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List of works by Steven E Wheeler

A hierarchy of homodesmotic reactions for thermochemistry

scientific article published in February 2009

AARON: An Automated Reaction Optimizer for New Catalysts

scientific article published on 19 September 2018

Accelerating Ni(II) precatalyst initiation using reactive ligands and its impact on chain-growth polymerizations

scientific article published on 01 March 2013

Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions

scientific article published on September 2009

Accurate thermochemistry of hydrocarbon radicals via an extended generalized bond separation reaction scheme.

scientific article published on 20 March 2012

Anion-π Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids

scientific article published on 12 September 2018

Anion-π interactions and positive electrostatic potentials of N-heterocycles arise from the positions of the nuclei, not changes in the π-electron distribution

scientific article published on 01 October 2014

Are anion/pi interactions actually a case of simple charge-dipole interactions?

scientific article

Aromatic interactions modulate the 5'-base selectivity of the DNA-binding autoantibody ED-10.

scientific article published on 19 May 2014

Automated Quantum Mechanical Predictions of Enantioselectivity in a Rhodium-Catalyzed Asymmetric Hydrogenation

scientific article published on 6 June 2017

Benchmark Torsional Potentials of Building Blocks for Conjugated Materials: Bifuran, Bithiophene, and Biselenophene

scientific article published on 01 September 2014

Better Sensing through Stacking: The Role of Non-Covalent Interactions in Guanine-Binding Sensors

scientific article published on 08 January 2019

Bifurcations on potential energy surfaces of organic reactions

scientific article published on January 2008

Binding energies of small lithium clusters (Li(n)) and hydrogenated lithium clusters (Li(n)H)

scientific article published on 01 March 2004

Biomimetic Total Syntheses of (-)-Leucoridines A and C through the Dimerization of (-)-Dihydrovalparicine

scientific article published on 28 August 2015

Broad Transferability of Substituent Effects in π-Stacking Interactions Provides New Insights into Their Origin.

scientific article published on 16 July 2013

Chiral phosphoric acid catalysis: from numbers to insights.

scientific article

Conformational behavior and stacking interactions of contorted polycyclic aromatics.

scientific article published on 17 May 2017

Converting SMILES to Stacking Interaction Energies

scientific article published on 31 July 2019

Electron affinities of the radicals derived from cytosine

scientific article published in March 2005

Enantioselective Synthesis of Chiral Oxime Ethers: Desymmetrization and Dynamic Kinetic Resolution of Substituted Cyclohexanones

scientific article published on 23 January 2017

Enantioselectivity in Catalytic Asymmetric Fischer Indolizations Hinges on the Competition of π-Stacking and CH/π Interactions

scientific article published on 05 June 2015

Endohedral and exohedral complexes of substituted benzenes with carbon nanotubes and graphene

scientific article published in September 2013

Explaining the disparate stereoselectivities of N-oxide catalyzed allylations and propargylations of aldehydes

scientific article published on 10 October 2012

Extraordinary Difference in Reactivity of Ozone (OOO) and Sulfur Dioxide (OSO): A Theoretical Study

scientific article published on 08 June 2011

Hydrogen-abstracted adenine-thymine radicals with interesting transferable properties

scientific article published on 26 April 2007

Impact of neighboring chains on torsional defects in oligothiophenes

scientific article published on 08 March 2012

Importance of Electrostatic Effects in the Stereoselectivity of NHC-Catalyzed Kinetic Resolutions.

scientific article

Importance of model size in quantum mechanical studies of DNA intercalation

scientific article published on 03 February 2020

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

scientific article

Ionization potentials of small lithium clusters (Lin) and hydrogenated lithium clusters (LinH)

scientific article published on 01 May 2005

Ionization thresholds of small carbon clusters: tunable VUV experiments and theory

scientific article

Local Nature of Substituent Effects in Stacking Interactions ⬇️

scientific article published on June 9, 2011

Lone-Pair-Induced Topicity Observed in Macrobicyclic Tetra-thia Lactams and Cryptands: Synthesis, Spectral Identification, and Computational Assessment

scientific article published on 01 August 2018

Low Band Gap Coplanar Conjugated Molecules Featuring Dynamic Intramolecular Lewis Acid-Base Coordination.

scientific article published on 20 April 2016

Measurement and theory of hydrogen bonding contribution to isosteric DNA base pairs

scientific article published on 2 February 2012

Microsolvation effects on the electron capturing ability of thymine: Thymine-water clusters

scientific article published on 01 May 2006

Molecular Coplanarity and Self-Assembly Promoted by Intramolecular Hydrogen Bonds

scientific article published on 30 November 2016

Noncovalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design.

scientific article published on 25 April 2016

Noncovalent interactions of a benzo[a]pyrene diol epoxide with DNA base pairs: insight into the formation of adducts of (+)-BaP DE-2 with DNA

scientific article (publication date: 4 February 2010)

On the convergence of Z-averaged perturbation theory

scientific article published in February 2008

On the nature of the Møller-Plesset critical point

scientific article published in August 2005

Organic chemistry. Harnessing weak interactions for enantioselective catalysis

scientific article published on 01 February 2015

Origin of enantioselectivity in the propargylation of aromatic aldehydes catalyzed by helical N-oxides

scientific article published on 03 February 2012

Origin of the superior performance of (thio)squaramides over (thio)ureas in organocatalysis

scientific article published on 14 October 2013

Performance of DFT methods and origin of stereoselectivity in bipyridine N,N'-dioxide catalyzed allylation and propargylation reactions

scientific article published on 12 September 2014

Physical Nature of Substituent Effects in XH/π Interactions

scientific article published on 23 August 2012

Predicting the Strength of Stacking Interactions between Heterocycles and Aromatic Amino Acid Side Chains

scientific article published on 03 July 2019

Probing substituent effects in aryl-aryl interactions using stereoselective Diels-Alder cycloadditions

scientific article

Protonated carbonyl sulfide: prospects for the spectroscopic observation of the elusive HSCO+ isomer

scientific article published in January 2006

Quantifying the role of anion-π interactions in anion-π catalysis

scientific article published on 10 June 2014

Quantifying the π-Stacking Interactions in Nitroarene Binding Sites of Proteins.

scientific article published on 22 October 2015

Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene

scientific article published on 5 January 2006

Renner-Teller bending frequencies of the approximately A 2Pi state of OCS+.

scientific article published on 20 April 2007

Ring-Walking of Zerovalent Nickel on Aryl Halides.

scientific article

SASS: a symmetry adapted stochastic search algorithm exploiting site symmetry

scientific article published in March 2007

Stacked homodimers of substituted contorted hexabenzocoronenes and their complexes with C60 fullerene

scientific article published on 01 July 2017

Stacking Interactions between 9-Methyladenine and Heterocycles Commonly Found in Pharmaceuticals

scientific article published on 27 April 2016

Stacking Interactions of Heterocyclic Drug Fragments with Protein Amide Backbones

scientific article published on 16 February 2018

Stacking and Electrostatic Interactions Drive the Stereoselectivity of Silylium-Ion Asymmetric Counteranion-Directed Catalysis

scientific article published on 17 November 2016

Substituent effects in cation/pi interactions and electrostatic potentials above the centers of substituted benzenes are due primarily to through-space effects of the substituents

scientific article

Substituent effects in the benzene dimer are due to direct interactions of the substituents with the unsubstituted benzene

scientific article

Substituent effects on non-covalent interactions with aromatic rings: insights from computational chemistry

scientific article

Taking the aromaticity out of aromatic interactions

scientific article published on 05 July 2011

The deprotonated guanine-cytosine base pair

scholarly article

The extremely flat torsional potential energy surface of oxalyl chloride.

scientific article published in June 2005

The pentacyanocyclopentadienyl system: structures and energetics

scientific article published on 01 November 2005

Thermochemistry of disputed soot formation intermediates C4H3 and C4H5.

scientific article published in November 2004

Thermochemistry of key soot formation intermediates: C3H3 isomers

scientific article published on 03 April 2007

Thermochemistry of the HOSO radical, a key intermediate in fossil fuel combustion

scientific article published in June 2009

Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene

scientific article

Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes

scientific article

Time-resolved surface-enhanced coherent sensing of nanoscale molecular complexes

scientific article

Toward a More Complete Understanding of Noncovalent Interactions Involving Aromatic Rings

scientific article published on 16 July 2014

Tuning Stacking Interactions between Asp-Arg Salt Bridges and Heterocyclic Drug Fragments

scientific article published on 17 December 2018

Two rapid catalyst-free click reactions for in vivo protein labeling of genetically encoded strained alkene/alkyne functionalities

scientific article

Understanding Substituent Effects in Noncovalent Interactions Involving Aromatic Rings ⬇️

scientific article published on June 22, 2012

Understanding the Reactivity and Selectivity of Fluxional Chiral DMAP-Catalyzed Kinetic Resolutions of Axially Chiral Biaryls

scientific article published on 25 February 2019

Vibrational spectroscopy and theory of the protonated benzene dimer and trimer

scientific article published on 21 June 2012

macrocycle embrace: encapsulation of fluoroarenes by m-phenylene ethynylene host

scientific article published on 09 December 2014

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