List of works - George C Shields

Accurate pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods

scientific article published on 01 August 2001

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

scientific article

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

scientific article published on 11 April 2017

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

scientific article published on April 2010

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

scientific article published on 3 November 2011

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

scientific article published on 7 November 2017

Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with water and ammonia; atmospheric implications

scientific article published on 01 June 2005

Computational Study of the Hydration of Sulfuric Acid Dimers: Implications for Acid Dissociation and Aerosol Formation

scientific article published on 25 September 2012

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

scientific article

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

scientific article

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

scientific article

Do Hydroxyl Radical−Water Clusters, OH(H2O)n,n= 1−5, Exist in the Atmosphere?

scientific article published on 01 December 2006

Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation.

scientific article

Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1.

scientific article published on December 2008

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

scientific article published on 18 September 2008

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.

scientific article published on March 2006

Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications.

scientific article published on 12 January 2018

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

scientific article published on 01 August 2005

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

scientific article published on 18 April 2008

Hydration of the Bisulfate Ion: Atmospheric Implications

scientific article published on 18 May 2012

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

scientific article published on 28 April 2014

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

scientific article

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

scientific article published in April 2015

Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5,8-diradicals.

scientific article published in February 2006

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

scientific article

Structural Analysis of α-Fetoprotein (AFP)-like Peptides with Anti-Breast-Cancer Properties

scientific article published on 22 April 2014

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

scientific article

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

scientific article published on 5 August 2011

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

scientific article published on 01 March 2004

Thermodynamics of the hydroxyl radical addition to isoprene

scientific article published on 4 July 2008

Water-Mediated Peptide Bond Formation in the Gas Phase: A Model Prebiotic Reaction

scientific article published on 29 April 2020

List of works by George C Shields

Accurate pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods

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

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

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

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

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

Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with water and ammonia; atmospheric implications

Computational Study of the Hydration of Sulfuric Acid Dimers: Implications for Acid Dissociation and Aerosol Formation

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

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

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

Do Hydroxyl Radical−Water Clusters, OH(H2O)n,n= 1−5, Exist in the Atmosphere?

Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation.

Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1.

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

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.

Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications.

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

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

Hydration of the Bisulfate Ion: Atmospheric Implications

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

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

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

Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5,8-diradicals.

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

Structural Analysis of α-Fetoprotein (AFP)-like Peptides with Anti-Breast-Cancer Properties

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

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

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

Thermodynamics of the hydroxyl radical addition to isoprene

Water-Mediated Peptide Bond Formation in the Gas Phase: A Model Prebiotic Reaction