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

Exploration of Isomers of Benzene by GRRM/SCC-DFTB

(2014) Hiroaki Tokoyama et al.   CHEMISTRY LETTERS

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

Exploring Water Catalysis in the Reaction of Thioformic Acid with Hydroxyl Radical: A Global Reaction Route Mapping Perspective

(2014) Gurpreet Kaur et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical study of OH-breaking reactions in Na(H2O)n clusters

(2013) Kenro Hashimoto et al.   CHEMICAL PHYSICS

Direct Pathway for Water–Gas Shift Reaction in Gas Phase

(2013) Yu Harabuchi et al.   CHEMISTRY LETTERS

Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method

(2013) Yu Harabuchi 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

Reactions of Neutral Platinum Clusters with N2O and CO

(2013) Hirotaka Yamamoto et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study on the Photodissociation of Methylamine Involving S1, T1, and S0 States

(2013) Hongyan Xiao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

CASPT2 Study of Photodissociation Pathways of Ketene

(2013) Hongyan Xiao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Anthryl-Substituted 3-Silylene-2-silaaziridine Obtained by Isomerization of Disilacyclopropanimine: An Exocyclic Silene Showing a Distinct Intramolecular Charge Transfer Transition

(2013) Takeaki Iwamoto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tetranuclear Zirconium and Hafnium Polyhydride Complexes Composed of the “CpMH2” Units

(2013) Shaowei Hu et al.   ORGANOMETALLICS

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

Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3

(2012) Hongyan Xiao et al.   Journal of Chemical Theory and Computation

Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces

(2012) Bina Fu et al.   Journal of Chemical Theory and Computation

Anionic Polymerization Mechanism of Acrylonitrile Trimer Anions: Key Branching Point between Cyclization and Chain Propagation

(2012) Keijiro Ohshimo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Stereodynamics of multistate roaming

(2012) Michael P. Grubb et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Ion Imaging Study of NO3Radical Photodissociation Dynamics: Characterization of Multiple Reaction Pathways

(2011) Michael P. Grubb et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S1/S0-Diradical Mechanism of Photodissociation

(2010) Rebeka Nádasdi et al.   CHEMPHYSCHEM

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

Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors

(2010) Satoshi Maeda 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

Long-Range Migration of a Water Molecule To Catalyze a Tautomerization in Photoionization of the Hydrated Formamide Cluster

(2010) Satoshi Maeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Chemistry of C3H6O Molecules: Structure and Stability, Isomerization Pathways, and Chirality Changing Mechanisms†

(2010) Munusamy Elango et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Evidence of Roaming Dynamics and Multiple Channels for Molecular Elimination in NO3 Photolysis

(2010) Michael P. Grubb et al.   Journal of Physical Chemistry Letters

A Theoretical Study on the Photodissociation of Acetone: Insight into the Slow Intersystem Crossing and Exploration of Nonadiabatic Pathways to the Ground State

(2010) Satoshi Maeda et al.   Journal of Physical Chemistry Letters

Synthesis and structure of stable base-free dialkylsilanimines

(2010) Takeaki Iwamoto et al.   NEW JOURNAL OF CHEMISTRY

Future perspectives of nonadiabatic chemical dynamics

(2010) Shinkoh Nanbu et al.   Chemical Science

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Photochemical reactions of the low-lying excited states of formaldehyde: T1/S0 intersystem crossings, characteristics of the S1 and T1 potential energy surfaces, and a global T1 potential energy surface

(2009) Peng Zhang et al.   JOURNAL OF 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

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

Systematic Search for Isomerization Pathways of Hexasilabenzene for Finding Its Kinetic Stability

(2009) Masahiro Moteki et al.   ORGANOMETALLICS

Roaming Atoms and Radicals: A New Mechanism in Molecular Dissociation

(2008) Arthur G. Suits   ACCOUNTS OF CHEMICAL RESEARCH

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

(2008) Satoshi Maeda et al.   CHEMICAL PHYSICS LETTERS

Water-catalyzed gas-phase reaction of formic acid with hydroxyl radical: A computational investigation

(2008) Yi Luo 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

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

New Algorithms for Optimizing and Linking Conical Intersection Points

(2008) Fabrizio Sicilia et al.   Journal of Chemical Theory and Computation

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

DFT Study on Isomerization and Decomposition of Cuprous Dialkyldithiophosphate and Its Reaction with Alkylperoxy Radical

(2008) Yi Luo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer:  Comparison of Different Vibrational Approaches

(2008) Henrik G. Kjaergaard 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

Automated exploration of reaction channels

(2008) K Ohno et al.   PHYSICA SCRIPTA

Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6

(2008) Kiyoshi Yagi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Decomposition of alkyl hydroperoxide by a copper(I) complex: insights from density functional theory

(2008) Yi Luo et al.   TETRAHEDRON LETTERS

Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†

(2007) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY B