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List of works by Kendall Houk

"H/Vinyl" and "Alkyl/Vinyl" conical intersections leading to carbene formation from the excited states of cyclohexene and norbornene

scientific article published in September 2002

(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism.

scientific article

(2+1)-Cycloaddition Reactions Give Further Evidence of the Nitrenium-like Character of 1-Aza-2-azoniaallene Salts.

scientific article published on 20 March 2017

1,2,4-Triazines Are Versatile Bioorthogonal Reagents.

scientific article published on 25 June 2015

1,3-Dipolar Cycloaddition Reactions of Low-Valent Rhodium and Iridium Complexes with Arylnitrile N-Oxides

scientific article published on 17 April 2017

1,3-Dipolar cycloaddition reactivities of perfluorinated aryl azides with enamines and strained dipolarophiles

scientific article

A Biocatalytic Platform for Synthesis of Chiral Trifluoromethylated Organoborons

A Biocatalytic Platform for Synthesis of Chiral α-Trifluoromethylated Organoborons

A Convergent Strategy for the Asymmetric Synthesis of Enantiomerically Pure Bicyclic Compounds by Using a Silicon-Directed Cycloaddition Reaction: The Synthesis of Enantiomerically Pure Bicyclo

scientific article published on 01 September 1999

A Four-Step Synthesis of Substituted 5,11-Dicyano-6,12-diaryltetracenes with Enhanced Stability and High Fluorescence Emission.

scientific article published on 15 November 2017

A Model for Binding of Structurally Diverse Natural Product Inhibitors of Protein Phosphatases PP1 and PP2A ⬇️

scientific article published on September 26, 1997

A Polyketide Cyclase That Forms Medium-Ring Lactones

scientific article published on 22 December 2020

A Single Active Site Mutation in the Pikromycin Thioesterase Generates a More Effective Macrocyclization Catalyst.

scientific article published on 24 August 2017

A Synthetic Recursive “+1” Pathway for Carbon Chain Elongation ⬇️

scientific article published on February 3, 2012

A Theoretical Study of Cyclohexyne Addition to Carbonyl–Cα Bonds: Allowed and Forbidden Electrocyclic and Nonpericyclic Ring-Openings of Strained Cyclobutenes ⬇️

scientific article published on May 11, 2012

A Theoretical Study of the Mechanism of the Desymmetrization of Cyclic meso-Anhydrides by Chiral Amino Alcohols

scientific article published on September 2010

A Torquoselective Extrusion of Isoxazoline N-Oxides. Application to the Synthesis of Aryl Vinyl and Divinyl Ketones for Nazarov Cyclization

scientific article published in April 2009

A carbonate-forming Baeyer-Villiger monooxygenase

scientific article published on 18 May 2014

A concise synthesis of tetrodotoxin

scientific article published on 22 July 2022

A cornucopia of cycloadducts: theoretical predictions of the mechanisms and products of the reactions of cyclopentadiene with cycloheptatriene

scientific article published in July 2003

A derivation of the shapes and energies of the molecular orbitals of 1,3-dipoles. Geometry optimizations of these species by MINDO/2 and MINDO/3

article

A hierarchy of homodesmotic reactions for thermochemistry

scientific article published in February 2009

A polar radical pair pathway to assemble the pyrimidinone core of the HIV integrase inhibitor raltegravir potassium

scientific article published on 01 January 2008

A potassium tert-butoxide and hydrosilane system for ultra-deep desulfurization of fuels

A proficient enzyme revisited: the predicted mechanism for orotidine monophosphate decarboxylase

scientific article (publication date: 9 May 1997)

A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion.

scientific article published on 27 June 2018

A resorcinarene for inhibition of Aβ fibrillation

scientific article

A solution to the anti-Bredt olefin synthesis problem

scientific article published on 31 October 2024

A theoretical study on the mechanism of the cyclopolymerization of diallyl monomers.

scientific article published in August 2003

A torquoselective 6π electrocyclization approach to reserpine alkaloids

scientific article

A twist on facial selectivity of hydride reductions of cyclic ketones: twist-boat conformers in cyclohexanone, piperidone, and tropinone reactions

scientific article

Ab Initio-Based Force Field Modeling of the Transition States And Stereoselectivities of Lewis Acid-Catalyzed Asymmetric Diels-Alder Reactions

scientific article published in 1995

Ab initio test of the usefulness of the Redlich-Teller product rule in computing kinetic isotope effects

Acceleration of an aromatic Claisen rearrangement via a designed spiroligozyme catalyst that mimics the ketosteroid isomerase catalytic dyad

scientific article published on 27 February 2014

Accounts of Chemical Research

scientific article published on 01 January 2008

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

scientific article published on September 2009

Acid-catalyzed aza-Diels-Alder reactions for the total synthesis of (+/-)-lapatin B

scientific article published on 05 May 2007

Acid/base catalysis by pure water: the aldol reaction

scientific article published in November 2005

Activating Pyrimidines by Pre-distortion for the General Synthesis of 7-Aza-indazoles from 2-Hydrazonylpyrimidines via Intramolecular Diels-Alder Reactions

scientific article published on 09 September 2019

Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydroc

scientific article published in October 2005

Acyclic Stereocontrol in the Additions of Nucleophilic Alkenes to α-Chiral N-Sulfonyl Imines

scientific article published on 21 August 2019

AlCl₃-Catalyzed Ring Expansion Cascades of Bicyclic Cyclobutenamides Involving Highly Strained Cis,Trans-Cycloheptadienone Intermediates

scientific article

Alkene distortion energies and torsional effects control reactivities, and stereoselectivities of azide cycloadditions to norbornene and substituted norbornenes

scientific article published on 13 July 2012

All-Carbon Molecules: Evidence for the Generation of Cyclo[18]carbon from a Stable Organic Precursor

scientific article

Allylic C(sp3)–H arylation of olefins via ternary catalysis

scientific article published in 2022

Altering the Allowed/Forbidden Gap in Cyclobutene Electrocyclic Reactions: Experimental and Theoretical Evaluations of the Effect of Planarity Constraints ⬇️

scientific article published on May 14, 2003

Ambimodal Dipolar/Diels-Alder Cycloaddition Transition States Involving Proton Transfers

scientific article published on 14 December 2018

Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity

scientific article published on 14 January 2019

Amentotaxins C-V, Structurally Diverse Diterpenoids from the Leaves and Twigs of the Vulnerable Conifer Amentotaxus argotaenia and Their Cytotoxic Effects

scientific article published on 07 July 2020

Aminoperoxide adducts expand the catalytic repertoire of flavin monooxygenases

scientific article published on 17 February 2020

An Experimental Stereoselective Photochemical [1s,3s]-Sigmatropic Silyl Shift and the Existence of Silyl/Allyl Conical Intersections

scientific article published on 19 March 2020

An Initiation Kinetics Prediction Model Enables Rational Design of Ruthenium Olefin Metathesis Catalysts Bearing Modified Chelating Benzylidenes

scientific article published on 10 April 2018

An Unexpected Ireland-Claisen Rearrangement Cascade During the Synthesis of the Tricyclic Core of Curcusone C: Mechanistic Elucidation by Trial-and-Error and Automatic Artificial Force-Induced Reaction (AFIR) Computations

scientific article published on 23 April 2019

An antibody exo Diels-Alderase inhibitor complex at 1.95 angstrom resolution

scientific article

An asymmetric pericyclic cascade approach to 3-alkyl-3-aryloxindoles: generality, applications and mechanistic investigations

scientific article published on 01 February 2015

An efficient computational model to predict the synthetic utility of heterocyclic arynes

scientific article published on 3 February 2012

An enzymatic Alder-ene reaction

scientific article published on 30 September 2020

An experimental and computational approach to defining structure/reactivity relationships for intramolecular addition reactions to bicyclic epoxonium ions

scientific article published on 05 June 2007

An iterative, bimodular nonribosomal peptide synthetase that converts anthranilate and tryptophan into tetracyclic asperlicins

scientific article published on July 2013

Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model

scientific article

Antibody-catalyzed oxy-cope rearrangement: mechanism and origins of catalysis and stereoselectivity from DFT quantum mechanics and flexible docking.

scientific article

Approaches to open fullerenes: a 1,2,3,4,5,6-hexaadduct of C60

scientific article published on 01 September 2006

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

scientific article

Aromatic Claisen Rearrangements of O-prenylated tyrosine and model prenyl aryl ethers: Computational study of the role of water on acceleration of Claisen rearrangements

scientific article published on May 2013

Aromatic Ring Substituted Aaptamine Analogues as Potential Cytotoxic Agents against Extranodal Natural Killer/T-Cell Lymphoma

scientific article published on 10 November 2020

Aromatic interactions as control elements in stereoselective organic reactions

scientific article

Arylketone π-Conjugation Controls Enantioselectivity in Asymmetric Alkynylations Catalyzed by Centrochiral Ruthenium Complexes

scientific article published on 04 April 2018

Arynes and Cyclic Alkynes as Synthetic Building Blocks for Stereodefined Quaternary Centers

scientific article published on 24 May 2018

Asymmetric Desymmetrization of Oxetanes for the Synthesis of Chiral Tetrahydrothiophenes and Tetrahydroselenophenes

scientific article published on 23 October 2019

Asymmetric Photocatalysis by Intramolecular Hydrogen-Atom Transfer in Photoexcited Catalyst-Substrate Complex

scientific article published on 30 August 2019

Asymmetric phosphoric acid-catalyzed four-component Ugi reaction

scientific article published on 01 September 2018

Atroposelective Synthesis of Axially Chiral N-Arylpyrroles by Chiral-at-Rhodium Catalysis

scientific article published on 03 June 2020

Axial Preferences in Allylation Reactions via the Zimmerman–Traxler Transition State ⬇️

scientific article published on May 14, 2013

Axial Preferences in Allylations via the Zimmerman–Traxler Transition State ⬇️

scientific article published on June 3, 2011

Aziridine nitrogen inversion by dynamic NMR: activation parameters in a fused bicyclic structure

scientific article published in November 2013

Bacterial Tetrabromopyrrole Debrominase Shares a Reductive Dehalogenation Strategy with Human Thyroid Deiodinase

scientific article published on 22 May 2019

Beispielloses dearomatisiertes Spirocyclopropan in einer sequenziellen Rhodium(III)-katalysierten C-H-Aktivierung und Umlagerungsreaktion

Benchmarking pKa Prediction Methods for Residues in Proteins.

scientific article published in June 2008

Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules.

scientific article published in January 2005

Beyond QM/MM: fragment quantum mechanical methods

scientific article published on 01 September 2014

Beyond picomolar affinities: quantitative aspects of noncovalent and covalent binding of drugs to proteins

scientific article

Bifurcations on potential energy surfaces of organic reactions

scientific article published on January 2008

Bimodal Evans-Polanyi Relationships in Dioxirane Oxidations of sp3 C-H: Non-perfect Synchronization in Generation of Delocalized Radical Intermediates.

scientific article published on 25 October 2017

Binding Affinities of Host–Guest, Protein–Ligand, and Protein–Transition‐State Complexes ⬇️

scientific article published on October 20, 2003

Biocatalytic trifluoromethylation of unprotected phenols

scientific article published on 11 November 2016

Biochemical Characterization of a Eukaryotic Decalin-Forming Diels-Alderase

scientific article published on 30 November 2016

Bioinspired Synthesis of (-)-PF-1018

scientific article published on 03 February 2020

Bioorthogonal Cycloadditions: Computational Analysis with the Distortion/Interaction Model and Predictions of Reactivities.

scientific article published on 6 September 2017

Bioorthogonal release of sulfonamides and mutually orthogonal liberation of two drugs

article published in 2018

Biosynthesis of Heptacyclic Duclauxins Requires Extensive Redox Modifications of the Phenalenone Aromatic Polyketide

scientific article published on 24 May 2018

Biosynthesis of Strained Piperazine Alkaloids - Uncovering the Concise Pathway of Herquline A.

scientific article

Biosynthesis of thiocarboxylic acid-containing natural products. ⬇️

scientific article published on 18 June 2018

Bond Alternation and Aromatic Character in Cyclic Polyenes: Assessment of Theoretical Methods for Computing the Structures and Energies of Bismethano[14]annulenes

Boron carboxylate catalysis of homoallylboration

scientific article

Bridged [2.2.1] bicyclic phosphine oxide facilitates catalytic γ-umpolung addition-Wittig olefination.

scientific article

Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59

scientific article

Brønsted Acid Catalyzed Asymmetric Propargylation of Aldehydes ⬇️

scientific article published on December 28, 2011

Building on Cram's legacy: stimulated gating in hemicarcerands

scientific article

Butatrienes as extended alkenes: barriers to internal rotation and substitution effects on the stabilities of the ground states and transition states.

scientific article published in June 2006

CH.O Hydrogen Bonding Influences pi-Facial Stereoselective Epoxidations We are grateful to the National Institute of General Medical Sciences, National Institutes of Health (GM-36700) for financial support of this research and the National Computati

scientific article published in December 2001

Cafestol to Tricalysiolide B and Oxidized Analogues: Biosynthetic and Derivatization Studies Using Non-heme Iron Catalyst Fe(PDP).

scientific article published on December 2012

Cage-Walking: Vertex Differentiation by Palladium-Catalyzed Isomerization of B(9)-Bromo-meta-Carborane

scientific article

Can acyclic conformational control be achieved via a sulfur-fluorine gauche effect?

scientific article published on 17 April 2015

Canonical binding arrays as molecular recognition elements in the immune system: tetrahedral anions and the ester hydrolysis transition state

scientific article

Carboxylate-assisted C(sp³)-H activation in olefin metathesis-relevant ruthenium complexes

scientific article

Catalase Involved in Oxidative Cyclization of the Tetracyclic Ergoline of Fungal Ergot Alkaloids

scientific article published on 23 October 2019

Catalysis of 3-pyrrolidinecarboxylic acid and related pyrrolidine derivatives in enantioselective anti-Mannich-type reactions: importance of the 3-acid group on pyrrolidine for stereocontrol

scientific article published on 29 December 2007

Catalysis of decarboxylation by a preorganized heterogeneous microenvironment: crystal structures of abzyme 21D8

scientific article

Catalysis on the coastline: theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole

scientific article published in January 2003

Catalytic Asymmetric Staudinger-aza-Wittig Reaction for the Synthesis of Heterocyclic Amines

scientific article published on 07 June 2019

Catalytic Effects of Ammonium and Sulfonium Salts and External Electric Fields on Aza-Diels-Alder Reactions

scientific article published on 09 January 2020

Catalytic Enantioselective Hetero-[6+4] and -[6+2] Cycloadditions for the Construction of Condensed Polycyclic Pyrroles, Imidazoles, and Pyrazoles

scientific article published on 12 February 2019

Catalytic Enantioselective Intramolecular C(sp3 )-H Amination of 2-Azidoacetamides

scientific article published on 20 December 2018

Catalytic asymmetric C–H insertion reactions of vinyl carbocations

scientific article published on 9 December 2022

Catalytic asymmetric intermolecular Stetter reactions of enolizable aldehydes with nitrostyrenes: computational study provides insight into the success of the catalyst

scientific article

Catalytic iron-carbene intermediate revealed in a cytochrome carbene transferase

article published in the Proceedings of the National Academy of Sciences of the United States of America

Catalytic mechanism and -to- selectivity reversion of an octalin-forming natural Diels-Alderase

scientific article published in March 2021

Catalytic, Enantioselective N-Acylation of Lactams and Thiolactams Using Amidine-Based Catalysts

scientific article published on 12 October 2012

Causation in a cascade: the origins of selectivities in intramolecular nitrone cycloadditions

scientific article

Chapter 4. Computational Design of Protein Function

scholarly article

Characterization and heterologous reconstitution of <i>Taxus</i> biosynthetic enzymes leading to baccatin III

scientific article published on 25 January 2024

ChemInform Abstract: THEORETICAL AND EXPERIMENTAL INSIGHTS INTO CYCLOADDITION REACTIONS

scientific article published in 1979

Chemical genetics screen for enhancers of rapamycin identifies a specific inhibitor of an SCF family E3 ubiquitin ligase

scientific article published on 27 June 2010

Chiral phosphoric acid catalyzed highly enantioselective desymmetrization of 2-substituted and 2,2-disubstituted 1,3-diols via oxidative cleavage of benzylidene acetals

scientific article published on 25 August 2014

Chirality Sensing of α-Hydroxyphosphonates by N-tert-Butyl Sulfinyl Squaramide.

scientific article published on 4 August 2017

Chronology of CH···O Hydrogen Bonding from Molecular Dynamics Studies of the Phosphoric Acid-Catalyzed Allylboration of Benzaldehyde

scientific article published on 30 May 2017

Cinchona Alkaloid-Catalyzed Asymmetric Conjugate Additions: The Bifunctional Brønsted Acid-Hydrogen Bonding Model

scientific article published on 19 January 2016

Cinchona Urea-Catalyzed Asymmetric Sulfa-Michael Reactions: The Brønsted Acid-Hydrogen Bonding Model.

scientific article

Cleaving arene rings for acyclic alkenylnitrile synthesis

scientific article published on 19 July 2021

Comparison of the NO and HNO donating properties of diazeniumdiolates: primary amine adducts release HNO in Vivo

scientific article published in December 2005

Competition between concerted and stepwise dynamics in the triplet di-π-methane rearrangement

scientific article published on 11 March 2014

Computation and experiment reveal that the ring-rearrangement metathesis of Himbert cycloadducts can be subject to kinetic or thermodynamic control

scientific article

Computation of Accurate Activation Barriers for Methyl-Transfer Reactions of Sulfonium and Ammonium Salts in Aqueous Solution

scientific article published in May 2007

Computational Analysis of Cyclophane-Based Bisthiourea-Catalyzed Henry Reactions

scientific article

Computational Analysis of the Stereochemical Outcome in the Imidazolidinone-Catalyzed Enantioselective (4 + 3)-Cycloaddition Reaction

scientific article published on 19 December 2014

Computational Design of Catalytic Dyads and Oxyanion Holes for Ester Hydrolysis

scientific article

Computational Design of Enhanced Enantioselectivity in Chiral Phosphoric Acid Catalyzed Oxidative Desymmetrization of 1,3-Diol Acetals

scientific article published on 13 April 2020

Computational Design of a Tetrapericyclic Cycloaddition and the Nature of Potential Energy Surfaces with Multiple Bifurcations

scientific article published on 9 February 2023

Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction

scientific article

Computational Exploration of Ambiphilic Reactivity of Azides and Sustmann's Paradigmatic Parabola

scientific article

Computational Exploration of Concerted and Zwitterionic Mechanisms of Diels-Alder Reactions between 1,2,3-Triazines and Enamines and Acceleration by Hydrogen-Bonding Solvents.

scientific article

Computational Exploration of Mechanism and Selectivities of (NHC)Nickel(II)hydride-Catalyzed Hydroalkenylations of Styrene with α-Olefins

scholarly article by Xin Hong et al published 24 August 2015 in ACS Catalysis

Computational Exploration of Rh(III)/Rh(V) and Rh(III)/Rh(I) Catalysis in Rhodium(III)-Catalyzed C-H Activation Reactions of N-Phenoxyacetamides with Alkynes

scientific article published on 13 May 2016

Computational Exploration of a Pd(II)-Catalyzed γ-C-H Arylation where Stereoselectivity Arises from Attractive Aryl-Aryl Interactions

Computational Exploration of the Mechanism of Critical Steps in the Biomimetic Synthesis of Preuisolactone A, and Discovery of New Ambimodal (5 + 2)/(4 + 2) Cycloadditions

scientific article published on 22 April 2021

Computational Investigation into Ligand Effects on Correlated Geared Dynamics in Dirhodium Supramolecular Gears - Insights Be-yond the NMR Experimental Window

scientific article published on 01 June 2020

Computational Investigation of the Competition between the Concerted Diels–Alder Reaction and Formation of Diradicals in Reactions of Acrylonitrile with Nonpolar Dienes ⬇️

scientific article published on June 24, 2013

Computational Investigation of the Mechanism of Diels-Alderase PyrI4

scientific article published on 14 November 2020

Computational Methods To Calculate Accurate Activation and Reaction Energies of 1,3-Dipolar Cycloadditions of 24 1,3-Dipoles ⬇️

scientific article published on November 8, 2011

Computational NMR Spectra of o-Benzyne and Stable Guests and Their Hemicarceplexes

scientific article published on 24 January 2020

Computational Protocol to Understand P450 Mechanisms and Design of Efficient and Selective Biocatalysts

scientific article published on 01 January 2018

Computational Studies of Ruthenium-Catalyzed Olefin Metathesis

Computational and Experimental Studies of Phthaloyl Peroxide-Mediated Hydroxylation of Arenes Yield a More Reactive Derivative, 4,5-Dichlorophthaloyl Peroxide

scientific article published on 22 July 2015

Computational and Experimental Study of Ketoreductase Enantioselectivity

Computational and experimental investigations of the formal dyotropic rearrangements of Himbert arene/allene cycloadducts

scientific article published on 22 May 2015

Computational design of enone-binding proteins with catalytic activity for the Morita-Baylis-Hillman reaction

scientific article published on 30 January 2013

Computational elucidation of the origins of reactivity and selectivity in non-aldol aldol rearrangements of cyclic epoxides

scientific article

Computational enzyme design

scientific article published on 25 March 2013

Computational evaluation of enantioselective Diels-Alder reactions mediated by Corey's cationic oxazaborolidine catalysts

scientific article published on January 2009

Computational evidence for the enamine mechanism of intramolecular aldol reactions catalyzed by proline

scientific article published in November 2004

Computational exploration of a redox-neutral organocatalytic Mitsunobu reaction

scientific article published on 02 September 2020

Computational explorations of mechanisms and ligand-directed selectivities of copper-catalyzed Ullmann-type reactions

scientific article

Computational explorations of vinylcyclopropane-cyclopentene rearrangements and competing diradical stereoisomerizations

scientific article published on June 2000

Computational generation of an annotated gigalibrary of synthesizable, composite peptidic macrocycles

scientific article published on 18 September 2020

Computational investigations of the stereoselectivities of proline-related catalysts for aldol reactions

scientific article

Computational prediction of small-molecule catalysts

scientific article published on September 2008

Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations

scholarly article

Computational predictions of substituted benzyne and indolyne regioselectivities

scientific article published on June 2015

Computational studies on the electrocyclizations of 1-amino-1,3,5-hexatrienes

scientific article published in November 2004

Computational study of factors controlling the boat and chair transition states of Ireland-Claisen rearrangements

scientific article

Computational-Based Mechanistic Study and Engineering of Cytochrome P450 MycG for Selective Oxidation of 16-Membered Macrolide Antibiotics

scientific article published on 08 October 2020

Computations Reveal That Electron-Withdrawing Leaving Groups Facilitate Intramolecular Conjugate Displacement Reactions by Negative Hyperconjugation

scientific article

Concerted Ring Opening and Cycloaddition of Chiral Epoxy Enolsilanes with Dienes

scientific article published on 7 May 2015

Concerted [4 + 2] and Stepwise (2 + 2) Cycloadditions of Tetrafluoroethylene with Butadiene: DFT and DLPNO-UCCSD(T) Explorations

scientific article published on 20 February 2020

Concerted rearrangement versus heterolytic cleavage in anionic [2,3]- and [3,3]-sigmatropic shifts. A DFT study of relationships among anion stabilities, mechanisms, and rates

scientific article published in March 2003

Confined organization of fullerene units along high polymer chains

Conformation-dependent state selectivity in O-O cleavage of ONOONO: an "inorganic cope rearrangement" helps explain the observed negative activation energy in the oxidation of nitric oxide by dioxygen

scientific article published in August 2002

Conformational Analysis of a Nitroxide Side Chain in an α-Helix with Density Functional Theory ⬇️

scientific article published on December 17, 2010

Conformational diastereoisomerism in a chiral pretzelane

scientific article published on 11 July 2005

Conformational dynamics of androgen receptors bound to agonists and antagonists

scientific article published on 05 August 2021

Conformations of allylic fluorides and stereoselectivities of their diels-alder cycloadditions.

scientific article published in April 2001

Conjugated Trimeric Scaffolds Accessible from Indolyne Cyclotrimerizations: Synthesis, Structures, and Electronic Properties.

scientific article published on 4 July 2017

Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

scientific article published on 01 December 2019

Control and design of mutual orthogonality in bioorthogonal cycloadditions

scientific article published on 17 October 2012

Control of regioselectivity and stereoselectivity in (4 + 3) cycloadditions of chiral oxyallyls with unsymmetrically disubstituted furans

scientific article published on 31 July 2012

Control of the exo and endo pathways of the Diels-Alder reaction by antibody catalysis

scientific article published in October 1993

Controllable catalytic difluorocarbene transfer enables access to diversified fluoroalkylated arenes

scientific article published on 23 September 2019

Controlled gating of a hemicarcerand by disulfide-dithiol interchange.

scientific article published in February 2010

Controlling, understanding, and redirecting the thermal rearrangement of 3,3-dicyano-1,5-enynes

scientific article published on 12 November 2018

Conversion of amides to esters by the nickel-catalysed activation of amide C-N bonds

scientific article published on 22 July 2015

Cooperative Stapling of Native Peptides at Lysine and Tyrosine or Arginine with Formaldehyde

scientific article published on 18 December 2020

Copper(I) nitrosyls from reaction of copper(II) thiolates with S-nitrosothiols: mechanism of NO release from RSNOs at Cu.

scientific article published on 29 October 2013

Correction to "Inverted Binding of Non-natural Substrates in Strictosidine Synthase Leads to a Switch of Stereochemical Outcome in Enzyme-Catalyzed Pictet-Spengler Reactions"

scientific article published on 25 February 2020

Correction to "New Class of Anion-Accelerated Amino-Cope Rearrangements as Gateway to Diverse Chiral Structures"

scientific article published on 16 July 2018

Correction to "Secondary Orbital Interactions Enhance the Reactivity of Alkynes in Diels-Alder Cycloadditions"

scientific article published on 06 November 2019

Correction to Origins of Regioselectivity in the Fischer Indole Synthesis of a Selective Androgen Receptor Modulator.

scientific article published on 26 October 2017

Correction to: High-Yield Sorting of Small-Diameter Carbon Nanotubes for Solar Cells and Transistors

scientific article published on 2 July 2014

Covalently patterned graphene surfaces by a force-accelerated Diels-Alder reaction

scientific article

Cover Feature: Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies (Chem. Eur. J. 25/2019)

Crankshaft motion in a highly congested bis(triarylmethyl)peroxide

scientific article

Creating favorable geometries for directing organic photoreactions in alkanethiolate monolayers.

scientific article

Creating quaternary centers with high exo stereoselectivity using activated alpha-alkynyl dienophiles

scientific article published on 27 July 2007

Crystal Fluidity Reflected by Fast Rotational Motion at the Core, Branches, and Peripheral Aromatic Groups of a Dendrimeric Molecular Rotor

scientific article published on 14 March 2016

Crystal structures of orotidine monophosphate decarboxylase: does the structure reveal the mechanism of nature's most proficient enzyme?

scientific article published in February 2001

Cyclic 1,3-dipoles or acyclic phosphonium ylides? Electronic characterization of "Montréalones".

scientific article published on 11 July 2008

Cycloaddition reactions of butadiene and 1,3-dipoles to curved arenes, fullerenes, and nanotubes: theoretical evaluation of the role of distortion energies on activation barriers

scientific article published in December 2009

Cycloadditions of Oxacyclic Allenes and a Catalytic Asymmetric Entryway to Enantioenriched Cyclic Allenes

scientific article published on 20 March 2019

Cycloadditions of cyclohexynes and cyclopentyne

scientific article

Cyclometalated Z-Selective Ruthenium Metathesis Catalysts with Modified N-Chelating Groups

Cyclopropanecarboxylic acid esters as potential prodrugs with enhanced hydrolytic stability

scientific article published on 9 January 2008

Cyclynes. Part 5. Pericyclynes: "exploded cycloalkanes" with unusual orbital interactions and conformational properties. MM2 and STO-3G calculations, x-ray crystal structures, photoelectron spectra, and electron transmission spectra

article

DFT Elucidation of Materials Properties

scientific article published on 30 October 2014

DFT study of pericyclic reaction cascades in the synthesis of antibiotic TAN-1085

scientific article published on 01 November 2004

De novo computational design of retro-aldol enzymes

scientific article

Dearomative ring expansion of thiophenes by bicyclobutane insertion

scientific article published on 06 July 2023

Decomposition pathways of Z-selective ruthenium metathesis catalysts

scientific article

Demonstrating the synergy of synthetic, mechanistic, and computational studies in a regioselective aniline synthesis

scientific article published in February 2004

Demystifying the Soai Reaction

Demystifying the asymmetry-amplifying, autocatalytic behaviour of the Soai reaction through structural, mechanistic and computational studies

scientific article published on 23 March 2020

Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels−Alder Reaction of Butadiene and Ethylene

scientific article published in 1996

Design and Applications of N-tert-Butyl Sulfinyl Squaramide Catalysts

scientific article published on 30 March 2017

Design of catalysts for site-selective and enantioselective functionalization of non-activated primary C-H bonds

scientific article published on 06 August 2018

Design, Synthesis, and Validation of an Effective, Reusable Silicon-Based Transfer Agent for Room-Temperature Pd-Catalyzed Cross-Coupling Reactions of Aryl and Heteroaryl Chlorides with Readily Available Aryl Lithium Reagents

scientific article published on 02 February 2016

Development of Chiral Bis-hydrazone Ligands for the Enantioselective Cross-Coupling Reactions of Aryldimethylsilanolates

scientific article

Development of indazole mineralocorticoid receptor antagonists and investigation into their selective late-stage functionalization

scientific article published on 15 April 2019

Development of α,α-Disubstituted Crotylboronate Reagents and Stereoselective Crotylation via Brønsted or Lewis Acid Catalysis

scientific article published on 14 October 2020

Diastereoselection of chiral acids in a cylindrical capsule

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Mechanism of pH-dependent decomposition of monoalkylamine diazeniumdiolates to form HNO and NO, deduced from the model compound methylamine diazeniumdiolate, density functional theory, and CBS-QB3 calculations

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Mechanism of the Manolikakes Enamide-Based Domino Reaction for the Stereospecific Construction of Tetrahydropyrans

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Mechanism of the P450-Catalyzed Oxidative Cyclization in the Biosynthesis of Griseofulvin

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Mechanism of the Palladium-Catalyzed Addition of Arylboronic Acids to Enones: A Computational Study ⬇️

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Mechanism of the forbidden [3s,5s]-sigmatropic shift: orbital symmetry influences stepwise mechanisms involving diradical intermediates

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Mechanism of the glutathione transferase-catalyzed conversion of antitumor 2-crotonyloxymethyl-2-cycloalkenones to GSH adducts

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Mechanism of the vinylcyclobutane rearrangement of sceptrin to ageliferin and nagelamide E.

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Mechanism, Regio-, and Diastereoselectivity of Rh(III)-Catalyzed Cyclization Reactions of N-Arylnitrones with Alkynes: A Density Functional Theory Study

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Mechanism, reactivity, and selectivity of nickel-catalyzed [4 + 4 + 2] cycloadditions of dienes and alkynes

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Mechanisms and Conformational Control of (4 + 2) and (2 + 2) Cycloadditions of Dienes to Keteniminium Cations

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Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4] Cycloadditions of Tropone to Dimethylfulvene

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Mechanisms and Origins of Selectivities of the Lewis Acid-Catalyzed Diels-Alder Reactions between Arylallenes and Acrylates.

scientific article published on 16 May 2017

Mechanisms and Transition States of 1,3-Dipolar Cycloadditions of Phenyl Azide with Enamines: A Computational Analysis ⬇️

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Mechanisms and origins of switchable chemoselectivity of Ni-catalyzed C(aryl)-O and C(acyl)-O activation of aryl esters with phosphine ligands

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Mechanisms of HNO and NO production from Angeli's salt: density functional and CBS-QB3 theory predictions

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Mechanisms of Peroxynitrite Oxidations and Rearrangements: The Theoretical Perspective ⬇️

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Mechanisms of peroxynitrite-mediated nitration of tyrosine

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Mechanistic Insights into Two-Phase Radical C-H Arylations

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Mechanistic investigations of the acid-catalyzed cyclization of a vinyl ortho-quinone methide

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Medium-Ring Effects on the Endo/Exo Selectivity of the Organocatalytic Intramolecular Diels-Alder Reaction.

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Metal-Free α-Amination of Secondary Amines: Computational and Experimental Evidence for Azaquinone Methide and Azomethine Ylide Intermediates ⬇️

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Metal-free directed C-H bond activation and borylation

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Metal-free directed sp2-C-H borylation

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Metal-free oxidation of aromatic carbon–hydrogen bonds through a reverse-rebound mechanism ⬇️

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Mild Ring-Opening 1,3-Hydroborations of Non-Activated Cyclopropanes

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Model for the Enantioselectivity of Asymmetric Intramolecular Alkylations by Bis-Quaternized Cinchona Alkaloid-Derived Catalysts

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Modeling the stereoselectivity of the Johnson-Claisen rearrangements in the Danishefsky synthesis of gelsemine

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Modular mesoionics: understanding and controlling regioselectivity in 1,3-dipolar cycloadditions of Münchnone derivatives

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Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway

Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway

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Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway

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Molecular Dynamics Analysis of Binding of Kinase Inhibitors to WT EGFR and the T790M Mutant

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Molecular Dynamics Simulations for the Ranking, Evaluation, and Refinement of Computationally Designed Proteins ⬇️

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Molecular Dynamics Simulations of Selective Metabolite Transport across the Propanediol Bacterial Microcompartment Shell.

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Molecular Dynamics of Dimethyldioxirane C-H Oxidation.

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Molecular Spur Gears with Triptycene Rotators and a Norbornane-Based Stator

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Molecular dynamics explorations of active site structure in designed and evolved enzymes

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Molecular dynamics of the Diels-Alder reactions of tetrazines with alkenes and N2 extrusions from adducts

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Molecular dynamics simulation of the HOONO decomposition and the HO*/NO2* caged radical pair in water

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Molecular editing of aza-arene C–H bonds by distance, geometry and chirality

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Mono-, Di-, and Trifluoroalkyl Substituent Effects on the Torquoselectivities of Cyclobutene and Oxetene Electrocyclic Ring Openings

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More than π-π-π stacking: Contribution of Amide-π and CH-π interactions to Crotonyllysine Binding by the AF9 YEATS Domain

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Multiple Mechanisms for the Thermal Decomposition of Metallaisoxazolin-5-ones from Computational Investigations

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Multiple roles of silver salts in palladium-catalyzed C–H activations

N-Type Conjugated Polymer-Enabled Selective Dispersion of Semiconducting Carbon Nanotubes for Flexible CMOS-Like Circuits

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Neighboring side chain effects on asparaginyl and aspartyl degradation: an ab initio study of the relationship between peptide conformation and backbone NH acidity

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New Class of Anion-Accelerated Amino-Cope Rearrangements as Gateway to Diverse Chiral Structures

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Ni(NHC)]-catalyzed cycloaddition of diynes and tropone: apparent enone cycloaddition involving an 8π insertion

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Nickel-Catalyzed Activation of Acyl C-O Bonds of Methyl Esters

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Nitrone Cycloadditions of 1,2-Cyclohexadiene

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Nitrosonium-catalyzed decomposition of s-nitrosothiols in solution: a theoretical and experimental study

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Nitroxyl disulfides, novel intermediates in transnitrosation reactions

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Non-C2-Symmetric Chiral-at-Ruthenium Catalyst for Highly Efficient Enantioselective Intramolecular C(sp3)-H Amidation

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Non-Directed Allylic C-H Acetoxylation in the Presence of Lewis Basic Heterocycles

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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

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Noncovalent π-stacked robust topological organic framework

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Nonspecific medium effects versus specific group positioning in the antibody and albumin catalysis of the base-promoted ring-opening reactions of benzisoxazoles

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Oligoacenes: theoretical prediction of open-shell singlet diradical ground states

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On the stability of the π-allyl intermediate in molybdenum-catalyzed asymmetric alkylations

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Organocatalytic [6+4] Cycloadditions via Zwitterionic Intermediates: Chemo-, Regio-, and Stereoselectivities

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Origin of the Preference for the Orbital Symmetry Forbidden Stereochemistry of the 1,5-Sigmatropic Shift of Substituted Norcaradienes

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Origin of π-Facial Stereoselectivity in Thiophene 1-oxide Cycloadditions

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Origins of Boat or Chair Preferences in the Ireland−Claisen Rearrangements of Cyclohexenyl Esters: A Theoretical Study

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Origins of Inward Torquoselectivity by Silyl Groups and Other σ-Acceptors in Electrocyclic Reactions of Cyclobutenes ⬇️

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Origins of Opposite Absolute Stereoselectivities in Proline-Catalyzed Direct Mannich and Aldol Reactions ⬇️

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Origins of Stereoselectivities in Chiral Phosphoric Acid Catalyzed Allylborations and Propargylations of Aldehydes ⬇️

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Origins of stereoselectivity in intramolecular Diels-Alder cycloadditions of dienes and dienophiles linked by ester and amide tethers

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Origins of the Endo and Exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels–Alder Cycloadditions ⬇️

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Origins of the Stereoretentive Mechanism of Olefin Metathesis with Ru-Dithiolate Catalysts.

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Origins of the Stereoselectivity in a Thiourea-Primary Amine-Catalyzed Nazarov Cyclization

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Origins of the Unfavorable Activation and Reaction Energies of 1-Azadiene Heterocycles Compared to 2-Azadiene Heterocycles in Diels-Alder Reactions.

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Origins of the double asymmetric induction on proline-catalyzed aldol reactions

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Origins of the regioselectivities in the Diels-Alder reactions of vinylindenes with 1,4-quinone monoketal and acrolein dienophiles

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Overriding Traditional Electronic Effects in Biocatalytic Baeyer-Villiger Reactions by Directed Evolution

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Oxidation of N-hydroxyguanidines by copper(II): model systems for elucidating the physiological chemistry of the nitric oxide biosynthetic intermediate N-hydroxyl-L-arginine

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Oxyallyl Exposed: An Open-Shell Singlet with Picosecond Lifetimes in Solution but Persistent in Crystals of a Cyclobutanedione Precursor ⬇️

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P450-Mediated Coupling of Indole Fragments To Forge Communesin and Unnatural Isomers

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Palladium hydride promoted stereoselective isomerization of unactivated di(exo)methylenes to endocyclic dienes

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Palladium-Catalyzed Suzuki-Miyaura Coupling of Aryl Esters

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Palladium-catalyzed meta-selective C-H bond activation with a nitrile-containing template: computational study on mechanism and origins of selectivity

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Pd-Catalyzed Decarboxylative Olefination: Stereoselective Synthesis of Polysubstituted Butadienes and Bioactive Macrocyclic Inhibitors

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Peralkynylated buta-1,2,3-trienes: exceptionally low rotational barriers of cumulenic C=C bonds in the range of those of peptide C--N bonds

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Peroxynitrate and peroxynitrite: a complete basis set investigation of similarities and differences between these NOx species

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Phenalenone Polyketide Cyclization Catalyzed by Fungal Polyketide Synthase and Flavin-Dependent Monooxygenase ⬇️

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Phosphine polymerization by nitric oxide: experimental characterization and theoretical predictions of mechanism

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Photochemical intermolecular dearomative cycloaddition of bicyclic azaarenes with alkenes

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Photoelectron spectra of psychotropic drugs. 6. Relationships between physical properties and pharmacological actions of amphetamine analogs ⬇️

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Photorearrangement of [8]-2,6-Pyridinophane N-Oxide

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Potassium tert-Butoxide-Catalyzed Dehydrogenative C-H Silylation of Heteroaromatics: A Combined Experimental and Computational Mechanistic Study.

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Probing Stereoselectivity in Ring-Opening Metathesis Polymerization Mediated by Cyclometalated Ruthenium-Based Catalysts: A Combined Experimental and Computational Study

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Pyridine N-Oxide vs Pyridine Substrates for Rh(III)-Catalyzed Oxidative C-H Bond Functionalization

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QM/QM' Direct Molecular Dynamics of Water-Accelerated Diels-Alder Reaction

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Quantitative evaluation of the lengths of homobifunctional protein cross-linking reagents used as molecular rulers

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Quantum mechanical design of enzyme active sites

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Quantum mechanical investigation of the effect of catalyst fluorination in the intermolecular asymmetric Stetter reaction

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Quantum mechanical predictions of the stereoselectivities of proline-catalyzed asymmetric intermolecular aldol reactions

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Quantum mechanics/molecular mechanics investigation of the mechanism of phosphate transfer in human uridine-cytidine kinase 2.

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Quinine-Promoted, Enantioselective Boron-Tethered Diels-Alder Reaction by Anomeric Control of Transition-State Conformation

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Reactivity Profiles of Diazo Amides, Esters, and Ketones in Transition-Metal-Free C-H Insertion Reactions

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Reactivity and chemoselectivity of allenes in Rh(I)-catalyzed intermolecular (5 + 2) cycloadditions with vinylcyclopropanes: allene-mediated rhodacycle formation can poison Rh(I)-catalyzed cycloadditions

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Regioselectivities of (4 + 3) cycloadditions between furans and oxazolidinone-substituted oxyallyls

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Regioselectivity in the Cu(I)-Catalyzed [4 + 2]-Cycloaddition of 2-Nitrosopyridine with Unsymmetrical Dienes

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Relationships between Product Ratios in Ambimodal Pericyclic Reactions and Bond Lengths in Transition Structures

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Remote ester groups switch selectivity: diastereodivergent synthesis of tetracyclic spiroindolines

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Reverse Cope Elimination of Hydroxylamines and Alkenes or Alkynes: Theoretical Investigation of Tether Length and Substituent Effects ⬇️

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Rhodium-Catalyzed Intramolecular [5+2] Cycloaddition of Inverted 3-Acyloxy-1,4-enyne and Alkyne: Experimental and Theoretical Studies

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Role of N-acyl amino acid ligands in Pd(II)-catalyzed remote C-H activation of tethered arenes

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Rolf Huisgen's Classic Studies of Cyclic Triene Diels-Alder Reactions Elaborated by Modern Computational Analysis

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Ruthenium-Catalyzed Asymmetric Hydrohydroxyalkylation of Butadiene: The Role of the Formyl Hydrogen Bond in Stereochemical Control

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S-N dissociation energies of S-nitrosothiols: on the origins of nitrosothiol decomposition rates

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Scalable and selective dispersion of semiconducting arc-discharged carbon nanotubes by dithiafulvalene/thiophene copolymers for thin film transistors

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Secondary Orbital Interactions Enhance the Reactivity of Alkynes in Diels-Alder Cycloadditions

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Selective Enzymatic Oxidation of Silanes to Silanols

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Selective Enzymatic Oxidation of Silanes to Silanols

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Stereoselectivities of Histidine-Catalyzed Asymmetric Aldol Additions and Contrasts with Proline Catalysis: A Quantum Mechanical Analysis ⬇️

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Stereoselectivities of mesitonitrile oxide cycloadditions to 7-substituted norbornadienes

Stereoselectivities of thermal and Lewis acid catalyzed Diels-Alder reactions of 1,2,2-trimethylpropyl acrylate with cyclopentadiene

Stereoselectivity control by torsional steering in an intramolecular Diels-Alder reaction of vinyl oxocarbenium ions

scientific article published on 01 August 2006

Stereoselectivity in Oxyallyl-Furan 4+3 Cycloadditions: Control of Intermediate Conformations and Dispersive Stabilisation with Evans' Oxazolidinones

scientific article published on September 2010

Stereoselectivity of nitrile oxide cycloadditions to chiral allylic fluorides: experiment and theory

scientific article published on 01 November 2003

Stereospecific Ring Contraction of Bromocycloheptenes through Dyotropic Rearrangements via Nonclassical Carbocation-Anion Pairs.

scientific article published on 5 April 2018

Stereospecific Synthesis of Substituted Aziridines by a Crystal-to-Crystal Photodenitrogenation of Δ(2)-1,2,3-Triazolines

scientific article published on 04 September 2015

Steric Effects Compete with Aryne Distortion To Control Regioselectivities of Nucleophilic Additions to 3-Silylarynes ⬇️

scientific article published on August 15, 2012

Steric and solvation effects in ionic S(N)2 reactions

scientific article published in November 2009

Steric control of alpha- and beta-alkylation of azulenone intermediates in a guanacastepene a synthesis

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Steric retardation of SN2 reactions in the gas phase and solution

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Sterically Unprotected Nucleophilic Boron Cluster Reagents

scientific article published on 22 August 2019

Sterically Unprotected Nucleophilic Boron Cluster Reagents

Steroid binding by antibodies and artificial receptors: exploration of theoretical methods to determine the origins of binding affinities and specificities

scientific article published on 01 October 2000

Strained Allenes as Dienophiles in the Diels−Alder Reaction: An Experimental and Computational Study ⬇️

scientific article published on February 5, 1999

Strained Cyclophane Macrocycles: Impact of Progressive Ring Size Reduction on Synthesis and Structure ⬇️

scientific article published on January 23, 2012

Strategies for the design of organic aziridination reagents and catalysts: transition structures for alkene aziridinations by NH transfer

scientific article published in August 2003

Strong Bases and Weak Anions in Catalytic C–H Insertion Reactions of Vinyl Carbocations

Structural Basis for Antibody Catalysis of a Cationic Cyclization Reaction ⬇️

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Structural Basis for Stereoselective Dehydration and Hydrogen-Bonding Catalysis by the SAM-Dependent Pericyclase LepI:

Structural Contributions to Autocatalysis and Asymmetric Amplification in the Soai Reaction

Structural Contributions to Autocatalysis and Asymmetric Amplification in the Soai Reaction

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Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies

scientific article published on 27 March 2019

Structural basis for antibody catalysis of a disfavored ring closure reaction

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Structural basis for stereoselective dehydration and hydrogen-bonding catalysis by the SAM-dependent pericyclase LepI

scientific article published on 22 July 2019

Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis

scientific article published on 12 March 2018

Structural reorganization and preorganization in enzyme active sites: comparisons of experimental and theoretically ideal active site geometries in the multistep serine esterase reaction cycle

scientific article published on 22 October 2008

Structure and Function of NzeB, a Versatile C-C and C-N Bond Forming Diketopiperazine Dimerase

scientific article published on 12 August 2020

Structure-activity relationships for hallucinogenic N,N-dialkyltryptamines: photoelectron spectra and serotonin receptor affinities of methylthio and methylenedioxy derivatives

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Structures and stabilities of diacetylene-expanded polyhedranes by quantum mechanics and molecular mechanics

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Studies on the Himbert Intramolecular Arene/Allene Diels–Alder Cycloaddition. Mechanistic Studies and Expansion of Scope to All-Carbon Tethers ⬇️

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Substituent Effects on Rates and Stereoselectivities of Conrotatory Electrocyclic Reactions of Cyclobutenes. A Theoretical Study ⬇️

scientific article published on April 19, 1996

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

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

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Substituent effects on rates and torquoselectivities of electrocyclic ring-openings of N-substituted 2-azetines

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Substituent effects on the rearrangements of cyclohexyl to cyclopentyl radicals involving avermectin-related radicals

scientific article published on 09 October 2008

Substituent effects, reactant preorganization, and ligand exchange control the reactivity in Rh(I)-catalyzed (5+2) cycloadditions between vinylcyclopropanes and alkynes

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Substrate control in stereoselective lanthionine biosynthesis

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Sungeidines from a Non-canonical Enediyne Biosynthetic Pathway ⬇️

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Suzuki-Miyaura cross-coupling of aryl carbamates and sulfamates: experimental and computational studies

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Sydnone-Based Approach to Heterohelicenes through 1,3-Dipolar-Cycloadditions

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Synergistic effects between Lewis and Brønsted acids: application to the Prins cyclization

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Synthesis and C-alkylation of hindered aldehyde enamines

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Synthesis and Target Identification of a Novel Electrophilic Warhead, 2-Chloromethylquinoline

scientific article published on 07 June 2019

Synthesis and reactivity comparisons of 1-methyl-3-substituted cyclopropene mini-tags for tetrazine bioorthogonal reactions

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Synthesis and relative stability of 3,5-diacyl-4,5-dihydro-1H-pyrazoles prepared by dipolar cycloaddition of enones and alpha-diazoketones

scientific article published in December 2004

Synthesis of 2-Ethenylcyclopropyl Aryl Ketones via Intramolecular SN2-like Displacement of an Ester

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Synthesis of 5-alkoxymethyl derivatives of 3'-amino-2',3'-dideoxyuridine and evaluation of their activity against HIV and cancer

scientific article (publication date: 1992)

Synthesis of Diverse 11- and 12-Membered Macrolactones from a Common Linear Substrate Using a Single Biocatalyst

scientific article published on 15 November 2017

Synthesis of N = 8 Armchair Graphene Nanoribbons from Four Distinct Polydiacetylenes

scientific article published on 30 October 2017

Synthesis of [18 F]Fluoroarenes by Nucleophilic Radiofluorination of N-Arylsydnones

scientific article published on 22 August 2017

Synthesis of a trans,syn,trans-dodecahydrophenanthrene via a bicyclic transannular Diels-Alder reaction: intermediate for the synthesis of fusidic acid

scientific article published on October 2010

Synthesis of ent-ketorfanol via a C-H alkenylation/torquoselective 6π electrocyclization cascade

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Synthesis of the tetracyclic core of exiguaquinol

scientific article

Synthesis of, and structural assignments to the stereoisomers of bis (2,2')- and tris (2,2',2")-tetrahydrofurans: conformational features and ionic binding capacities of these gateway polycyclic networks

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Synthetic, Mechanistic and Biological Interrogation of Ginkgo biloba Chemical Space en route to (-)-Bilobalide

scientific article published on 29 September 2020

Tautomerization and Dimerization of 6,13-Disubstituted Derivatives of Pentacene.

scientific article published on 27 October 2016

Teaching an old carbocation new tricks: Intermolecular C-H insertion reactions of vinyl cations

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Terminal substituent effects on the reactivity, thermodynamics, and stereoselectivity of the 8π-6π electrocyclization cascades of 1,3,5,7-tetraenes

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The 1,2,3-tridehydrobenzene triradical: 2B or not 2B? The answer is 2A!

scientific article published on 23 May 2007

The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations

scientific article published on 01 January 2007

The Dimerization of Cyclobutadiene. An ab Initio CASSCF Theoretical Study

scientific article published in 1996

The Dynamics of Chemical Reactions: Atomistic Visualizations of Organic Reactions, and Homage to van 't Hoff.

scientific article published on 7 March 2018

The Influence of Substitution on Thiol-Induced Oxanorbornadiene Fragmentation

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The Origin of Stereoselectivity in Proline-Catalyzed Intramolecular Aldol Reactions ⬇️

scientific article published on December 26, 2001

The Origins of Dramatic Differences in Five-Membered vs Six-Membered Chelation of Pd(II) on Efficiency of C(sp3)-H Bond Activation.

scientific article published on 3 June 2017

The Vinylcyclopropane−Cyclopentene Rearrangement: A Prototype Thermal Rearrangement Involving Competing Diradical Concerted and Stepwise Mechanisms

scientific article published in 1997

The [4+2], not [2+2], Mechanism Occurs in the Gold-Catalyzed Intramolecular Oxygen Transfer Reaction of 2-Alkynyl-1,5-Diketones

scientific article published on 01 November 2010

The chemistry and biology of nitroxyl (HNO): a chemically unique species with novel and important biological activity

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The coupling of isonitriles and carboxylic acids occurring by sequential concerted rearrangement mechanisms

scientific article published on 16 August 2008

The ene reactions of nitroso compounds involve polarized diradical intermediates

scientific article published in December 2002

The existence of secondary orbital interactions

scientific article published on 01 January 2007

The expanding world of biosynthetic pericyclases: cooperation of experiment and theory for discovery

scientific article published on 01 May 2019

The influence of constitutional isomerism and change on molecular recognition processes

scientific article published in October 2004

The intramolecular Diels–Alder reaction of tryptamine-derived Zincke aldehydes is a stepwise process ⬇️

scientific article published on February 2, 2012

The ionic Diels-Alder reaction of the allyl cation and butadiene: Theoretical investigation of the mechanism

The magnitude of [C-H...O] hydrogen bonding in molecular and supramolecular assemblies

scientific article published in September 2001

The mechanism and regioselectivities of (NHC)nickel(ii)hydride-catalyzed cycloisomerization of dienes: a computational study

scientific article

The mechanism and regioselectivity of the ene reactions of nitroso compounds: a theoretical study of reactivity, regioselectivity, and kinetic isotope effects establishes a stepwise path involving polarized diradical intermediates

scientific article published in April 2003

The mechanism of NO formation from the decomposition of dialkylamino diazeniumdiolates: density functional theory and CBS-QB3 predictions

scientific article published in February 2004

The mechanism of the self-initiated thermal polymerization of styrene. Theoretical solution of a classic problem

scientific article published in February 2005

The mechanism of the triple aryne-tetrazine reaction cascade: theory and experiment.

scientific article

The origin of 1,4-asymmetric induction in the additions of chiral alcohols to ketenes

scientific article published in March 2001

The origin of endo stereoselectivity in the hetero-Diels-Alder reactions of aldehydes with ortho-xylylenes: CH-pi, pi-pi, and steric effects on stereoselectivity

scientific article published in August 2002

The origin of the halogen effect on reactivity and reversibility of Diels-Alder cycloadditions involving furan

scientific article published in February 2006

The origins of femtomolar protein-ligand binding: hydrogen-bond cooperativity and desolvation energetics in the biotin-(strept)avidin binding site

scientific article

The origins of noncovalent catalysis of intermolecular Diels-Alder reactions by cyclodextrins, self-assembling capsules, antibodies, and RNAses

scientific article published in June 2002

The photoarrangement of alpha-santonin is a single-crystal-to-single-crystal reaction: a long kept secret in solid-state organic chemistry revealed

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The physiological chemistry and biological activity of nitroxyl (HNO): the neglected, misunderstood, and enigmatic nitrogen oxide

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The reduction potential of nitric oxide (NO) and its importance to NO biochemistry.

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The role of aryne distortions, steric effects, and charges in regioselectivities of aryne reactions

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The role of distant mutations and allosteric regulation on LovD active site dynamics

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The roles of counterion and water in a stereoselective cysteine-catalyzed Rauhut-Currier reaction: a challenge for computational chemistry

scientific article published on 03 September 2013

The synthesis of dichlorodiazirine and the generation of dichlorocarbene: spectroscopy and structure of dichlorocarbene ylides

scientific article

The thermal retro[2+2+2]cycloaddition of cyclohexane activated by triscyclobutenannelation: concerted all-disrotatory versus stepwise conrotatory pathways to fused [12]annulenes.

scientific article published in January 2007

The three corrugated surfaces of 1,4-divinyltetramethylene diradical intermediates and their connections to 1,2-divinylcyclobutane, 4-vinylcyclohexene, 1,5-cyclooctadiene, and two butadienes.

scientific article published in April 2005

The triplet surface of the Zimmerman di-π-methane rearrangement of dibenzobarrelene

scientific article published on 26 November 2012

Theoretical Analysis of the Retro-Diels-Alder Reactivity of Oxanorbornadiene Thiol and Amine Adducts

scientific article published on 17 August 2017

Theoretical Exploration of the Mechanism of Riboflavin Formation from 6,7-Dimethyl-8-ribityllumazine: Nucleophilic Catalysis, Hydride Transfer, Hydrogen Atom Transfer, or Nucleophilic Addition? ⬇️

scientific article published on April 23, 2013

Theoretical Study of Diastereoselective NHC-Catalyzed Cross-Benzoin Reactions between Furfural and N-Boc-Protected α-Amino Aldehydes

scientific article published on 07 October 2019

Theoretical analysis of reactivity patterns in Diels-Alder reactions of cyclopentadiene, cyclohexadiene, and cycloheptadiene with symmetrical and unsymmetrical dienophiles.

scientific article published on 19 March 2015

Theoretical bond dissociation energies of halo-heterocycles: trends and relationships to regioselectivity in palladium-catalyzed cross-coupling reactions

scientific article published on May 2009

Theoretical elucidation of kinetic and thermodynamic control of radical addition regioselectivity

scientific article published in April 2003

Theoretical elucidation of the origins of substituent and strain effects on the rates of Diels-Alder reactions of 1,2,4,5-tetrazines

scientific article published on 29 July 2014

Theoretical evidence for enhanced NO dimerization in aromatic hosts: implications for the role of the electrophile (NO)(2) in nitric oxide chemistry.

scientific article published in June 2005

Theoretical evidence for oxygenated intermediates in the reductive cyclization of nitrobenzenes

scientific article published on 01 March 2004

Theoretical investigation of the origins of catalysis of a retro-Diels-Alder reaction by antibody 10F11.

scientific article published in May 2004

Theoretical investigation of the stereoselective stepwise cope rearrangement of a 3-vinylmethylenecyclobutane

scientific article published in August 2006

Theoretical prediction of a perepoxide intermediate for the reaction of singlet oxygen with trans-cyclooctene contrasts with the two-step no-intermediate ene reaction for acyclic alkenes

scientific article published on 4 October 2008

Theoretical reduction potentials for nitrogen oxides from CBS-QB3 energetics and (C)PCM solvation calculations

scientific article

Theoretical secondary kinetic isotope effects and the interpretation of transition state geometries. 1. The Cope rearrangement

scientific article published in 1992

Theoretical studies of quantum amplified isomerizations for imaging systems involving hexamethyl Dewar benzene and related systems

scientific article

Theoretical studies of regioselectivity of Ni- and Rh-catalyzed C–C bond forming reactions with unsymmetrical alkynes

Theoretical studies of stereoselectivities of intramolecular aldol cyclizations catalyzed by amino acids.

scientific article

Theoretical studies of the Wilcox molecular torsion balance. Is the edge-to-face aromatic interaction important?

scientific article published on December 1999

Theoretical studies of the structures and reactions of substituted carbonyl ylides

scientific article published in 1980

Theoretical study of Pd(0)-catalyzed carbohalogenation of alkenes: mechanism and origins of reactivities and selectivities in alkyl halide reductive elimination from Pd(ii) species

Theoretical study of factors controlling rates of cyclization of radical intermediates from diallylamine and diallylammonium monomers in radical polymerizations

scientific article

Theoretical study of the catalysis of cyanohydrin formation by the cyclic dipeptide catalyst cyclo[(S)-His-(S)-Phe]

scientific article published on February 2009

Theoretical study of the molecular ordering, paracrystallinity, and charge mobilities of oligomers in different crystalline phases

scientific article published on 19 February 2015

Theoretical study of the stereoselective additions of chiral alcohols to ketenes

scientific article published in September 2004

Theory and Modeling of Asymmetric Catalytic Reactions

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Theory and modeling of stereoselective organic reactions

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Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models

scientific article published on 10 July 2008

Theory of Substituent Effects on the Regioselectivity of Di-π-methane Rearrangements of Dibenzobarrelenes

scientific article published on 19 September 2014

Theory of asymmetric organocatalysis of Aldol and related reactions: rationalizations and predictions

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Theory, Spectroscopy, and Crystallographic Analysis ofS-Nitrosothiols: Conformational Distribution Dictates Spectroscopic Behavior

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Theozymes and compuzymes: theoretical models for biological catalysis

scientific article published in December 1998

Thermodynamic Control of Isomerizations of Bicyclic Radicals: Interplay of Ring Strain and Radical Stabilization

scientific article published on 15 December 2015

Thermodynamic and stereochemical aspects of the polymerizability of glycolide and lactide

Thermodynamic control of the electrocyclic ring opening of cyclobutenes: C=X substituents at C-3 mask the kinetic torquoselectivity

scientific article published on May 2009

Thermodynamic control of the polymerizability of five-, six-, and seven-membered lactones.

scientific article published in August 2009

Thermodynamic evaluation of aromatic CH/π interactions and rotational entropy in a molecular rotor

scientific article published on 4 February 2015

Thermodynamics of the Conversion of Chorismate to Prephenate: Experimental Results and Theoretical Predictions

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

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Thionitroxides, RSNHO*: the structure of the SNO moiety in "S-Nitrosohemoglobin", a possible NO reservoir and transporter

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

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Torquoselective ring opening of fused cyclobutenamides: evidence for a cis,trans-cyclooctadienone intermediate

scientific article published on 3 July 2014

Torquoselectivity induced by lone-pair conjugation in the electrocyclic reactions of 1-azapolyenes

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Torsional Barriers to Rotation and Planarization in Heterocyclic Oligomers of Value in Organic Electronics

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Torsional Control of Epoxidation Stereoselectivity in 1,2-Dihydronaphthalenes. Transition State Modeling with Semiempirical Quantum Mechanics ⬇️

scientific article published on October 2, 1998

Torsional Control of Stereoselectivities in Electrophilic Additions and Cycloadditions to Alkenes

scientific article published on February 2014

Torsional steering controls the stereoselectivity of epoxidation in the guanacastepene a synthesis

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Total Synthesis and Computational Investigations of Sesquiterpene-Tropolones Ameliorate Stereochemical Inconsistencies and Resolve an Ambiguous Biosynthetic Relationship

scientific article published in 2021

Transannular [6 + 4] and Ambimodal Cycloaddition in the Biosynthesis of Heronamide A.

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Transient [3,3] Cope rearrangement of 3,3-dicyano-1,5-dienes: computational analysis and 2-step synthesis of arylcycloheptanes

scientific article published on 21 September 2018

Transition State Gauche Effects Control the Torquoselectivities of the Electrocyclizations of Chiral 1-Azatrienes

scientific article published on 4 October 2015

Transition States and Energetics of Nucleophilic Additions of Thiols to Substituted α,β-Unsaturated Ketones: Substituent Effects Involve Enone Stabilization, Product Branching, and Solvation

article

Transition States for Alkane Oxidations by Dioxiranes

scientific article (publication date: September 1998)

Transition States of Amine-Catalyzed Aldol Reactions Involving Enamine Intermediates: Theoretical Studies of Mechanism, Reactivity, and Stereoselectivity ⬇️

scientific article published on November 14, 2001

Transition States of Vicinal Diamine-Catalyzed Aldol Reactions.

scientific article published on 4 January 2016

Transition state distortion energies correlate with activation energies of 1,4-dihydrogenations and Diels-Alder cycloadditions of aromatic molecules

scientific article published in March 2009

Transition state docking: a probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis

scientific article published in January 2002

Transition states and mechanisms of the hetero-Diels-Alder reactions of hyponitrous acid, nitrosoalkanes, nitrosoarenes, and nitrosocarbonyl compounds

scientific article published in July 2001

Transition states and origins of 1,4-asymmetric induction in alkylations of 2,2,6-trialkylpiperidine enamines

scientific article

Transition states for the dimerization of 1,3-cyclohexadiene: a DFT, CASPT2, and CBS-QB3 quantum mechanical investigation

scientific article published on 3 September 2008

Transition states of strain-promoted metal-free click chemistry: 1,3-dipolar cycloadditions of phenyl azide and cyclooctynes

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Transition states of the retro-ene reactions of allylic diazenes

scientific article published on 01 July 2006

Transition structures for hydrogen atom transfers to oxygen. Comparisons of intermolecular and intramolecular processes, and open- and closed-shell systems

scientific article (publication date: October 1990)

Transition structures of diastereoselective 1,3-dipolar cycloadditions of nitrile oxides to chiral homoallylic alcohols

scientific article published on 25 January 2007

Transition structures of ene reactions of ethylene and formaldehyde with propene

scientific article published in 1987

Transition structures of the ene reactions of cyclopropene

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Two isoxazolidines

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Type II Anion Relay Chemistry: Conformational Constraints To Achieve Effective [1,5]-Vinyl Brook Rearrangements

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Ultrafast rotation in an amphidynamic crystalline metal organic framework.

scientific article published on 11 December 2017

Unconventional, chemically stable, and soluble two-dimensional angular polycyclic aromatic hydrocarbons: from molecular design to device applications

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Uncovering the Key Role of Distortion in Bioorthogonal Tetrazine Tools That Defy the Reactivity/Stability Trade-Off

scientific article published in 2022

Understand the Specific Regio- and Enantioselectivity of Fluostatin Conjugation in the Post-Biosynthesis

scientific article published on 26 May 2020

Understanding and Interrupting the Fischer Azaindolization Reaction

scientific article published on 12 October 2017

Understanding reactivity and stereoselectivity in palladium-catalyzed diastereoselective sp3 C-H bond activation: intermediate characterization and computational studies.

scientific article

Unexpected syn hydride migration in the non-aldol aldol reaction

scientific article published in September 2003

Unexpected, Latent Radical Reaction of Methane Propagated by Trifluoromethyl Radicals

scientific article published on 29 September 2016

Unprecedented Dearomatized Spirocyclopropane in a Sequential Rhodium(III)-Catalyzed C−H Activation and Rearrangement Reaction

scholarly article by Xiaoming Wang et al published 25 March 2018 in Angewandte Chemie International Edition

Unraveling the Mechanism of Cascade Reactions of Zincke Aldehydes ⬇️

scientific article (publication date: 23 March 2011)

Using Catalytic Atom Maps to Predict the Catalytic Functions Present in Enzyme Active Sites ⬇️

scientific article published on August 30, 2012

Using Computational Chemistry to Understand & Discover Chemical Reactions

Using Ring Strain to Control 4π-Electrocyclization Reactions: Torquoselectivity in Ring Closing of Medium-Ring Dienes and Ring Opening of Bicyclic Cyclobutenes.

scientific article published on 14 April 2017

Vacancy-mediated dehydrogenation of sodium alanate

scholarly article

Variations in Rotational Barriers of Allyl and Benzyl Cations, Anions, and Radicals.

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Vinyl Carbocations Generated under Basic Conditions and Their Intramolecular C-H Insertion Reactions

scientific article published on 29 May 2019

Vinylcyclobutane-cyclohexene rearrangement: theoretical exploration of mechanism and relationship to the Diels-Alder potential surface

scientific article published in January 2006

Violations. How Nature Circumvents the Woodward-Hoffmann Rules and Promotes the Forbidden Conrotatory 4<i>n</i> + 2 Electron Electrocyclization of Prinzbach's Vinylogous Sesquifulvalene

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Why 6-methylpentacene deconjugates but avoids the thermally allowed unimolecular mechanism

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Why Alkynyl Substituents Dramatically Accelerate Hexadehydro-Diels–Alder (HDDA) Reactions: Stepwise Mechanisms of HDDA Cycloadditions

scientific article published in 2014

Why a proximity-induced Diels-Alder reaction is so fast

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Why bistetracenes are much less reactive than pentacenes in Diels-Alder reactions with fullerenes

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Why delta-valerolactone polymerizes and gamma-butyrolactone does not.

scientific article published on 7 March 2008

Why do some Fischer indolizations fail?

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Why enzymes are proficient catalysts: beyond the Pauling paradigm

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Why nature eschews the concerted [2 + 2 + 2] cycloaddition of a nonconjugated cyanodiyne. Computational study of a pyridine synthesis involving an ene-Diels-Alder-bimolecular hydrogen-transfer mechanism

scientific article published on 25 January 2012

Why trimerization? Computational elucidation of the origin of selective trimerization of ethene catalyzed by [TaCl3(CH3)2] and an agostic-assisted hydride transfer mechanism

scientific article published in February 2003

Z-Selective Cross-Metathesis and Homodimerization of 3E-1,3-Dienes: Reaction Optimization, Computational Analysis, and Synthetic Applications

scientific article published on 30 September 2016

Z-Selective ethenolysis with a ruthenium metathesis catalyst: experiment and theory

scientific article published on 2 April 2013

Z-Selectivity in olefin metathesis with chelated Ru catalysts: computational studies of mechanism and selectivity

scientific article published on 17 January 2012

Zwitterions and Unobserved Intermediates in Organocatalytic Diels–Alder Reactions of Linear and Cross-Conjugated Trienamines ⬇️

scientific article published on February 11, 2013

[8+2] vs [4+2] Cycloadditions of Cyclohexadienamines to Tropone and Heptafulvenes-Mechanisms and Selectivities

scientific article published on 08 January 2021

autoDIAS: A Python Tool for an Automated Distortion/Interaction Activation Strain Analysis

autoDIAS: a python tool for an automated distortion/interaction activation strain analysis

scientific article published on 07 July 2019

δ-Deuterium isotope effects as probes for transition-state structures of isoprenoid substrates.

scientific article published on April 2014

π-Facial Selectivities in Hydride Reductions of Hindered Endocyclic Iminium Ions

scientific article published on 19 December 2018

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