Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation

Computational Catalysis Using the Artificial Force Induced Reaction Method

(2016) W. M. C. Sameera et al.   ACCOUNTS OF CHEMICAL RESEARCH

Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces

(2016) Satoshi Maeda et al.   CHEMICAL RECORD

A global reaction route mapping-based kinetic Monte Carlo algorithm

(2016) Izaac Mitchell et al.   JOURNAL OF CHEMICAL PHYSICS

Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling

(2016) Scott Habershon   Journal of Chemical Theory and Computation

Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition

(2016) Yosuke Sumiya et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Undirected, Homogeneous C–H Bond Functionalization: Challenges and Opportunities

(2016) John F. Hartwig et al.   ACS Central Science

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement

(2015) Yosuke Sumiya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies

(2015) Ryohei Uematsu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An automated transition state search using classical trajectories initialized at multiple minima

(2015) Emilio Martínez-Núñez   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-Type Reaction Activated by a Water Molecule

(2013) Ryohei Uematsu et al.   Chemistry-An Asian Journal

Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method—Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction

(2013) Miho Hatanaka et al.   Journal of Chemical Theory and Computation

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

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

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Finding Reaction Pathways for Multicomponent Reactions: The Passerini Reaction is a Four-Component Reaction

(2010) Satoshi Maeda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Communications: A systematic method for locating transition structures of A+B→X type reactions

(2010) Satoshi Maeda et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanism of the Rhodium-Catalyzed Asymmetric Isomerization of Allylamines to Enamines

(2008) Ainara Nova et al.   CHEMISTRY-A EUROPEAN JOURNAL

Lowest Transition State for the Chirality-Determining Step in Ru((R)-BINAP)-Catalyzed Asymmetric Hydrogenation of Methyl-3-Oxobutanoate

(2008) Satoshi Maeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY