On the method-dependence of transition state asynchronicity in Diels–Alder reactions

Envisioning an enzymatic Diels–Alder reaction by in situ acid–base catalyzed diene generation

(2012) Mats Linder et al.   CHEMICAL COMMUNICATIONS

Stepwise Diels–Alder: More than Just an Oddity? A Computational Mechanistic Study

(2012) Mats Linder et al.   JOURNAL OF ORGANIC CHEMISTRY

Trapping intermediates and comparing relative reactivities: a DFT M06-2X study on Diels-Alder cycloadditions of butadiene to C60and C70

(2012) Xue-Fen Gao et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Accurate prediction of rate constants of Diels–Alder reactions and application to design of Diels–Alder ligation

(2012) Shi-Ya Tang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

A qualitative failure of B3LYP for textbook organic reactions

(2012) Nicolas Chéron et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Hung V. Pham et al.   Chemical Science

Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition-State Distortion Energies

(2011) Robert S. Paton et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

(2011) Paul Ha-Yeon Cheong et al.   CHEMICAL REVIEWS

The Stepwise Diels-Alder Reaction of 4-Nitrobenzodifuroxan with Danishefsky’s Diene

(2011) Dmitry V. Steglenko et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanistic Insights into the Stepwise Diels–Alder Reaction of 4,6-Dinitrobenzofuroxan

(2011) Mats Linder et al.   ORGANIC LETTERS

Quantum mechanical inspection of the Diels–Alder approach to biaryls mechanism

(2011) Brian H. Kirk et al.   TETRAHEDRON LETTERS

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

The Diels-Alder Reaction of 4,6-Dinitrobenzofuroxan with 1-Trimethylsilyloxybuta-1,3-diene: A Case Example of a Stepwise Cycloaddition

(2010) Sami Lakhdar et al.   CHEMISTRY-A EUROPEAN JOURNAL

How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals

(2010) Luis Simón et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

(2010) J. B. Siegel et al.   SCIENCE

Synergistic activation of the Diels–Alder reaction by an organic catalyst and substituents: a computational study

(2009) Mats Linder et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Understanding the mechanism of polar Diels–Alder reactions

(2009) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Sources of Error in DFT Computations of CC Bond Formation Thermochemistries: π→σ Transformations and Error Cancellation by DFT Methods

(2008) Susan N. Pieniazek et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

(2008) Jiande Gu et al.   CHEMICAL PHYSICS LETTERS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS