Intrinsic reaction coordinate: Calculation, bifurcation, and automated search
S Maeda, Y Harabuchi, Y Ono… - … Journal of Quantum …, 2015 - Wiley Online Library
The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum
chemical analysis and prediction of the mechanism of chemical reactions. The IRC gives a …
chemical analysis and prediction of the mechanism of chemical reactions. The IRC gives a …
Exploring paths of chemical transformations in molecular and periodic systems: An approach utilizing force
S Maeda, Y Harabuchi - Wiley Interdisciplinary Reviews …, 2021 - Wiley Online Library
This article provides an overview on an automated reaction path search method called
artificial force induced reaction (AFIR). The AFIR method induces various chemical …
artificial force induced reaction (AFIR). The AFIR method induces various chemical …
Sulfur-assisted large-scale synthesis of graphene microspheres for superior potassium-ion batteries
Large-scale low-cost preparation methods for high quality graphene are critical for
advancing graphene-based applications in energy storage, and beyond. Here, we present a …
advancing graphene-based applications in energy storage, and beyond. Here, we present a …
Ligand-controlled divergent dehydrogenative reactions of carboxylic acids via C–H activation
Dehydrogenative transformations of alkyl chains to alkenes through methylene carbon-
hydrogen (C–H) activation remain a substantial challenge. We report two classes of pyridine …
hydrogen (C–H) activation remain a substantial challenge. We report two classes of pyridine …
Systematic exploration of the mechanism of chemical reactions: the global reaction route map** (GRRM) strategy using the ADDF and AFIR methods
S Maeda, K Ohno, K Morokuma - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
Global reaction route map** (GRRM), a fully-automated search for all important reaction
pathways relevant to a given purpose, on the basis of quantum chemical calculations …
pathways relevant to a given purpose, on the basis of quantum chemical calculations …
A tautomeric ligand enables directed C‒H hydroxylation with molecular oxygen
Hydroxylation of aryl carbon–hydrogen bonds with transition metal catalysts has proven
challenging when oxygen is used as the oxidant. Here, we report a palladium complex …
challenging when oxygen is used as the oxidant. Here, we report a palladium complex …
Thermal decomposition of perfluorinated carboxylic acids: Kinetic model and theoretical requirements for PFAS incineration
Thermal decomposition of high-fluorine content PFAS streams for the disposal of old
generations of concentrates of firefighting foams, exhausted ion-exchanged resins and …
generations of concentrates of firefighting foams, exhausted ion-exchanged resins and …
Reaction of Hydrogen Sulfide with Disulfide and Sulfenic Acid to Form the Strongly Nucleophilic Persulfide*♦
Hydrogen sulfide (H 2 S) is increasingly recognized to modulate physiological processes in
mammals through mechanisms that are currently under scrutiny. H 2 S is not able to react …
mammals through mechanisms that are currently under scrutiny. H 2 S is not able to react …
Edge‐hydroxylated boron nitride for oxidative dehydrogenation of propane to propylene
L Shi, D Wang, W Song, D Shao, WP Zhang… - …, 2017 - Wiley Online Library
Oxidative dehydrogenation of propane to olefins is a promising alternative route to
industrialized direct dehydrogenation, but encounters the difficulty in selectivity control for …
industrialized direct dehydrogenation, but encounters the difficulty in selectivity control for …
Geometry optimization
HB Schlegel - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
Geometry optimization is an important part of most quantum chemical calculations. This
article surveys methods for optimizing equilibrium geometries, locating transition structures …
article surveys methods for optimizing equilibrium geometries, locating transition structures …