about
Conversion pathways between a fullerene and a ring among C(20) clusters by a sphere contracting walk method: Remarkable difference in local potential energy landscapes around the fullerene and the ring.Contrasting ring-opening propensities in UV-excited α-pyrone and coumarin.Exploring the Mechanism of Ultrafast Intersystem Crossing in Rhenium(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics.Development of azo-based fluorescent probes to detect different levels of hypoxia.Mechanisms for the breakdown of halomethanes through reactions with ground-state cyano radicals.Fragmentation network of doubly charged methionine: Interpretation using graph theory.Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3.Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method.Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces.Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method-Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction.Global investigation of potential energy surfaces for the pyrolysis of C(1)-C(3) hydrocarbons: toward the development of detailed kinetic models from first principles.Exploring the full catalytic cycle of rhodium(i)-BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation.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.Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods.CASPT2 study of photodissociation pathways of ketene.Lowest transition state for the chirality-determining step in Ru((R)-BINAP)-catalyzed asymmetric hydrogenation of methyl-3-oxobutanoate.Excess charge driven dissociative hydrogen adsorption on Ti2O4.Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method.Reaction mechanism of the anomalous formal nucleophilic borylation of organic halides with silylborane: combined theoretical and experimental studies.Implementation and performance of the artificial force induced reaction method in the GRRM17 program.Exploration of minimum energy conical intersection structures of small polycyclic aromatic hydrocarbons: toward an understanding of the size dependence of fluorescence quantum yields.An autocatalytic cycle in autoxidation of triethylborane.Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline.Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems.Artificial Force Induced Reaction Method for Systematic Determination of Complex Reaction Mechanisms.Multistep Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens.Theoretical insight into the wavelength-dependent photodissociation mechanism of nitric acid.Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decomposition.From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry.Deciphering Time Scale Hierarchy in Reaction Networks.Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement.Computational Catalysis Using the Artificial Force Induced Reaction Method.Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method with the SF-TDDFT Method.Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited-State Roaming.Systematic exploration of minimum energy conical intersection structures near the Franck-Condon region.Complete active space second order perturbation theory (CASPT2) study of N(²D) + H₂O reaction paths on D₁ and D₀ potential energy surfaces: direct and roaming pathways.Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths.Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces.Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies.Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration.
P50
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P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Satoshi Maeda
@ast
Satoshi Maeda
@en
Satoshi Maeda
@es
Satoshi Maeda
@nl
Satoshi Maeda
@sl
type
label
Satoshi Maeda
@ast
Satoshi Maeda
@en
Satoshi Maeda
@es
Satoshi Maeda
@nl
Satoshi Maeda
@sl
prefLabel
Satoshi Maeda
@ast
Satoshi Maeda
@en
Satoshi Maeda
@es
Satoshi Maeda
@nl
Satoshi Maeda
@sl
P1053
H-3613-2014
P106
P31
P3829
P496
0000-0001-8822-1147