Lista de obras - George C Shields - Dominio Público Uruguay

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

artículo científico publicado en 2001

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

artículo científico publicado en 2009

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

artículo científico publicado en 2017

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

artículo científico publicado en 2010

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

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2009

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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 2006

Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation.

artículo científico publicado en 2018

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

artículo científico publicado en 2008

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

artículo científico publicado en 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.

artículo científico publicado en 2006

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

artículo científico publicado en 2018

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

artículo científico publicado en 2005

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

artículo científico publicado en 2008

Hydration of the Bisulfate Ion: Atmospheric Implications

artículo científico publicado en 2012

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2015

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

artículo científico publicado en 2006

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

artículo científico publicado en 2009

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

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

artículo científico publicado en 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

artículo científico publicado en 2008

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

scientific article published on 29 April 2020

Lista de obras de 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