Implementation and performance of the artificial force induced reaction method in the GRRM17 program

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

(2017) Takayoshi Yoshimura et al.   Chemical Science

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

Propargyl-Assisted Selective Amidation Applied in C-terminal Glycine Peptide Conjugation

(2016) Kenward King Ho Vong et al.   CHEMISTRY-A EUROPEAN JOURNAL

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

(2016) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis

(2015) Scott Habershon   JOURNAL OF CHEMICAL PHYSICS

Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape

(2015) D. J. Wales   JOURNAL OF CHEMICAL PHYSICS

Heuristics-Guided Exploration of Reaction Mechanisms

(2015) Maike Bergeler et al.   Journal of Chemical Theory and Computation

Single-ended transition state finding with the growing string method

(2015) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry

(2015) Satoshi Maeda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reaction sampling and reactivity prediction using the stochastic surface walking method

(2015) Xiao-Jie Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces

(2014) Satoshi Maeda et al.   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

Intrinsic reaction coordinate: Calculation, bifurcation, and automated search

(2014) Satoshi Maeda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways

(2014) Bastian Schaefer et al.   JOURNAL OF CHEMICAL PHYSICS

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

(2014) Dmitrij Rappoport et al.   Journal of Chemical Theory and Computation

An automated method to find transition states using chemical dynamics simulations

(2014) Emilio Martínez-Núñez   JOURNAL OF COMPUTATIONAL CHEMISTRY

Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck–Condon Region

(2014) Satoshi Maeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Spin-forbidden reactions: computational insight into mechanisms and kinetics

(2013) Jeremy N. Harvey   Wiley Interdisciplinary Reviews-Computational Molecular Science

Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration

(2012) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

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

Geometry optimization

(2011) H. Bernhard Schlegel   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ONIOM method: its foundation and applications to metalloenzymes and photobiology

(2011) Lung Wa Chung et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors

(2010) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Isomerization of stilbene using enforced geometry optimization

(2010) Jon Baker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Cobalt-Catalyzed Hydroformylation of Alkenes: Generation and Recycling of the Carbonyl Species, and Catalytic Cycle

(2009) Frédéric Hebrard et al.   CHEMICAL REVIEWS

An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods

(2009) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO

(2009) Satoshi Maeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Automated exploration of reaction channels

(2008) K Ohno et al.   PHYSICA SCRIPTA