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G. C. Shields · SciRah

Researcher profile · Semantic Scholar

G. C. Shields

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G. C. Shields — researcher profile on SciRah

h-index: 38
Works: 151
Citations: 7,205

Most-cited papers

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy
C. Pérez, M. Muckle, D. Zaleski, Nathan A. Seifert +4 more
2012Science408 citations
Semantic Scholar
Benchmark structures and binding energies of small water clusters with anharmonicity corrections.
B. Temelso, Kaye A. Archer, G. C. Shields
2011Journal of Physical Chemistry A307 citations
Semantic Scholar
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
Jeremy O. Richardson, C. Pérez, S. Lobsiger, A. Reid +6 more
2016Science286 citations Open access
Semantic Scholar
Accurate predictions of water cluster formation, (H₂O)(n=2-10).
R. Shields, B. Temelso, Kaye A. Archer, T. E. Morrell +1 more
2010Journal of Physical Chemistry A240 citations
Semantic Scholar
Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer
C. Pérez, S. Lobsiger, Nathan A. Seifert, D. Zaleski +4 more
2013205 citations
Semantic Scholar
Theoretical Calculations of Acid Dissociation Constants: A Review Article
Kristin S. Alongi, G. C. Shields
2010152 citations
Semantic Scholar
Quantum mechanical study of sulfuric acid hydration: atmospheric implications.
B. Temelso, T. E. Morrell, R. Shields, M. Allodi +5 more
2012Journal of Physical Chemistry A120 citations
Semantic Scholar
Hydrogen bond cooperativity and the three-dimensional structures of water nonamers and decamers.
C. Pérez, D. Zaleski, Nathan A. Seifert, B. Temelso +3 more
2014Angewandte Chemie111 citations Open access
Semantic Scholar
Computational Approaches for the Prediction of pKa Values
G. C. Shields, P. Seybold
201398 citations
Semantic Scholar
The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters.
B. Temelso, G. C. Shields
2011Journal of Chemical Theory and Computation95 citations
Semantic Scholar
Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)n, n=2-5.
Meghan E. Dunn, Timothy M. Evans, K. Kirschner, G. C. Shields
2006Journal of Physical Chemistry A92 citations Open access
Semantic Scholar
Computational study of the hydration of sulfuric acid dimers: implications for acid dissociation and aerosol formation.
B. Temelso, T. Phan, G. C. Shields
2012Journal of Physical Chemistry A91 citations
Semantic Scholar
Computational estimation of pKa values
P. Seybold, G. C. Shields
201590 citations
Semantic Scholar
Do hydroxyl radical-water clusters, OH(H2O)n, n = 1-5, exist in the atmosphere?
M. Allodi, Meghan E. Dunn, Jovan Livada, K. Kirschner +1 more
2006Journal of Physical Chemistry A86 citations
Semantic Scholar
Global search for minimum energy (H2O)n clusters, n = 3-5.
Mary Beth Day, K. Kirschner, G. C. Shields
2005Journal of Physical Chemistry A75 citations
Semantic Scholar
Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation.
B. Temelso, E. Morrison, David L Speer, Bobby C. Cao +3 more
2018Journal of Physical Chemistry A62 citations Open access
Semantic Scholar
Hydration of the bisulfate ion: atmospheric implications.
Devon E Husar, B. Temelso, A. L. Ashworth, G. C. Shields
2012Journal of Physical Chemistry A62 citations
Semantic Scholar
ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn-Munkres Algorithm
B. Temelso, Joel M. Mabey, Toshiro Kubota, Nana Appiah-Padi +1 more
2017Journal of Chemical Information and Modeling60 citations Open access
Semantic Scholar
Hydration of the sulfuric acid-methylamine complex and implications for aerosol formation.
D. J. Bustos, B. Temelso, G. C. Shields
2014Journal of Physical Chemistry A53 citations Open access
Semantic Scholar
Ramachandran‐type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field
Amanda M. Salisburg, Ashley L. Deline, Katrina W. Lexa, G. C. Shields +1 more
2009Journal of Computational Chemistry49 citations
Semantic Scholar
Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene.
A. Steber, C. Pérez, B. Temelso, G. C. Shields +4 more
2017Journal of Physical Chemistry Letters42 citations Open access
Semantic Scholar
Comparison of density functional theory predictions of gas-phase deprotonation data
M. Liptak, G. C. Shields
200541 citations Open access
Semantic Scholar
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review
J. Elm, Daniel Ayoubi, M. Engsvang, A. B. Jensen +7 more
2023WIREs Computational Molecular Science40 citations Open access
Semantic Scholar
Atmospheric Implications for Formation of Clusters of Ammonium and One to Ten Water Molecules
T. E. Morrell, G. C. Shields
2010Journal of Physical Chemistry A36 citations Open access
Semantic Scholar
Exploration of the potential energy surfaces, prediction of atmospheric concentrations, and prediction of vibrational spectra for the HO2...(H2O)n (n = 1-2) hydrogen bonded complexes.
Kristin S. Alongi, T. Dibble, G. C. Shields, K. Kirschner
2006Journal of Physical Chemistry A35 citations Open access
Semantic Scholar
Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5,8-diradicals.
Frank C. Pickard, Rebecca L Shepherd, Amber E Gillis, Meghan E. Dunn +5 more
2006Journal of Physical Chemistry A34 citations
Semantic Scholar
Corannulene and its complex with water: a tiny cup of water.
C. Pérez, A. Steber, A. Rijs, B. Temelso +4 more
2017Physical Chemistry, Chemical Physics - PCCP32 citations Open access
Semantic Scholar
The Limitations of Certain Density Functionals in Modeling Neutral Water Clusters
G. C. Shields, K. Kirschner
200832 citations
Semantic Scholar
Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (H2SO4)3.
Luke A Kurfman, T. Odbadrakh, G. C. Shields
2021Journal of Physical Chemistry A31 citations
Semantic Scholar
Particle formation and surface processes on atmospheric aerosols: A review of applied quantum chemical calculations
Angelina Leonardi, Heather M. Ricker, Ariel Gale, Benjamin T. Ball +3 more
202030 citations Open access
Semantic Scholar
Thermodynamics of the Hydroxyl Radical Addition to Isoprene
M. Allodi, K. Kirschner, G. C. Shields
2008Journal of Physical Chemistry A30 citations Open access
Semantic Scholar
CCSD(T), W1, and other model chemistry predictions for gas‐phase deprotonation reactions
Frank C. Pickard, Daniel R. Griffith, S. J. Ferrara, M. Liptak +2 more
200630 citations
Semantic Scholar
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry.
T. Odbadrakh, Ariel Gale, Benjamin T. Ball, B. Temelso +1 more
2020Journal of Visualized Experiments28 citations Open access
Semantic Scholar
Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions.
G. M. Hartt, G. C. Shields, K. Kirschner
2008Journal of Physical Chemistry A28 citations
Semantic Scholar
Hydrogen-Bond Topology Is More Important Than Acid/Base Strength in Atmospheric Prenucleation Clusters.
Shannon Harold, Conor J. Bready, Leah A Juechter, Luke A Kurfman +5 more
2022Journal of Physical Chemistry A27 citations Open access
Semantic Scholar
Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters.
B. Temelso, Carla R Renner, G. C. Shields
2015Journal of Chemical Theory and Computation27 citations Open access
Semantic Scholar
Computational design and experimental discovery of an antiestrogenic peptide derived from alpha-fetoprotein.
K. Kirschner, Katrina W. Lexa, Amanda M. Salisburg, Katherine A. Alser +5 more
2007Journal of the American Chemical Society26 citations Open access
Semantic Scholar
Experimental and theoretical study of the OH vibrational spectra and overtone chemistry of gas-phase vinylacetic acid.
Meghan E. Dunn, G. C. Shields, Kaito Takahashi, R. T. Skodje +1 more
2008Journal of Physical Chemistry A25 citations Open access
Semantic Scholar
Pople's Gaussian‐3 model chemistry applied to an investigation of (H2O)8 water clusters
Mary Beth Day, K. Kirschner, G. C. Shields
200524 citations
Semantic Scholar
Ligand-to-Metal Charge-Transfer Photophysics and Photochemistry of Emissive d0 Titanocenes: A Spectroscopic and Computational Investigation.
Henry C London, Thomas J Whittemore, Ariel Gale, Colin D. McMillen +5 more
2021Inorganic Chemistry23 citations
Semantic Scholar
Crystal Structure of a CAP-DNA Complex: The DNA Is Bent by 90°
S. C. Schultz, G. C. Shields, T. Steitz
2020Structural Insights into Gene Expression and Protein Synthesis21 citations
Semantic Scholar
Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry ( MERCURY )
G. C. Shields
2020International Journal of Quantum Chemistry21 citations Open access
Semantic Scholar
Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications.
B. Temelso, K. L. Klein, Joel W Mabey, C. Pérez +3 more
2018Journal of Chemical Theory and Computation21 citations Open access
Semantic Scholar
Efficient and Accurate Characterization of the Bergman Cyclization for Several Enediynes Including an Expanded Substructure of Esperamicin A1
Edward C. Sherer, K. Kirschner, Frank C. Pickard, Chantelle M. Rein +2 more
2008Journal of Physical Chemistry B21 citations Open access
Semantic Scholar
In search of CS2(H2O)(n=1-4) clusters.
K. Kirschner, G. M. Hartt, Timothy M. Evans, G. C. Shields
2007Journal of Chemical Physics19 citations
Semantic Scholar
Monomers of Glycine and Serine Have a Limited Ability to Hydrate in the Atmosphere.
Benjamin T. Ball, Sara Vanovac, T. Odbadrakh, G. C. Shields
2021Journal of Physical Chemistry A18 citations
Semantic Scholar
Photochemistry and Photophysics of Charge-Transfer Excited States in Emissive d10/d0 Heterobimetallic Titanocene Tweezer Complexes.
Henry C London, David Y. Pritchett, Jared A. Pienkos, Colin D. McMillen +7 more
2022Inorganic Chemistry16 citations
Semantic Scholar
Structural analysis of α-fetoprotein (AFP)-like peptides with anti-breast-cancer properties.
B. Temelso, Katherine A. Alser, A. Gauthier, A. Palmer +1 more
2014Journal of Physical Chemistry B16 citations
Semantic Scholar
Water-Mediated Peptide Bond Formation in the Gas Phase: A Model Prebiotic Reaction.
Ariel Gale, T. Odbadrakh, Benjamin T. Ball, G. C. Shields
2020Journal of Physical Chemistry A15 citations Open access
Semantic Scholar
The Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY): Twenty Years of Exceptional Success Supporting Undergraduate Research and Inclusive Excellence
G. C. Shields
2020Council on Undergraduate Research Quarterly15 citations Open access
Semantic Scholar

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K. Kirschner×15
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C. Pérez×7
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Z. Kisiel×6
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T. Odbadrakh×6

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Meghan E. Dunn×4

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Benjamin T. Ball×4

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Nathan A. Seifert×3

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Kaye A. Archer×3

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