The Many Roles of Quantum Chemical Predictions in Synthetic Organic Chemistry

Improving the Accuracy of Computed 13C NMR Shift Predictions by Specific Environment Error Correction: Fragment Referencing

(2013) Keith G. Andrews et al.   JOURNAL OF ORGANIC CHEMISTRY

Vinylcyclopropane Derivatives in Transition-Metal-Catalyzed Cycloadditions for the Synthesis of Carbocyclic Compounds

(2013) Lei Jiao et al.   JOURNAL OF ORGANIC CHEMISTRY

Computation and Experiment Reveal That the Ring-Rearrangement Metathesis of Himbert Cycloadducts Can Be Subject to Kinetic or Thermodynamic Control

(2013) Jonathan K. Lam et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2013) Yvonne Schmidt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Walking in the woods with quantum chemistry – applications of quantum chemical calculations in natural products research

(2013) Dean J. Tantillo   NATURAL PRODUCT REPORTS

A Synthesis of Echinopine B

(2012) Theo D. Michels et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An Efficient Computational Model to Predict the Synthetic Utility of Heterocyclic Arynes

(2012) Adam E. Goetz et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Spiroligozymes for Transesterifications: Design and Relationship of Structure to Activity

(2012) Mahboubeh Kheirabadi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Correct Structure of Aquatolide—Experimental Validation of a Theoretically-Predicted Structural Revision

(2012) Michael W. Lodewyk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Attack of radicals and protons on ladderane lipids: quantum chemical calculations and biological implications

(2012) Dustin H. Nouri et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Asymmetric NH Insertion Reaction Cooperatively Catalyzed by Rhodium and Chiral Spiro Phosphoric Acids

(2011) Bin Xu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enantioselective total synthesis of (+)-asteriscanolide via Rh(i)-catalyzed [(5+2)+1] reaction

(2011) Yong Liang et al.   CHEMICAL COMMUNICATIONS

Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

(2011) Michael W. Lodewyk et al.   CHEMICAL REVIEWS

Prediction of the Structure of Nobilisitine A Using Computed NMR Chemical Shifts

(2011) Michael W. Lodewyk et al.   JOURNAL OF NATURAL PRODUCTS

Structure of the Lycorinine Alkaloid Nobilisitine A

(2011) Brett D. Schwartz et al.   JOURNAL OF ORGANIC CHEMISTRY

Switching between Concerted and Stepwise Mechanisms for Dyotropic Rearrangements of β-Lactones Leading to Spirocyclic, Bridged γ-Butyrolactones

(2011) Rebecca L. Davis et al.   JOURNAL OF ORGANIC CHEMISTRY

Direct Observation of a Carbene-Alcohol Ylide

(2011) Jiadan Xue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR: Vannusal B in Retrospective

(2011) Giacomo Saielli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computationally Designed and Experimentally Confirmed Diastereoselective Rhodium-Catalyzed Pauson−Khand Reaction at Room Temperature

(2011) Mu-Hyun Baik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum Mechanical Calculation of NMR Parameters in the Stereostructural Determination of Natural Products

(2010) Simone Di Micco et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

(2010) Steven G. Smith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Total Synthesis of the Lycorenine-Type Amaryllidaceae Alkaloid (±)-Clivonine via a Biomimetic Ring-Switch from a Lycorine-Type Progenitor

(2010) Carles Giró Mañas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of the Enantiomer of the Structure Assigned to the Natural Product Nobilisitine A

(2010) Brett D. Schwartz et al.   ORGANIC LETTERS

Controlling Selectivity for Cycloadditions of Nitrones and Alkenes Tethered by Benzimidazoles: Combining Experiment and Theory

(2009) Liping Meng et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Why Is Copper(I) Complex More Competent Than Dirhodium(II) Complex in Catalytic Asymmetric O−H Insertion Reactions? A Computational Study of the Metal Carbenoid O−H Insertion into Water

(2009) Yong Liang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tandem Rh(I)-Catalyzed [(5+2)+1] Cycloaddition/Aldol Reaction for the Construction of Linear Triquinane Skeleton:  Total Syntheses of (±)-Hirsutene and (±)-1-Desoxyhypnophilin

(2008) Lei Jiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combined Experimental and Theoretical Study of the Mechanism and Enantioselectivity of Palladium- Catalyzed Intermolecular Heck Coupling

(2008) Signe T. Henriksen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE