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

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

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

Contrasting ring-opening propensities in UV-excited α-pyrone and coumarin

(2016) Daniel Murdock et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies

(2015) Shin A. Moteki et al.   Chemistry-An Asian Journal

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

The Biginelli Reaction Is a Urea-Catalyzed Organocatalytic Multicomponent Reaction

(2015) Maneeporn Puripat et al.   JOURNAL OF ORGANIC CHEMISTRY

Revisiting the Passerini Reaction Mechanism: Existence of the Nitrilium, Organocatalysis of Its Formation, and Solvent Effect

(2015) Romain Ramozzi et al.   JOURNAL OF ORGANIC CHEMISTRY

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

Deciphering Time Scale Hierarchy in Reaction Networks

(2015) Yutaka Nagahata et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reactivity of Gold Clusters in the Regime of Structural Fluxionality

(2015) Min Gao et al.   Journal of Physical Chemistry C

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

The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study

(2015) W. M. C. Sameera et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields

(2015) Yu Harabuchi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review

(2015) A J Page et al.   REPORTS ON PROGRESS IN PHYSICS

How Can Fluctional Chiral Lanthanide (III) Complexes Achieve a High Stereoselectivity in Aqueous Mukaiyama-Aldol Reaction?

(2015) Miho Hatanaka et al.   ACS Catalysis

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation

(2014) Laura E. Rush et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State Cyano Radicals

(2014) Pooria Farahani et al.   CHEMPHYSCHEM

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

Application of Automated Reaction Path Search Methods to a Systematic Search of Single-Bond Activation Pathways Catalyzed by Small Metal Clusters: A Case Study on H–H Activation by Gold

(2014) Min Gao et al.   Journal of Chemical Theory and Computation

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

Asymmetric Phase-Transfer Catalysis with Homo- and Heterochiral Quaternary Ammonium Salts: A Theoretical Study

(2014) Galina P. Petrova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes

(2014) Miho Isegawa et al.   Chemical Science

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

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material

(2013) Xiao-Jie Zhang et al.   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

Role of Water in Mukaiyama–Aldol Reaction Catalyzed by Lanthanide Lewis Acid: A Computational Study

(2013) Miho Hatanaka et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

A Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene

(2012) Lluís Blancafort et al.   Journal of Chemical Theory and Computation

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

Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation

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

Finding Minimum Structures on the Seam of Crossing in Reactions of Type A + B → X: Exploration of Nonadiabatic Ignition Pathways of Unsaturated Hydrocarbons

(2011) Satoshi Maeda et al.   Journal of Physical Chemistry Letters

Experimental and theoretical investigations of isomerization reactions of ionized acetone and its dimer

(2011) Yoshiyuki Matsuda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometry optimization

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

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

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

A global picture of the S1/S0 conical intersection seam of benzene

(2010) Quansong Li et al.   CHEMICAL PHYSICS

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

Understanding Covalent Mechanochemistry

(2009) Jordi Ribas-Arino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2009) Frédéric Hebrard et al.   CHEMICAL REVIEWS

Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene

(2009) Noriyuki Minezawa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

(2009) Mitchell T. Ong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical predictions of enforced structural changes in molecules

(2009) Krzysztof Wolinski et al.   MOLECULAR PHYSICS

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE

Automated exploration of reaction channels

(2008) K Ohno et al.   PHYSICA SCRIPTA