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Quantum Chemical Study on the High-Pressure Effect for [4 + 4] Retrocycloaddition of Anthracene Cyclophane Photodimer

Journal of physical chemistry. C, 2019-02, Vol.123 (7), p.4493-4501

2019

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Electronic Origin of Catalytic Nitric Oxide Reduction upon Small Rhodium and Copper Clusters

Journal of Computer Chemistry, Japan, 2019, Vol.18(1), pp.95-101

FUKUDA, Ryoichi

2019

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (22), p.4363-4371

2017

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

Journal of computational chemistry, 2014-11, Vol.35 (30), p.2163-2176

2014

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Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds

Chemical physics letters, 2020-02, Vol.741, p.137072, Article 137072

2020

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Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method

The Journal of chemical physics, 2008-03, Vol.128 (9), p.094105-094105

2008

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ESIPT emission behavior of methoxy-substituted 2-hydroxyphenylbenzimidazole isomers

New journal of chemistry, 2018, Vol.42 (8), p.5923-5928

2018

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Structures of Bimetallic Copper–Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation

Journal of physical chemistry. C, 2017-01, Vol.121 (1), p.300-307

2017

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

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (4), p.17426-17434

2013

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Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: theory of the solvent effect on the electronic excitation of molecules in solution

The Journal of chemical physics, 2010-07, Vol.133 (2), p.024104-024104

2010

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

The Journal of chemical physics, 2013-10, Vol.139 (15), p.154301-154301

2013

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

The Journal of chemical physics, 2011-03, Vol.134 (10), p.104109-104109-11

2011

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

Journal of computational chemistry, 2013-11, Vol.34 (29), p.2498-2501

2013

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Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations

Theoretical chemistry accounts, 2016-04, Vol.135 (4), Article 105

2016

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

Journal of chemical theory and computation, 2013-05, Vol.9 (5), p.2368-2379

2013

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

The Journal of chemical physics, 2012-10, Vol.137 (13), p.134304-134304

2012

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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

Journal of computational chemistry, 2017-05, Vol.38 (14), p.1084-1092

2017

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

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3969-3979

2014

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Photoisomerization and Proton-Coupled Electron Transfer (PCET) Promoted Water Oxidation by Mononuclear Cyclometalated Ruthenium Catalysts

Inorganic chemistry, 2012-05, Vol.51 (9), p.5386-5392

2012

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

ACS omega, 2019-02, Vol.4 (2), p.2596-2609

2019

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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

The Journal of chemical physics, 2014-10, Vol.141 (15), p.154104-154104

2014

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

The Journal of chemical physics, 2013-08, Vol.139 (7), p.074303-074303

2013

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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

Journal of the American Chemical Society, 2015-07, Vol.137 (26), p.8593-8602

2015

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Excited states and electronic spectra of extended tetraazaporphyrins

The Journal of chemical physics, 2010-10, Vol.133 (14), p.144316-144316-16

2010

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

The Journal of chemical physics, 2012-03, Vol.136 (11), p.114304-114304-15

2012

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Quantum Chemical Study on the High-Pressure Effect for [4 + 4] Retrocycloaddition of Anthracene Cyclophane Photodimer

Electronic Origin of Catalytic Nitric Oxide Reduction upon Small Rhodium and Copper Clusters

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

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

Pseudo-Jahn-Teller effect on the lowest triplet state of para-benzoquinone involving inequivalent carbonyl bonds

Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method

ESIPT emission behavior of methoxy-substituted 2-hydroxyphenylbenzimidazole isomers

Structures of Bimetallic Copper–Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation

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

Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: theory of the solvent effect on the electronic excitation of molecules in solution

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

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

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

Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations

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

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

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

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

Photoisomerization and Proton-Coupled Electron Transfer (PCET) Promoted Water Oxidation by Mononuclear Cyclometalated Ruthenium Catalysts

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

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

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

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

Excited states and electronic spectra of extended tetraazaporphyrins

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

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