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Jurema, Marcus W., Kirschner, Karl N., Shields, George C. (1993) Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method. Journal of Computational Chemistry, 14 (11). 1326-1332 doi:10.1002/jcc.540141109

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Reference TypeJournal (article/letter/editorial)
TitleModeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method
JournalJournal of Computational Chemistry
AuthorsJurema, Marcus W.Author
Kirschner, Karl N.Author
Shields, George C.Author
Year1993 (November)Volume14
Issue11
PublisherWiley
DOIdoi:10.1002/jcc.540141109Search in ResearchGate
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Mindat Ref. ID3146005Long-form Identifiermindat:1:5:3146005:1
GUID0
Full ReferenceJurema, Marcus W., Kirschner, Karl N., Shields, George C. (1993) Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method. Journal of Computational Chemistry, 14 (11). 1326-1332 doi:10.1002/jcc.540141109
Plain TextJurema, Marcus W., Kirschner, Karl N., Shields, George C. (1993) Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method. Journal of Computational Chemistry, 14 (11). 1326-1332 doi:10.1002/jcc.540141109
In(1993, November) Journal of Computational Chemistry Vol. 14 (11) Wiley

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Jurema, Marcus W., Shields, George C. (1993) Ability of the PM3 quantum-mechanical method to modelintermolecular hydrogen bonding between neutral molecules. Journal of Computational Chemistry, 14 (1). 89-104 doi:10.1002/jcc.540140113
Temelso, Berhane, Köddermann, Thorsten, Kirschner, Karl N., Klein, Katurah, Shields, George C. (2013) Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach. Computational and Theoretical Chemistry, 1021. 240-248 doi:10.1016/j.comptc.2013.07.039
Dunn, Meghan E., Evans, Timothy M., Kirschner, Karl N., Shields, George C. (2006) Prediction of Accurate Anharmonic Experimental Vibrational Frequencies for Water Clusters, (H2O)n,n= 2−5. The Journal of Physical Chemistry A, 110 (1). 303-309 doi:10.1021/jp054958y
Allodi, Marco A., Dunn, Meghan E., Livada, Jovan, Kirschner, Karl N., Shields, George C. (2006) Do Hydroxyl Radical−Water Clusters, OH(H2O)n,n= 1−5, Exist in the Atmosphere?. The Journal of Physical Chemistry A, 110 (49). 13283-13289 doi:10.1021/jp064468l
Kirschner, Karl N., Hartt, Gregory M., Evans, Timothy M., Shields, George C. (2007) In search of CS2(H2O)n=1–4 clusters. The Journal of Chemical Physics, 126 (15). 154320pp. doi:10.1063/1.2436878
Day, Mary Beth, Kirschner, Karl N., Shields, George C. (2005) Global Search for Minimum Energy (H2O)nClusters,n= 3−5. The Journal of Physical Chemistry A, 109 (30). 6773-6778 doi:10.1021/jp0513317
Salisburg, Amanda M., Deline, Ashley L., Lexa, Katrina W., Shields, George C., Kirschner, Karl N. (2009) Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field. Journal of Computational Chemistry, 30 (6). 910-921 doi:10.1002/jcc.21099
Anders, Ernst, Koch, Rainer, Freunscht, Peter (1993) Optimization and application of lithium parameters for PM3. Journal of Computational Chemistry, 14 (11). 1301-1312 doi:10.1002/jcc.540141106
Alongi, Kristin S., Dibble, Theodore S., Shields, George C., Kirschner, Karl N. (2006) 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. The Journal of Physical Chemistry A, 110 (10). 3686-3691 doi:10.1021/jp057165k
Temelso, Berhane, Morrell, Thomas E., Shields, Robert M., Allodi, Marco A., Wood, Elena K., Kirschner, Karl N., Castonguay, Thomas C., Archer, Kaye A., Shields, George C. (2012) Quantum Mechanical Study of Sulfuric Acid Hydration: Atmospheric Implications. The Journal of Physical Chemistry A, 116 (9). 2209-2224 doi:10.1021/jp2119026
Kirschner, Karl N., Shields, George C. (1996) Quantum mechanical investigation of cyclic 3′,5′-adenosine monophosphate, the second hormonal messenger. Journal of Molecular Structure: THEOCHEM, 362. 297-304 doi:10.1016/0166-1280(95)04422-1
 
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