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

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

Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited-State Roaming

(2012) Satoshi Maeda et al.   Journal of Physical Chemistry Letters

No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 -> NO + O2

(2012) M. P. Grubb et al.   SCIENCE

Roaming Radicals

(2011) Joel M. Bowman et al.   Annual Review of Physical Chemistry

Ab initio anharmonic calculations of vibrational frequencies of benzene by means of efficient construction of potential energy functions

(2011) Koichi Ohno et al.   CHEMICAL PHYSICS LETTERS

Searching Peptide Conformational Space

(2011) Julie Grouleff 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

QM/MM Reweighting Free Energy SCF for Geometry Optimization on Extensive Free Energy Surface of Enzymatic Reaction

(2011) Takahiro Kosugi 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

Excited-State Roaming Dynamics in Photolysis of a Nitrate Radical

(2011) Hongyan Xiao et al.   Journal of Physical Chemistry Letters

Roaming Radical Reactions

(2011) Nuradhika Herath et al.   Journal of Physical Chemistry Letters

Studying functional dynamics in bio-molecules using accelerated molecular dynamics

(2011) Phineus R. L. Markwick et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Metadynamics

(2011) Alessandro Barducci et al.   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

Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations

(2010) Shuichi Sugawara et al.   CHEMICAL PHYSICS LETTERS

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

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

Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces

(2010) Steven K. Burger et al.   Journal of Chemical Theory and Computation

A systematic study on the RuHCl–BINAP-catalyzed asymmetric hydrogenation mechanism by the global reaction route mapping method☆

(2010) Koichi Ohno et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2 × 1)

(2010) Shin-ya Ohno et al.   Journal of Physical Chemistry C

Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H2O)4 on a semiempirical potential energy surface

(2009) Toshiyuki Takayanagi et al.   CHEMICAL PHYSICS

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

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

The Protein Folding Problem

(2008) Ken A. Dill et al.   Annual Review of Biophysics

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

A new global reaction route map on the potential energy surface of H2CO with unrestricted level

(2008) Satoshi Maeda et al.   CHEMICAL PHYSICS LETTERS

Intramolecular vibrational frequencies of water clusters (H2O)n (n=2–5): Anharmonic analyses using potential functions based on the scaled hypersphere search method

(2008) Yu Watanabe et al.   JOURNAL OF CHEMICAL PHYSICS

Finding important anharmonic terms in the sixth-order potential energy function by the scaled hypersphere search method: An application to vibrational analyses of molecules and clusters

(2008) Satoshi Maeda et al.   JOURNAL OF CHEMICAL PHYSICS

Automated exploration of stable isomers of H+(H2O)n(n= 5-7) viaab initiocalculations: An application of the anharmonic downward distortion following algorithm

(2008) Yi Luo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Microsolvation of Hydrogen Sulfide:  Exploration of H2S·(H2O)nand SH-·H3O+·(H2O)n-1(n= 5−7) Cluster Structures on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method

(2008) Satoshi Maeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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