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List of works by Masahiro Ehara

(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism.

scientific article

A Preferential Photoreaction in a Porous Crystal, Metal-Macrocycle Framework (MMF): Pd-Mediated Olefin Migration over [2+2] Cycloaddition

scientific article published on 26 November 2018

A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M=Pd, Fe, Co, and Ni).

scientific article published on 16 March 2017

Aerobic Oxidation of Methanol to Formic Acid on Au8–: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations

scientific article published in October 2013

Aerobic oxidation of methanol to formic acid on Au20-: a theoretical study on the reaction mechanism

scientific article published on 27 January 2012

An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster-configuration interaction method: the accuracy of excitation energies and intuitive charge-transfer indices

scientific article published in October 2014

Auger decay of molecular double core-hole and its satellite states: comparison of experiment and calculation

scientific article published on 01 December 2012

Auger decay of molecular double core-hole state

scientific article published on 01 October 2011

Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI.

scientific article published in September 2014

C1s and O1s photoelectron satellite spectra of CO with symmetry-dependent vibrational excitations.

scientific article published in September 2006

C4Cl: bent or linear?

scientific article published in November 2006

Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism

scientific article published on 04 February 2019

Changes in the Electronic States of Low-Temperature Solid n-Tetradecane: Decrease in the HOMO-LUMO Gap

scientific article published on 21 February 2017

Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

scientific article published on 26 August 2013

Cluster-Geometry-Associated Metal–Metal Bonding in Trimetallic Carbide Clusterfullerenes

scientific article published in 2022

Combination of a Voronoi-Type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications

scientific article published on 10 March 2020

Communication: Coupled-cluster interpretation of the photoelectron spectrum of Au₃⁻.

scientific article published in September 2014

Comparative study of C^N and N^C type cyclometalated ruthenium complexes with a NAD+/NADH function

scientific article published on 24 July 2012

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.

scientific article published in May 2017

Complex absorbing potentials with Voronoi isosurfaces wrapping perfectly around molecules

scientific article published on 02 September 2015

Computational Studies on Reaction Mechanism and Origins of Selectivities in Nickel-Catalyzed (2 + 2 + 2) Cycloadditions and Alkenylative Cyclizations of 1,6-Ene-Allenes and Alkenes.

scientific article published on 17 January 2017

Control of near infrared photoluminescence properties of single-walled carbon nanotubes by functionalization with dendrons

scientific article published on 01 December 2018

Crystallographic Characterization of ErC@C: Cluster Stretching with Cage Elongation

scientific article published on 21 January 2020

Crystallographic characterization of Er2C2@C2(43)-C90, Er2C2@C2(40)-C90, Er2C2@C2(44)-C90, and Er2C2@C1(21)-C90: the role of cage-shape on cluster configuration

scientific article published on 12 September 2019

Crystallographic characterization of Er3N@C2n (2n = 80, 82, 84, 88): the importance of a planar Er3N cluster

scientific article published on 05 July 2019

Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70

Deep learning enabled inorganic material generator

scientific article published on 18 November 2020

Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure

scientific article published on 16 May 2017

Different photoisomerization routes found in the structural isomers of hydroxy methylcinnamate

scientific article published on 01 July 2018

Double core hole creation and subsequent Auger decay in NH3 and CH4 molecules.

scientific article published on 19 November 2010

Double-core-hole spectroscopy for chemical analysis with an intense X-ray femtosecond laser.

scientific article

Efficiency of perturbation-selection and its orbital dependence in the SAC-CI calculations for valence excitations of medium-size molecules

scientific article

Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes

scientific article published on 21 June 2016

Electronic excitation spectra of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model with perturbative approach

scientific article published on 01 February 2014

Electronic excitations of C60 fullerene calculated using the ab initio cluster expansion method

scientific article published on 01 October 2012

Electronic excitations of fluoroethylenes.

scientific article published in January 2007

Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study

scientific article published on 01 September 2003

Electronic excited states and electronic spectra of biphenyl: a study using many-body wavefunction methods and density functional theories

scientific article

Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies

scientific article published on 31 October 2018

Electronic transitions in conformationally controlled tetrasilanes with a wide range of SiSiSiSi dihedral angles

scientific article published on 14 July 2014

Electronic transitions in liquid amides studied by using attenuated total reflection far-ultraviolet spectroscopy and quantum chemical calculations

scientific article published on 01 October 2013

Elucidating electronic transitions from σ orbitals of liquid n- and branched alkanes by far-ultraviolet spectroscopy and quantum chemical calculations.

scientific article published on 20 November 2012

Enhanced oxygen reduction activity of platinum subnanocluster catalysts through charge redistribution

scientific article published on 01 October 2019

Excited states and electronic spectra of annulated dinuclear free-base phthalocyanines: a theoretical study on near-infrared-absorbing dyes

scientific article published on 01 March 2012

Excited states and electronic spectra of extended tetraazaporphyrins.

scientific article published on October 2010

Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study

scientific article published on 11 April 2013

Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster-configuration interaction method. I. HAX-type molecules

scientific article published on 01 July 2011

Experimental and theoretical study on the excited-state dynamics of ortho-, meta-, and para-methoxy methylcinnamate.

scientific article published on December 2014

Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems.

scientific article published on 31 January 2018

Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics

scientific article published on 21 January 2019

Gold/Palladium Alloy for Carbon-Halogen Bond Activation: An Unprecedented Halide Dependence.

scientific article published on 10 September 2015

Ground and excited states of singlet, cation doublet, and anion doublet states of o-benzoquinone: a theoretical study.

scientific article published on 10 March 2007

Heat-Resistant Properties in the Phosphorescence of trans-Bis[β-(iminomethyl)aryloxy]platinum(II) Complexes: Effect of Aromaticity on d-π Conjugation Platforms

scientific article published on 13 February 2019

How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study

scientific article published on 29 June 2015

In-Depth Theoretical Probe into Novel Mixed-Metal Uranium-Based Endohedral Clusterfullerenes Sc2UX@Ih(31924)-C80 (X = C, N)

scientific article published on 06 August 2019

Interatomic relaxation effects in double core ionization of chain molecules

scientific article published on 01 October 2012

Investigation of the electronic spectra and excited-state geometries of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PP) by the symmetry-adapted cluster configuration interaction (SAC-CI) method.

scientific article published on 2 June 2007

Iterative Cl general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules.

scientific article published in May 2005

Light-driven molecular switch for reconfigurable spin filters

scientific article published on 05 June 2019

Low-Lying π* Resonances of Standard and Rare DNA and RNA Bases Studied by the Projected CAP/SAC-CI Method

scientific article published on 25 February 2016

Low-temperature carbon-chlorine bond activation by bimetallic gold/palladium alloy nanoclusters: an application to Ullmann coupling

scientific article published on 06 December 2012

Mechanism of the Aerobic Homocoupling of Phenylboronic Acid on Au₂₀⁻: A DFT Study.

scientific article published on 23 June 2015

Mechanisms for Solvatochromic Shifts of Free-Base Porphine Studied with Polarizable Continuum Models and Explicit Solute-Solvent Interactions.

scientific article published on 24 December 2012

Metal-porphyrin: a potential catalyst for direct decomposition of N(2)O by theoretical reaction mechanism investigation.

scientific article published on 5 June 2014

Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method: Confined Electronic Excited States of Furan as a Test Case

scientific article published on 28 April 2015

Multistep Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens.

scientific article published on 22 September 2016

N1s and O1s double ionization of the NO and N2O molecules

scientific article published on 01 January 2014

New Insight into U@C80: Missing U@D3(31921)-C80 and Nuanced Enantiomers of U@C1(28324)-C80

scientific article published on 09 October 2019

New paint and a new engine

scientific article published on 01 January 2013

Ni-Catalyzed Dimerization and Hydroperfluoroarylation of 1,3-Dienes

scientific article published on 21 June 2018

Nickel-catalyzed coupling reaction of alkyl halides with aryl Grignard reagents in the presence of 1,3-butadiene: mechanistic studies of four-component coupling and competing cross-coupling reactions.

scientific article published on 5 January 2018

Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model

scientific article published on 01 March 2011

Nonradiative decay dynamics of methyl-4-hydroxycinnamate and its hydrated complex revealed by picosecond pump-probe spectroscopy

scientific article published on 01 July 2012

Nucleobases tagged to gold nanoclusters cause a mechanistic crossover in the oxidation of CO.

scientific article published in September 2015

Origin of Nb2 O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of a Hard Base

scientific article published on 03 September 2018

Photoisomerization and proton-coupled electron transfer (PCET) promoted water oxidation by mononuclear cyclometalated ruthenium catalysts

scientific article published on 23 April 2012

Photophysical properties and photochemistry of EE-, EZ-, and ZZ-1,4-dimethoxy-2,5-bis[2-(thien-2-yl)ethenyl] benzene in solution: theory and experiment

scientific article published on 13 January 2012

Photophysical properties and photochemistry of substituted cinnamates and cinnamic acids for UVB blocking: effect of hydroxy, nitro, and fluoro substitutions at ortho, meta, and para positions

scientific article published on 04 February 2014

Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study

scientific article published on 24 August 2018

Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3 X@C80 (X = C, N, and O)

scientific article published on 21 August 2019

Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18

scientific article published on 01 February 2020

Probing the electronic structures of Con (n = 1-5) clusters on γ-Al2O3 surfaces using first-principles calculations.

scientific article published on 17 January 2017

Projected CAP/SAC-CI method with smooth Voronoi potential for calculating resonance states

scientific article published on 21 July 2015

Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55

scientific article published on 26 March 2020

Proton-induced generation of remote N-heterocyclic carbene-Ru complexes

scientific article published on 07 November 2014

Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C96.

scientific article published on 21 September 2017

Reaction Behavior of the NO Molecule on the Surface of an Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element

scientific article published on 31 July 2019

Regioselectivity of Sc2C2@C3v(8)-C82: Role of the Sumanene-Type Hexagon in Diels-Alder Reaction.

scientific article

Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis.

scientific article published on 20 April 2017

Resonant states in cyanogen NCCN

scientific article published on 07 October 2020

Rydberg and π-π* transitions in film surfaces of various kinds of nylons studied by attenuated total reflection far-ultraviolet spectroscopy and quantum chemical calculations: peak shifts in the spectra and their relation to nylon structure and hydr

scientific article published on 26 September 2014

Short-range stabilizing potential for computing energies and lifetimes of temporary anions with extrapolation methods.

scientific article published on January 2015

Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra.

scientific article published in July 2006

Special Issue on New Challenges for Catalysis from Theory to Experiment

scientific article published on 26 August 2016

Special Issue: Next Generation Li and Na Rechargeable Batteries

scientific article published on 28 December 2018

Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN-, or NO+)

scientific article published on 18 November 2020

Substitution effect on the nonradiative decay and <i>trans</i> → <i>cis</i> photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens

scientific article published on 07 December 2020

Symmetry-dependent vibrational excitation in N 1s photoionization of N2: experiment and theory.

scientific article published in March 2006

Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion

scientific article published in November 2017

Synthesis and Optical Properties of Imidazole- and Benzimidazole-Based Fused π-Conjugated Compounds: Influence of Substituent, Counteranion, and π-Conjugated System.

scientific article published on 8 July 2015

Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water.

scientific article published on 16 February 2018

The direct observation of the doorway 1nπ* state of methylcinnamate and hydrogen-bonding effects on the photochemistry of cinnamate-based sunscreens

scientific article published on 01 September 2019

The effect of vibrational motion on the dynamics of shape resonant photoionization of BF3leading to the state of

scientific article

Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 versus Dimetallofullerene Sc2@C76.

scientific article published on 21 August 2017

Theoretical Insight into Thermodynamically Optimal U@C84: Three-Electron Transfer Rather Than Four-Electron Transfer

scientific article published on 11 August 2020

Theoretical Insights into Monometallofullerene Th@C76: Strong Covalent Interaction between Thorium and the Carbon Cage.

scientific article published on 26 February 2018

Theoretical fine spectroscopy with symmetry-adapted-cluster configuration-interaction method: outer- and inner-valence ionization spectra of furan, pyrrole, and thiophene.

scientific article published in June 2005

Theoretical molecular double-core-hole spectroscopy of nucleobases

scientific article published on 18 October 2011

Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections.

scientific article published in October 2005

Theoretical study of the electronic excitations of free-base porphyrin-Ar2 van der Waals complexes.

scientific article published in August 2013

Thermodynamic control of quantum defects on single-walled carbon nanotubes

scientific article published on 01 November 2019

Time-Dependent Density Functional Theory Investigation of Excited State Intramolecular Proton Transfer in Tris(2-hydroxyphenyl)triazasumanene

scientific article published on 06 February 2020

Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy

scientific article published on 01 February 2010

Vibrationally resolved nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule: Experiment and theory

scientific article

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