and the heat of formation of the As atom from high level electronic structure calculations.

J Phys Chem A 2011 Dec 2;115(51):14667-76. Epub 2011 Dec 2.

Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA.

View Article

Download full-text PDF

Source
http://pubs.acs.org/doi/abs/10.1021/jp209097x
Publisher Site
http://dx.doi.org/10.1021/jp209097xDOI Listing
December 2011

Thorium(IV) molecular clusters with a hexanuclear Th core.

Inorg Chem 2011 Oct 8;50(19):9696-704. Epub 2011 Sep 8.

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

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ic2014946DOI Listing
October 2011

F+ and F⁻ affinities of simple N(x)F(y) and O(x)F(y) compounds.

Inorg Chem 2011 Mar 27;50(5):1914-25. Epub 2011 Jan 27.

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

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ic102310vDOI Listing
March 2011

Thermochemistry of Lewis adducts of BH3 and nucleophilic substitution of triethylamine on NH3BH3 in tetrahydrofuran.

Inorg Chem 2010 Nov 8;49(22):10512-21. Epub 2010 Oct 8.

Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/ic101481cDOI Listing
November 2010

Free energies for degradation reactions of 1,2,3-trichloropropane from ab initio electronic structure theory.

J Phys Chem A 2010 Nov 1;114(46):12269-82. Epub 2010 Nov 1.

William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, United States.

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp105726uDOI Listing
November 2010

Structures and heats of formation of simple alkaline earth metal compounds: fluorides, chlorides, oxides, and hydroxides for Be, Mg, and Ca.

J Phys Chem A 2010 Sep;114(34):9349-58

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

View Article

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp1050657DOI Listing
September 2010

Structures and heats of formation of simple alkali metal compounds: hydrides, chlorides, fluorides, hydroxides, and oxides for Li, Na, and K.

J Phys Chem A 2010 Apr;114(12):4272-81

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

View Article

Download full-text PDF

Source
http://pubs.acs.org/doi/abs/10.1021/jp911735c
Publisher Site
http://dx.doi.org/10.1021/jp911735cDOI Listing
April 2010