Finding reaction mechanisms, intuitive or otherwise

Theory and Modeling of Asymmetric Catalytic Reactions

(2016) Yu-hong Lam et al.   ACCOUNTS OF CHEMICAL RESEARCH

Speeding Up Sigmatropic Shifts—To Halve or to Hold

(2016) Dean J. Tantillo   ACCOUNTS OF CHEMICAL RESEARCH

Computation and Experiment: A Powerful Combination to Understand and Predict Reactivities

(2016) Theresa Sperger et al.   ACCOUNTS OF CHEMICAL RESEARCH

Experimental and Computational Assessment of Reactivity and Mechanism in C(sp3)–N Bond-Forming Reductive Elimination from Palladium(IV)

(2016) Ian M. Pendleton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights

(2015) Theresa Sperger et al.   CHEMICAL REVIEWS

Single-ended transition state finding with the growing string method

(2015) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Highly Active Nickel Catalysts for C–H Functionalization Identified through Analysis of Off-Cycle Intermediates

(2015) Alex J. Nett et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Studies of the Mechanism and Origins of Enantioselectivity for the Chiral Phosphoric Acid-Catalyzed Stereoselective Spiroketalization Reactions

(2015) Yaroslav Ya. Khomutnyk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioselective Synthesis of Piperidines through the Formation of Chiral Mixed Phosphoric Acid Acetals: Experimental and Theoretical Studies

(2014) Zhankui Sun et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Navigating molecular space for reaction mechanisms: an efficient, automated procedure

(2014) Paul M. Zimmerman   MOLECULAR SIMULATION

Growing string method with interpolation and optimization in internal coordinates: Method and examples

(2013) Paul M. Zimmerman   JOURNAL OF CHEMICAL PHYSICS

Reliable Transition State Searches Integrated with the Growing String Method

(2013) Paul Zimmerman   Journal of Chemical Theory and Computation

Automated discovery of chemically reasonable elementary reaction steps

(2013) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method

(2013) Satoshi Maeda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms

(2011) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Quantum Mechanical Modeling of Catalytic Processes

(2011) Alexis T. Bell et al.   Annual Review of Chemical and Biomolecular Engineering

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS