G. Shields

发表

Molecular Dynamics Simulations of the d(T·A·T) Triple Helix

M. Orozco, C. Laughton, G. Shields, 1997 .

Absolute pK(a) determinations for substituted phenols.

P. Seybold, K. Gross, G. Shields, 2002, Journal of the American Chemical Society.

Computational estimation of pKa values

P. Seybold, G. Shields, 2015 .

Theoretical Calculations of Acid Dissociation Constants: A Review Article

G. Shields, Kristin S. Alongi, 2010 .

Computational Approaches for the Prediction of pKa Values

P. Seybold, G. Shields, 2013 .

The search for low energy conformational families of small peptides: Searching for active conformations of small peptides in the absence of a known receptor

Katrina W. Lexa, Jaime G. Skiba, Amanda M. Salisburg, 2007 .

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy

Brooks H. Pate, Daniel P. Zaleski, Nathan A. Seifert, 2012, Science.

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

G. Shields, M. Liptak, M D Liptak, 2001, Journal of the American Chemical Society.

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

Brooks H. Pate, Zbigniew Kisiel, Berhane Temelso, 2016, Science.

Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer

Brooks H. Pate, Cristobal Perez, Daniel P. Zaleski, 2013 .

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

Berhane Temelso, G. Shields, B. Temelso, 2011, The journal of physical chemistry. A.

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

G. Shields, B. Temelso, Katherine A. Alser, 2014, Journal of Physical Chemistry B.

Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach

K. Kirschner, G. Shields, B. Temelso, 2013 .

Hydration of the bisulfate ion: atmospheric implications.

G. Shields, B. Temelso, Devon E Husar, 2012, The journal of physical chemistry. A.

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry ( MERCURY )

G. Shields, 2020, International Journal of Quantum Chemistry.

Monomers of Glycine and Serine Have a Limited Ability to Hydrate in the Atmosphere.

G. Shields, Benjamin T. Ball, Sara Vanovac, 2021, The journal of physical chemistry. A.

Catalytic activity of water molecules in gas‐phase glycine dimerization

G. Shields, T. Odbadrakh, Ariel Gale, 2020 .

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry.

G. Shields, B. Temelso, Benjamin T. Ball, 2020, Journal of visualized experiments : JoVE.

Particle formation and surface processes on atmospheric aerosols: A review of applied quantum chemical calculations

G. Shields, Juan G. Navea, Benjamin T. Ball, 2020 .

A Departmental Focus on High Impact Undergraduate Research Experiences

G. Shields, M. Cotten, A. W. V. Wynsberghe, 2013 .

An ONIOM Study of the Bergman Reaction: A Computationally Efficient and Accurate Method for Modeling the Enediyne Anticancer Antibiotics

G. Shields, Steven Feldgus, 2001 .

Comparison of experimental and theoretical structures of a transition state analogue used for the induction of anti-cocaine catalytic antibodies

G. Shields, D. Landry, E. Sherer, 1997 .

A Semiempirical Transition State Structure for the First Step in the Alkaline Hydrolysis of Cocaine. Comparison between the Transition State Structure, the Phosphonate Monoester Transition State Analog, and a Newly Designed Thiophosphonate Transition State Analog

G. Shields, D. Landry, E. Sherer, 1996 .

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

G. Shields, B. Temelso, 2011, Journal of chemical theory and computation.

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

G. Shields, M. A. Allodi, K. Kirschner, 2006, The journal of physical chemistry. A.

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

G. Shields, K. Kirschner, T. Evans, 2006, The journal of physical chemistry. A.

Photochemistry and Photophysics of Charge-Transfer Excited States in Emissive d10/d0 Heterobimetallic Titanocene Tweezer Complexes.

G. Shields, C. McMillen, Jared A. Pienkos, 2022, Inorganic chemistry.

Insights into the charge-transfer character of electronic transitions in RCp2Ti(C2Fc)2 complexes using solvatochromism, resonance Raman spectroscopy, and TDDFT.

K. Gordon, G. Shields, Joshua J. Sutton, 2021, Dalton transactions.

Further Quantum Mechanical Evidence that Difluorotoluene Does Not Hydrogen Bond

G. Shields, E. Sherer, Sam J. Bono, 2001 .

Amino Acids Compete with Ammonia in Sulfuric Acid-Based Atmospheric Aerosol Prenucleation: The Case of Glycine and Serine.

G. Shields, Sara Vanovac, T. Odbadrakh, 2022, The journal of physical chemistry. A.

Molecular Charge-Transfer Cross Sections and Their Correlation with Reactant Ion Structures

G. Shields, T. F. Moran, 1985 .

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

G. Shields, K. Kirschner, Mary Beth Day, 2005, The journal of physical chemistry. A.

Molecular Dynamics Simulation of a PNA·DNA·PNA Triple Helix in Aqueous Solution

M. Orozco, C. Laughton, G. Shields, 1998 .

Probing the Free Energy of Small Water Clusters: Revisiting Classical Nucleation Theory

Robin H. A. Ras, G. Shields, R. Ras, 2022, The journal of physical chemistry letters.

The driving effects of common atmospheric molecules for formation of prenucleation clusters: the case of sulfuric acid, formic acid, nitric acid, ammonia, and dimethyl amine

G. Shields, Conor J Bready, Vance R Fowler, 2022, Environmental science: atmospheres.

Formation of Deprotonated 2-Imidazoline-4(5)-One Product Ions in the Collision-Induced Dissociation of Some Serine-Containing Dipeptides

G. Shields, B. Temelso, P. M. Findeis, 2015 .

Evidence for long-lived excited states of [CnH2]2+ carbodications

G. Shields, J. R. Appling, T. F. Moran, 1986 .

Sensitivity of charge transfer reactions to hydrocarbon ion structures

J. B. Wilcox, G. Shields, T. F. Moran, 1986 .

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

G. Shields, B. Temelso, Kaye A. Archer, 2010, The journal of physical chemistry. A.

Ability of the PM3 quantum‐mechanical method to model intermolecular hydrogen bonding between neutral molecules

George C. Shields, Marcus W. Jurema, G. Shields, 1993, J. Comput. Chem..

Ligand-to-Metal Charge-Transfer Photophysics and Photochemistry of Emissive d0 Titanocenes: A Spectroscopic and Computational Investigation.

G. Shields, C. McMillen, Ariel Gale, 2021, Inorganic chemistry.

Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian‐n models combined with CPCM continuum solvation methods

George C. Shields, G. Shields, M. Liptak, 2001 .

Charge transfer reactions of organic ions containing oxygen: Correlation between reaction energetics and cross sections

G. Shields, T. F. Moran, M. Trauner, 1987 .

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

G. Shields, 2009, Future medicinal chemistry.

Hydrogen bonding of nucleotide base pairs: Application of the PM3 method

G. Shields, T. Lively, M. Jurema, 1994 .

Structures, energetics and fragmentation pathways of CnH22+ carbodications

G. Shields, J. R. Appling, T. F. Moran, 1985 .

Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

George C. Shields, G. Shields, M. Liptak, 2001 .

A computationally efficient procedure for modeling the first step in the alkaline hydrolysis of esters

G. Shields, E. Sherer, G. M. Turner, 1995 .

Investigation of the Potential Energy Surface for the First Step in the Alkaline Hydrolysis of Methyl Acetate

G. Shields, E. Sherer, G. M. Turner, 1995 .

Comparison of density functional theory predictions of gas-phase deprotonation data

G. Shields, M. Liptak, 2005 .

Quantum‐Mechanical investigation of large water clusters

G. Shields, K. Kirschner, 1994 .

Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum‐mechanical method

Karl N. Kirschner, George C. Shields, Marcus W. Jurema, 1993, J. Comput. Chem..

Doubly-charged gas phase cations

G. Shields, T. F. Moran, 1986 .

Single- and double-electron transfer reactions of ground and metastable state Ar2+ ions

G. Shields, T. F. Moran, 1983 .

Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water.

Frank C. Pickard, G. Shields, M. Liptak, 2005, The Journal of chemical physics.

Doubly charged ion mass spectra of alkyl-substituted furans and pyrroles

G. Shields, T. F. Moran, C. A. F. K. Fung, 1987 .

Competition between single and double electron transfer in collisions of doubly charged molecular pyrrole ions with neutral pyrrole molecules

G. Shields, T. F. Moran, B. Paulson, 1987 .

Doubly‐charged ethane ions: Solution to the dilemma of stability predicted by theory and instability observed in experiment

G. Shields, T. F. Moran, 1986 .

Semiempirical Study of the Bergman Reaction: Towards a Computationally Efficient and Accurate Method for Modeling Enediyne Anticancer Antibiotics

G. Shields, Heather A. Brummel, 1995 .

Double electron transfer reactions of CO22+ ions

G. Shields, T. F. Moran, 1983 .

Pople's Gaussian‐3 model chemistry applied to an investigation of (H2O)8 water clusters

G. Shields, K. Kirschner, Mary Beth Day, 2005 .

CCSD(T), W1, and other model chemistry predictions for gas‐phase deprotonation reactions

George C. Shields, Karl N. Kirschner, Frank C. Pickard, 2006 .

Crystallization of Escherichia coli catabolite gene activator protein with its DNA binding site. The use of modular DNA.

T. Steitz, G. Shields, S. Schultz, 1990, Journal of molecular biology.

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

Frank C. Pickard, G. Shields, E. Sherer, 2008, Journal of Physical Chemistry B.

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

Karl N. Kirschner, George C. Shields, Katrina W. Lexa, 2009, J. Comput. Chem..

First‐principle studies of intermolecular and intramolecular catalysis of protonated cocaine

Sarah M. Tschampel, George C. Shields, Chang-Guo Zhan, 2005, J. Comput. Chem..

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

G. Shields, B. Temelso, Carla R Renner, 2015, Journal of chemical theory and computation.

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

G. Shields, B. Temelso, D. J. Bustos, 2014, The journal of physical chemistry. A.

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

G. Shields, B. Temelso, T. Phan, 2012, The journal of physical chemistry. A.

Quantum mechanical study of sulfuric acid hydration: atmospheric implications.

G. Shields, B. Temelso, M. A. Allodi, 2012, The journal of physical chemistry. A.

The Limitations of Certain Density Functionals in Modeling Neutral Water Clusters

G. Shields, K. Kirschner, 2008 .

Comparison of CBS-QB3, CBS-APNO, and G3 Predictions of Gas Phase Deprotonation Data

G. Shields, M. Liptak, Steven Feldgus, 2001 .

The ability of the Gaussian-2, Gaussian-3, Complete Basis Set–QB3, and Complete Basis Set–APNO model chemistries to model the geometries of small water clusters

G. Shields, Meghan E. Dunn, Emma K. Pokon, 2004 .

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.

G. Shields, Meghan E. Dunn, Emma K. Pokon, 2004, Journal of the American Chemical Society.

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

G. Shields, J. López, B. Temelso, 2019, Physical chemistry chemical physics : PCCP.

Deuterated Water Hexamer Observed by Chirped-Pulse Rotational Spectroscopy

Nathan A. Seifert, G. Shields, L. Evangelisti, 2014 .

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

Brooks H. Pate, Cristobal Perez, Daniel P. Zaleski, 2014, Angewandte Chemie.

Accurate Experimental Values for the Free Energies of Hydration of H + , OH - , and H3O +

George C. Shields, G. Shields, Matthew W. Palascak, 2004 .

Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review

G. Shields, J. Elm, Jakub Kubečka, 2023, WIREs Computational Molecular Science.

Hydrogen-Bond Topology Is More Important Than Acid/Base Strength in Atmospheric Prenucleation Clusters.

G. Shields, Sara Vanovac, T. Odbadrakh, 2022, The journal of physical chemistry. A.

Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (H2SO4)3.

G. Shields, T. Odbadrakh, Luke A Kurfman, 2021, The journal of physical chemistry. A.

Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation.

G. Shields, B. Temelso, E. Morrison, 2018, The journal of physical chemistry. A.

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

G. Shields, B. Temelso, C. Pérez, 2018, Journal of chemical theory and computation.

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

Toshiro Kubota, Berhane Temelso, George C. Shields, 2017, J. Chem. Inf. Model..

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

G. Shields, Benjamin T. Ball, T. Odbadrakh, 2020, The journal of physical chemistry. A.

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

G. Shields, B. Temelso, Benjamin T. Ball, 2021 .

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

Zbigniew Kisiel, Berhane Temelso, Melanie Schnell, 2017, Physical chemistry chemical physics : PCCP.

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.

G. Shields, Kristin S. Alongi, K. Kirschner, 2006, The journal of physical chemistry. A.

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

Katrina W. Lexa, Amanda M. Salisburg, G. Shields, 2007, Journal of the American Chemical Society.

Structural Studies of Three DNA Binding Proteins: Catabolite Gene Activator Protein, Resolvase, and the Klenow Fragment of DNA Polymerase I

T. Steitz, J. Warwicker, P. Freemont, 1987 .

The Role of Non‐Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane

Nathan A. Seifert, G. Prampolini, G. Shields, 2021, Angewandte Chemie.

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

G. Shields, K. Kirschner, Karl N Kirschner, 2007, The Journal of chemical physics.

Crystal Structure of a CAP-DNA Complex: The DNA Is Bent by 90°

T. Steitz, G. Shields, S. Schultz, 2020, Structural Insights into Gene Expression and Protein Synthesis.

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

G. Shields, B. Temelso, Katherine A. Alser, 2014, The journal of physical chemistry. B.

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

Zbigniew Kisiel, Berhane Temelso, Melanie Schnell, 2017, The journal of physical chemistry letters.

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

Frank C. Pickard, G. Shields, Steven Feldgus, 2006, The journal of physical chemistry. A.

Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation.

G. Shields, B. Temelso, E. Morrison, 2018, The journal of physical chemistry. A.

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

G. Shields, T. E. Morrell, 2010, The journal of physical chemistry. A.

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

G. Shields, H. Jacobson, T. Andersen, 2009, Journal of peptide science : an official publication of the European Peptide Society.

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

G. Shields, K. Kirschner, G. M. Hartt, 2008, The journal of physical chemistry. A.

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

V. Vaida, R. T. Skodje, G. Shields, 2008, The journal of physical chemistry. A.

Thermodynamics of the hydroxyl radical addition to isoprene.

G. Shields, M. A. Allodi, K. Kirschner, 2008, The journal of physical chemistry. A.

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.

Frank C. Pickard, G. Shields, Meghan E. Dunn, 2005, The journal of physical chemistry. A.