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Chemistry

D-Index
48
Citations
7447
World Ranking
15335
National Ranking
3882

Overview

David A. Hrovat is affiliated with the University of North Texas in the United States. Their research spans the fields of Materials Science and Engineering, with particular attention to subfields including Materials Chemistry, Biomedical Engineering, Renewable Energy, Sustainability and the Environment, Electronic, Optical and Magnetic Materials, and Oncology.

The main topics of their work focus on the luminescence properties of advanced materials and luminescence and fluorescent materials, as well as nanoplatforms for cancer theranostics. Other areas include metalloenzymes and iron-sulfur proteins, magnetism in coordination complexes, and the synthesis and properties of metal complexes.

Recent publications demonstrate an emphasis on nanoparticle chemistry, catalysis, and materials applications. Notable papers include:

  • Lanthanide-Doped Upconversion Nanoparticles: Exploring A Treasure Trove of NIR-Mediated Emerging Applications, 2023, ACS Applied Materials & Interfaces
  • Unlocking Long-Term Stability of Upconversion Nanoparticles with Biocompatible Phosphonate-Based Polymer Coatings, 2022, Nano Letters
  • Electrocatalytic proton-reduction behaviour of telluride-capped triiron clusters: tuning of overpotentials and stabilization of redox states relative to lighter chalcogenide analogues, 2020, Dalton Transactions

Frequent collaborators who have co-authored multiple publications with Hrovat include Karan Malhotra, Balmiki Kumar, Justin Van Houten, Paul A. E. Piunno, and Patrick T. Gunning.

Their work has appeared in several peer-reviewed journals with multiple publications in venues such as ACS Applied Materials & Interfaces, Nano Letters, and Dalton Transactions, highlighting a consistent output in journals focused on materials chemistry and nanoscience.

Best Publications

  • Proton-coupled electron transfer versus hydrogen atom transfer in benzyl/toluene, methoxyl/methanol, and phenoxyl/phenol self-exchange reactions

    James M Mayer;David A Hrovat;Jennie L Thomas;Weston Thatcher Borden

  • Transition-State Spectroscopy of Cyclooctatetraene

    PG Wenthold;DA Hrovat;WT Borden;WC Lineberger

  • Carbon Tunneling from a Single Quantum State

    Peter S. Zuev;Robert S. Sheridan;Titus V. Albu;Donald G. Truhlar

  • Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler

    Shu Fang;Ming-Shi Lee;David A. Hrovat;Weston Thatcher Borden

  • The Cope Rearrangement Revisited Again. Results of Ab Initio Calculations beyond the CASSCF Level

    David A. Hrovat;Keiji Morokuma;Weston Thatcher Borden

  • Ab initio calculations of the singlet-triplet energy difference in phenylnitrene

    David A. Hrovat;Edward E. Waali;Weston Thatcher Borden

  • CASSCF calculations find that a D8h geometry is the transition state for double bond shifting in cyclooctatetraene

    David A. Hrovat;Weston Thatcher Borden

  • C−N Bond Formation on Addition of Aryl Carbanions to the Electrophilic Nitrido Ligand in TpOs(N)Cl2

    Thomas J. Crevier;Brian K. Bennett;Jake D. Soper;Julie A. Bowman

  • MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET).

    Mark Lingwood;Jeff R. Hammond;David A. Hrovat;James M. Mayer

  • Lanthanide-Doped Upconversion Nanoparticles: Exploring A Treasure Trove of NIR-Mediated Emerging Applications

    Unknown

  • Is hyperconjugation responsible for the “gauche effect” in 1-fluoropropane and other 2-substituted-1-fluoroethanes?†

    Paul R. Rablen;Reinhard W. Hoffmann;David A. Hrovat;Weston Thatcher Borden

  • Transient Spectroscopy of a Derivative of 2,2-Difluoro-1,3-diphenylcyclopentane-1,3-diylA Persistent Localized Singlet 1,3-Diradical

    Waldemar Adam;Weston Thatcher Borden;Clemens Burda;Heather Foster

  • The iconoclastic dynamics of the 1,2,6-heptatriene rearrangement

    Stefan L. Debbert;Barry K. Carpenter;David A. Hrovat;Weston Thatcher Borden

  • A Becke3LYP/6-31G* Study of the Cope Rearrangements of Substituted 1,5-Hexadienes Provides Computational Evidence for a Chameleonic Transition State

    David A. Hrovat;Brett R. Beno;Holger Lange;Hi-Young Yoo

  • Nitroxyl Radical plus Hydroxylamine Pseudo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer

    Adam Wu;Elizabeth A. Mader;Ayan Datta;David A. Hrovat

  • Study of the chemistry of ortho- and para-biphenylnitrenes by laser flash photolysis and time-resolved IR experiments and by B3LYP and CASPT2 calculations.

    Meng-Lin Tsao;Nina Gritsan;Tammi R. James;Matthew S. Platz

  • Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects

    Ollie M. Gonzalez-James;Xue Zhang;Ayan Datta;David A. Hrovat

  • Slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds: the importance of intrinsic barriers.

    Christopher R. Waidmann;Xin Zhou;Erin A. Tsai;Werner Kaminsky

  • Ab initio calculations of the olefin strain energies of some pyramidalized alkenes

    David A. Hrovat;Weston Thatcher. Borden

  • Investigation of Cyclopropane Stereomutation by Quasiclassical Trajectories on an Analytical Potential Energy Surface

    David A. Hrovat;Shu Fang;Weston Thatcher Borden;Barry K. Carpenter

  • Oxidation of tertiary silanes by osmium tetroxide.

    Karine Valliant-Saunders;Erica Gunn;G. Robert Shelton;David A. Hrovat

  • Ab initio calculations on m-quinone. The ground state is a triplet

    Raymond C. Fort;Stephen J. Getty;David A. Hrovat;Paul M. Lahti

Frequent Co-Authors

Weston Thatcher Borden
Weston Thatcher Borden University of North Texas
Xue-Bin Wang
Xue-Bin Wang Pacific Northwest National Laboratory
Keiji Morokuma
Keiji Morokuma Kyoto University
Ayan Datta
Ayan Datta Indian Association for the Cultivation of Science
Stephen J. Blanksby
Stephen J. Blanksby Queensland University of Technology
Xiaoping Wang
Xiaoping Wang Oak Ridge National Laboratory
Richard G. Weiss
Richard G. Weiss Georgetown University
Nicholas J. Turro
Nicholas J. Turro Columbia University
Paul M. Lahti
Paul M. Lahti University of Massachusetts Amherst

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