| Crystal structure of a CAP-DNA complex: the DNA is bent by 90 SC Schultz, GC Shields, TA Steitz Science 253 (5023), 1001-1007, 1991 | 1433 | 1991 |
| Accurate p K a calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods MD Liptak, GC Shields Journal of the American Chemical Society 123 (30), 7314-7319, 2001 | 668 | 2001 |
| Absolute p K a determinations for substituted phenols MD Liptak, KC Gross, PG Seybold, S Feldgus, GC Shields Journal of the American Chemical Society 124 (22), 6421-6427, 2002 | 659 | 2002 |
| Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy C Pérez, MT Muckle, DP Zaleski, NA Seifert, B Temelso, GC Shields, ... Science 336 (6083), 897-901, 2012 | 465 | 2012 |
| Benchmark structures and binding energies of small water clusters with anharmonicity corrections B Temelso, KA Archer, GC Shields The Journal of Physical Chemistry A 115 (43), 12034-12046, 2011 | 339 | 2011 |
| Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism JO Richardson, C Pérez, S Lobsiger, AA Reid, B Temelso, GC Shields, ... Science 351 (6279), 1310-1313, 2016 | 333 | 2016 |
| Accurate Predictions of Water Cluster Formation, (H2O)n=2−10 RM Shields, B Temelso, KA Archer, TE Morrell, GC Shields The Journal of Physical Chemistry A 114 (43), 11725-11737, 2010 | 251 | 2010 |
| Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer C Pérez, S Lobsiger, NA Seifert, DP Zaleski, B Temelso, GC Shields, ... Chemical Physics Letters 571, 1-15, 2013 | 242 | 2013 |
| Theoretical calculations of acid dissociation constants: a review article KS Alongi, GC Shields Annual reports in computational chemistry 6, 113-138, 2010 | 240 | 2010 |
| Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian‐n models combined … MD Liptak, GC Shields International Journal of Quantum Chemistry 85 (6), 727-741, 2001 | 226 | 2001 |
| Ability of the PM3 quantum‐mechanical method to model intermolecular hydrogen bonding between neutral molecules MW Jurema, GC Shields Journal of computational chemistry 14 (1), 89-104, 1993 | 211 | 1993 |
| Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods AM Toth, MD Liptak, DL Phillips, GC Shields The Journal of Chemical Physics 114 (10), 4595-4606, 2001 | 206 | 2001 |
| Molecular Dynamics Simulations of the d (T⊙ A⊙ T) Triple Helix GC Shields, CA Laughton, M Orozco Journal of the American Chemical Society 119 (32), 7463-7469, 1997 | 189 | 1997 |
| 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 … ME Dunn, EK Pokon, GC Shields Journal of the American Chemical Society 126 (8), 2647-2653, 2004 | 186 | 2004 |
| Accurate Experimental Values for the Free Energies of Hydration of H+, OH-, and H3O+ MW Palascak, GC Shields The Journal of Physical Chemistry A 108 (16), 3692-3694, 2004 | 159 | 2004 |
| Computational approaches for the prediction of pKa values GC Shields, PG Seybold CRC Press, 2013 | 145 | 2013 |
| Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data EK Pokon, MD Liptak, S Feldgus, GC Shields The Journal of Physical Chemistry A 105 (45), 10483-10487, 2001 | 142 | 2001 |
| Hydrogen Bond Cooperativity and the Three‐Dimensional Structures of Water Nonamers and Decamers C Pérez, DP Zaleski, NA Seifert, B Temelso, GC Shields, Z Kisiel, BH Pate Angewandte Chemie International Edition 53 (52), 14368-14372, 2014 | 126 | 2014 |
| Quantum mechanical study of sulfuric acid hydration: atmospheric implications B Temelso, TE Morrell, RM Shields, MA Allodi, EK Wood, KN Kirschner, ... The Journal of Physical Chemistry A 116 (9), 2209-2224, 2012 | 122 | 2012 |
| Molecular Dynamics Simulation of a PNA⊙ DNA⊙ PNA Triple Helix in Aqueous Solution GC Shields, CA Laughton, M Orozco Journal of the American Chemical Society 120 (24), 5895-5904, 1998 | 122 | 1998 |
Frank C Pickard IVModernaVerified email at modernatx.com
