George C Shields

George C Shields

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George C Shields

George C Shields

Publications by authors named "George C Shields"

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Water induces the same crown shapes as Li or Na in 15-crown-5 ether: a broadband rotational study.

Phys Chem Chem Phys 2019 Feb;21(6):2875-2881

Deutsches Elektronen-Synchrotron (DESY), Hamburg, Germany.

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http://dx.doi.org/10.1039/c8cp05552aDOI Listing
February 2019

Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation.

J Phys Chem A 2018 Feb 6;122(6):1612-1622. Epub 2018 Feb 6.

Provost's Office and Department of Chemistry, Furman University , Greenville, South Carolina 29613, United States.

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http://dx.doi.org/10.1021/acs.jpca.7b11236DOI Listing
February 2018

Exploring the Rich Potential Energy Surface of (HO) and Its Physical Implications.

J Chem Theory Comput 2018 Feb 1;14(2):1141-1153. Epub 2018 Feb 1.

Provost's Office and Department of Chemistry, Furman University , Greenville, South Carolina 29613, United States.

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http://dx.doi.org/10.1021/acs.jctc.7b00938DOI Listing
February 2018

Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene.

J Phys Chem Lett 2017 Dec 13;8(23):5744-5750. Epub 2017 Nov 13.

Deutsches Elektronen-Synchrotron , Notkestrasse 85, D-22607 Hamburg, Germany.

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http://dx.doi.org/10.1021/acs.jpclett.7b02695DOI Listing
December 2017

Corannulene and its complex with water: a tiny cup of water.

Phys Chem Chem Phys 2017 Jun;19(22):14214-14223

Max-Planck-Institut für Struktur und Dynamik der Materie and The Hamburg Centre for Ultrafast Imaging at the Universität Hamburg, Luruper Chaussee 149, D-22761 Hamburg, Germany.

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http://dx.doi.org/10.1039/c7cp01506bDOI Listing
June 2017

ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn-Munkres Algorithm.

J Chem Inf Model 2017 05 3;57(5):1045-1054. Epub 2017 May 3.

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University , Lewisburg, Pennsylvania 17837, United States.

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http://dx.doi.org/10.1021/acs.jcim.6b00546DOI Listing
May 2017

Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters.

J Chem Theory Comput 2015 Apr;11(4):1439-48

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University , Lewisburg, Pennsylvania 17837, United States.

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http://dx.doi.org/10.1021/ct500944vDOI Listing
April 2015

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

Angew Chem Int Ed Engl 2014 Dec 27;53(52):14368-72. Epub 2014 Oct 27.

Department of Chemistry, University of Virginia, McCormick Rd., Charlottesville, VA 22904-4319 (USA).

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http://dx.doi.org/10.1002/anie.201407447DOI Listing
December 2014

Hydration of the sulfuric acid-methylamine complex and implications for aerosol formation.

J Phys Chem A 2014 Sep 28;118(35):7430-41. Epub 2014 Apr 28.

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University , Lewisburg, Pennsylvania 17837, United States.

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http://dx.doi.org/10.1021/jp500015tDOI Listing
September 2014

Structural analysis of α-fetoprotein (AFP)-like peptides with anti-breast-cancer properties.

J Phys Chem B 2014 May 22;118(17):4514-26. Epub 2014 Apr 22.

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University , Lewisburg, Pennsylvania 17837, United States.

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http://dx.doi.org/10.1021/jp500017bDOI Listing
May 2014

Computational study of the hydration of sulfuric acid dimers: implications for acid dissociation and aerosol formation.

J Phys Chem A 2012 Oct 25;116(39):9745-58. Epub 2012 Sep 25.

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, Pennsylvania 17837, USA.

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http://dx.doi.org/10.1021/jp3054394DOI Listing
October 2012

Hydration of the bisulfate ion: atmospheric implications.

J Phys Chem A 2012 May 18;116(21):5151-63. Epub 2012 May 18.

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, Pennsylvania 17837, USA.

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http://www.linux.bucknell.edu/shields/pubs/HusarTAS2012.pdf
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http://pubs.acs.org/doi/abs/10.1021/jp300717j
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http://dx.doi.org/10.1021/jp300717jDOI Listing
May 2012

Structures of cage, prism, and book isomers of water hexamer from broadband rotational spectroscopy.

Science 2012 May;336(6083):897-901

Department of Chemistry, University of Virginia, McCormick Road, Charlottesville, VA 22903, USA.

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http://dx.doi.org/10.1126/science.1220574DOI Listing
May 2012

Quantum mechanical study of sulfuric acid hydration: atmospheric implications.

J Phys Chem A 2012 Mar 22;116(9):2209-24. Epub 2012 Feb 22.

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, Pennsylvania 17837, United States.

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http://dx.doi.org/10.1021/jp2119026DOI Listing
March 2012

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

J Phys Chem A 2011 Nov 7;115(43):12034-46. Epub 2011 Oct 7.

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, Pennsylvania 17837, USA.

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http://dx.doi.org/10.1021/jp2069489DOI Listing
November 2011

The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters.

J Chem Theory Comput 2011 Sep 5;7(9):2804-17. Epub 2011 Aug 5.

Dean's Office, College of Arts and Sciences, Department of Chemistry, Bucknell University , Lewisburg, Pennsylvania 17837, United States.

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http://dx.doi.org/10.1021/ct2003308DOI Listing
September 2011

Accurate predictions of water cluster formation, (H₂O)(n=2-10).

J Phys Chem A 2010 Nov;114(43):11725-37

Dean's Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, Pennsylvania 17837, USA.

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http://www.linux.bucknell.edu/shields/pubs/ShieldsTAMS2010.p
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http://pubs.acs.org/doi/abs/10.1021/jp104865w
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http://dx.doi.org/10.1021/jp104865wDOI Listing
November 2010

Atmospheric implications for formation of clusters of ammonium and 1-10 water molecules.

J Phys Chem A 2010 Apr;114(12):4266-71

Dean's Office and Department of Chemistry & Physics, College of Science and Technology, Armstrong Atlantic State University, 11935 Abercorn Street, Savannah, Georgia 31419, USA.

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http://dx.doi.org/10.1021/jp911493bDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2861715PMC
April 2010

Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field.

J Comput Chem 2009 Apr;30(6):910-21

Chemistry Department, Center for Molecular Design, Hamilton College Clinton, New York 13323, USA.

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http://dx.doi.org/10.1002/jcc.21099DOI Listing
April 2009

Antiestrogenic and anticancer activities of peptides derived from the active site of alpha-fetoprotein.

J Pept Sci 2009 Apr;15(4):319-25

Laboratory for Cancer Control, Albany Medical College, Albany, NY 12208, USA.

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http://dx.doi.org/10.1002/psc.1119DOI Listing
April 2009

Computational approaches for the design of peptides with anti-breast cancer properties.

Authors:
George C Shields

Future Med Chem 2009 Apr;1(1):201-12

Department of Chemistry and Physics, College of Science and Technology, Armstrong Atlantic State University, 11935 Abercorn Street, Savannah, GA 31419, USA.

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http://dx.doi.org/10.4155/fmc.09.13DOI Listing
April 2009

Experimental and theoretical study of the OH vibrational spectra and overtone chemistry of gas-phase vinylacetic acid.

J Phys Chem A 2008 Oct 18;112(41):10226-35. Epub 2008 Sep 18.

Department of Chemistry and Biochemistry, University of Colorado, Campus Box 215, Boulder, Colorado 80309, USA.

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http://dx.doi.org/10.1021/jp805746tDOI Listing
October 2008

Thermodynamics of the hydroxyl radical addition to isoprene.

J Phys Chem A 2008 Jul 4;112(30):7064-71. Epub 2008 Jul 4.

Department of Chemistry, Center for Molecular Design, Hamilton College, 198 College Hill Road, Clinton, NY 13323, USA.

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http://dx.doi.org/10.1021/jp801869cDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2488963PMC
July 2008

Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions.

J Phys Chem A 2008 May 18;112(19):4490-5. Epub 2008 Apr 18.

Hamilton College, Department of Chemistry, Center for Molecular Design, 198 College Hill Road, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/jp800229kDOI Listing
May 2008

Computational design and experimental discovery of an antiestrogenic peptide derived from alpha-fetoprotein.

J Am Chem Soc 2007 May 19;129(19):6263-8. Epub 2007 Apr 19.

Hamilton College, Department of Chemistry, Center for Molecular Design, 198 College Hill Road, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/ja070202wDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4272344PMC
May 2007

In search of CS2(H2O)(n=1-4) clusters.

J Chem Phys 2007 Apr;126(15):154320

Department of Chemistry, Hamilton College, Clinton, NY 13323, USA.

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http://dx.doi.org/10.1063/1.2436878DOI Listing
April 2007

Do hydroxyl radical-water clusters, OH(H2O)n, n = 1-5, exist in the atmosphere?

J Phys Chem A 2006 Dec;110(49):13283-9

Department of Chemistry, Hamilton College, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/jp064468lDOI Listing
December 2006

Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)n, n=2-5.

J Phys Chem A 2006 Jan;110(1):303-9

Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/jp054958yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2548414PMC
January 2006

Global search for minimum energy (H2O)n clusters, n = 3-5.

J Phys Chem A 2005 Aug;109(30):6773-8

Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/jp0513317DOI Listing
August 2005

First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine.

J Comput Chem 2005 Jul;26(10):980-6

Division of Clinical Pharmacology and Experimental Therapeutics, College of Physicians & Surgeons, Columbia University, 630 West 168th Street, New York, New York 10032, USA.

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http://dx.doi.org/10.1002/jcc.20241DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2875688PMC
July 2005

Absolute pK(a) determinations for substituted phenols.

J Am Chem Soc 2002 Jun;124(22):6421-7

Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323, USA.

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http://dx.doi.org/10.1021/ja012474jDOI Listing
June 2002