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George C. Shields

George C. Shields

D-Index & Metrics

Chemistry

D-Index
42
Citations
9826
World Ranking
17386
National Ranking
4256

Overview

George C. Shields is affiliated with Furman University in the United States. Their research primarily spans the fields of Earth and Planetary Sciences, Physics and Astronomy, and Chemistry, with focused expertise in Atmospheric Science, Atomic and Molecular Physics and Optics, Physical and Theoretical Chemistry, Molecular Biology, and Spectroscopy.

Their work addresses key topics including:

  • Advanced Chemical Physics Studies
  • Atmospheric Ozone and Climate
  • Atmospheric Chemistry and Aerosols
  • Various Chemistry Research Topics
  • Genetics, Bioinformatics, and Biomedical Research
  • Molecular Spectroscopy and Structure
  • Origins and Evolution of Life

Shields has contributed to multiple academic journals, publishing frequently in:

  • The Journal of Physical Chemistry A
  • International Journal of Quantum Chemistry
  • Environmental Science Atmospheres
  • Inorganic Chemistry
  • Journal of Visualized Experiments

Frequent co-authors in their collaborative research include Conor J. Bready, Tuguldur T. Odbadrakh, Ariel Gale, Vance R. Fowler, and Benjamin T. Ball.

Recent papers authored or co-authored by Shields cover topics related to quantum chemical modeling, atmospheric nucleation, surface processes on aerosols, and computational chemistry education. These include:

  • "Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review," 2023, Wiley Interdisciplinary Reviews Computational Molecular Science
  • "Particle formation and surface processes on atmospheric aerosols: A review of applied quantum chemical calculations," 2020, International Journal of Quantum Chemistry
  • "Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (H2SO4)3," 2021, The Journal of Physical Chemistry A
  • "Hydrogen-Bond Topology Is More Important Than Acid/Base Strength in Atmospheric Prenucleation Clusters," 2022, The Journal of Physical Chemistry A
  • "Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)," 2020, International Journal of Quantum Chemistry

Best Publications

  • Crystal structure of a CAP-DNA complex: the DNA is bent by 90 degrees.

    Steve C. Schultz;George C. Shields;Thomas A. Steitz

  • Accurate pKa Calculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods

    Matthew D. Liptak;George C. Shields

  • Absolute pKa determinations for substituted phenols

    Matthew D. Liptak;Kevin C. Gross;Paul G. Seybold;Steven Feldgus

  • Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy

    Cristóbal Pérez;Matt T. Muckle;Daniel P. Zaleski;Nathan A. Seifert

  • Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

    Jeremy O. Richardson;Jeremy O. Richardson;Cristóbal Pérez;Simon Lobsiger;Adam A. Reid

  • Benchmark structures and binding energies of small water clusters with anharmonicity corrections.

    Berhane Temelso;Kaye A. Archer;George C. Shields

  • Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

    Robert M. Shields;Berhane Temelso;Kaye A. Archer;Thomas E. Morrell

  • Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian‐n models combined with CPCM continuum solvation methods

    Matthew D. Liptak;George C. Shields

  • Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer

    Cristóbal Pérez;Simon Lobsiger;Nathan A. Seifert;Daniel P. Zaleski

  • Theoretical Calculations of Acid Dissociation Constants: A Review Article

    Kristin S. Alongi;George C. Shields

  • Thermodynamics of forming water clusters at various temperatures and pressures by Gaussian-2, Gaussian-3, complete basis set-QB3, and complete basis set-APNO model chemistries; implications for atmospheric chemistry.

    Meghan E. Dunn;Emma K. Pokon;George C. Shields

  • Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

    Ann Marie Toth;Matthew D. Liptak;Danielle L. Phillips;George C. Shields

  • Ability of the PM3 quantum-mechanical method to model inter molecular hydrogen bonding between neutral molecules

    Marcus W. Jurema;George C. Shields

  • Molecular Dynamics Simulations of the d(T·A·T) Triple Helix

    George C. Shields;Charles A. Laughton;Modesto Orozco

  • Accurate Experimental Values for the Free Energies of Hydration of H + , OH - , and H3O +

    Matthew W. Palascak;George C. Shields

  • Comparison of CBS-QB3, CBS-APNO, and G3 Predictions of Gas Phase Deprotonation Data

    Emma K. Pokon;Matthew D. Liptak;Steven Feldgus;George C. Shields

  • Computational Approaches for the Prediction of pKa Values

    George C. Shields;Paul G. Seybold

  • Hydrogen bond cooperativity and the three-dimensional structures of water nonamers and decamers.

    Cristóbal Pérez;Daniel P. Zaleski;Nathan A. Seifert;Berhane Temelso

  • Quantum Mechanical Study of Sulfuric Acid Hydration: Atmospheric Implications

    Berhane Temelso;Thomas E. Morrell;Robert M. Shields;Marco A. Allodi

  • Molecular Dynamics Simulation of a PNA·DNA·PNA Triple Helix in Aqueous Solution

    George C. Shields;Charles A. Laughton;Modesto Orozco

Frequent Co-Authors

David J. Wales
David J. Wales University of Cambridge
Thomas A. Steitz
Thomas A. Steitz Yale University
Modesto Orozco
Modesto Orozco University of Barcelona
Igor V. Alabugin
Igor V. Alabugin Florida State University
Chang-Guo Zhan
Chang-Guo Zhan University of Kentucky
Charles A. Laughton
Charles A. Laughton University of Nottingham
David W. Pratt
David W. Pratt University of Vermont
Luca Foschini
Luca Foschini University of Bologna
Lorena S. Beese
Lorena S. Beese Duke University
Paul S. Freemont
Paul S. Freemont Imperial College London

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