R. Fukuda

发表

Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4−nIn, CH4−nBrn, CCl4−nIn, and CBr4−nIn (n=0–4)

Hiroshi Nakatsuji, Ryoichi Fukuda, Shuhei Fukawa, 2001 .

Relativistic Effects and the Halogen Dependencies in the 13 C Chemical Shifts

H. Nakatsuji, M. Hada, Shuhei Fukawa, 2001 .

Quasirelativistic theory for the magnetic shielding constant. III. Quasirelativistic second-order Møller-Plesset perturbation theory and its application to tellurium compounds.

H. Nakatsuji, R. Fukuda, 2005, The Journal of chemical physics.

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

M. Ehara, S. Padhi, R. Fukuda, 2012, Inorganic chemistry.

Spectroscopy of sodium atom in liquid helium cluster: a symmetry adapted cluster-configuration interaction (SAC-CI) study

H. Nakatsuji, P. Mukherjee, R. Fukuda, 2007 .

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

Hiroshi Nakatsuji, Ryoichi Fukuda, H. Nakatsuji, 2008, The Journal of chemical physics.

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

Hirofumi Sato, R. Fukuda, Kaho Nakatani, 2020 .

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

R. Fukuda, Kaho Nakatani, 2019, The Journal of Physical Chemistry C.

Synthesis and Optical Properties of Fused π-Conjugated Imidazole Compounds

M. Ehara, Kaede Ito, Daisuke Takeuchi, 2017 .

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

M. Ehara, R. Fukuda, 2016, Theoretical Chemistry Accounts.

Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes.

H. Nakatsuji, M. Ehara, J. Michl, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

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.

M. Ehara, R. Cammi, R. Fukuda, 2015, Journal of chemical theory and computation.

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

M. Ehara, Kaede Ito, K. Yamauchi, 2015, The Journal of organic chemistry.

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

H. Nakatsuji, M. Ehara, J. Michl, 2014, Chemistry.

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.

M. Ehara, P. Wolschann, S. Hannongbua, 2012, The journal of physical chemistry. A.

Optical absorption and fluorescence of PRODAN in solution: Quantum chemical study based on the symmetry-adapted cluster-configuration interaction method

M. Ehara, R. Cammi, R. Fukuda, 2012 .

Symmetry and vibrationally resolved absorption spectra near the N K edges of N2O : experiment and theory

Takashi Tanaka, M. Hoshino, H. Nakatsuji, 2011 .

Theoretical spectroscopy of O 1s and N 1s excited states of N2O

M. Hoshino, H. Nakatsuji, Hiroshi Tanaka, 2011 .

Valence ionization spectra of group six metal hexacarbonyls studied by the symmetry-adapted cluster-configuration interaction method.

H. Nakatsuji, R. Fukuda, S. Hayaki, 2009, The Journal of chemical physics.

Symmetry and vibrationally resolved absorption spectra near the O K edge of N2O: Experiment and theory

M. Hoshino, H. Nakatsuji, Hiroshi Tanaka, 2007 .

Symmetry-adapted-cluster/symmetry-adapted-cluster configuration interaction methodology extended to giant molecular systems: ring molecular crystals.

Tomoo Miyahara, Hiroshi Nakatsuji, Ryoichi Fukuda, 2007, The Journal of chemical physics.

Dirac–Fock calculations of the magnetic shielding constants of protons and heavy nuclei in XH2 (X=O, S, Se, and Te): a comparison with quasi-relativistic calculations

Hiroshi Nakatsuji, Ryoichi Fukuda, Masahiko Hada, 2000 .

Relativistic configuration interaction and coupled cluster methods using four-component spinors : Magnetic shielding constants of HX and CH3X (X = F, Cl, Br, I)

H. Nakatsuji, Mitsunori Kato, M. Hada, 2005 .

Quasirelativistic theory for magnetic shielding constants. II. Gauge-including atomic orbitals and applications to molecules

H. Nakatsuji, M. Hada, R. Fukuda, 2003 .

Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4)

Hiroshi Nakatsuji, Shinji Tanaka, Shuhei Fukawa, 2001, Journal of Computational Chemistry.

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.

Masahiro Ehara, Hiroshi Nakatsuji, Ryoichi Fukuda, 2011, The Journal of chemical physics.

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.

Masahiro Ehara, Hiroshi Nakatsuji, Roberto Cammi, 2010, The Journal of chemical physics.

Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

M. Ehara, R. Fukuda, 2015 .

Excited states and electronic spectra of extended tetraazaporphyrins.

Masahiro Ehara, Hiroshi Nakatsuji, Ryoichi Fukuda, 2010, The Journal of chemical physics.

Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas-Kroll-Hess transformation for the magnetic field and its application to atomic systems

Hiroshi Nakatsuji, Ryoichi Fukuda, Masahiko Hada, 2003 .

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

S. Sakaki, M. Ehara, K. Ishimura, 2019, The journal of physical chemistry. A.

Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study.

H. Nakatsuji, M. Ehara, S. Arulmozhiraja, 2006, The Journal of chemical physics.

Command surfaces of Langmuir-Blodgett films. Photoregulations of liquid crystal alignment by molecularly tailored surface azobenzene layers

T. Seki, K. Ichimura, T. Tamaki, 1993 .

Mechanism of the aerobic oxidation of methanol to formic acid on Au8−: A DFT study

M. Ehara, H. Sakurai, R. Fukuda, 2013 .

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

M. Ehara, H. Sakurai, R. Fukuda, 2012, Physical chemistry chemical physics : PCCP.

Photomechanical Response of Azobenzene Containing Monolayers on Water Surface

T. Seki, K. Ichimura, T. Tamaki, 1996 .

Features of Photomechanical Response in Monolayers Composed of a Charged Amphiphilic Azobenzene Polymer

T. Seki, K. Ichimura, T. Tamaki, 1996 .

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

R. Fukuda, 2019, Journal of Computer Chemistry, Japan.

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

G. Frenking, Katsuaki Kobayashi, M. Ehara, 2015, Chemistry.

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

M. Ehara, S. Padhi, R. Fukuda, 2012, Inorganic chemistry.

ESIPT emission behavior of methoxy-substituted 2-hydroxyphenylbenzimidazole isomers

M. Ehara, Daisuke Takeuchi, R. Fukuda, 2018 .

Cooperative H2 Activation at Ag Cluster/θ-Al2O3(110) Dual Perimeter Sites: A Density Functional Theory Study

M. Ehara, K. Shimizu, S. Namuangruk, 2014 .

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.

S. Sakaki, M. Ehara, K. Ishimura, 2015, Journal of the American Chemical Society.

Modulated photoregulation of liquid crystal alignment by azobenzene Langmuir-Blodgett layers: reversible alignment changes of liquid crystals induced by photochromic molecular films, Part 11

T. Seki, K. Ichimura, T. Tamaki, 1992 .

Identification of hydrogen species on Pt/Al2O3 by in situ inelastic neutron scattering and their reactivity with ethylene

K. Hara, Tsunehiro Tanaka, S. Hosokawa, 2021 .

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.

M. Ehara, R. Fukuda, 2014, The Journal of chemical physics.

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

Masahiro Ehara, Roberto Cammi, Ryoichi Fukuda, 2014, The Journal of chemical physics.

Alignment photoregulation of liquid crystals on precisely area controlled azobenzene Langmuir-Blodgett monolayers

Ryoichi Fukuda, Kunihiro Ichimura, T. Seki, 1994 .

PHOTOREGULATION OF LIQUID CRYSTAL ALIGNMENT BY LANGMUIR-BLODGETT LAYERS OF AZOBENZENE POLYMERS

T. Seki, K. Ichimura, T. Tamaki, 1991 .

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

M. Ehara, R. Fukuda, 2012, The Journal of chemical physics.

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

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2018, J. Comput. Chem..

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

M. Ehara, Tao Yang, R. Cammi, 2017, The journal of physical chemistry. A.

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

Masahiro Ehara, Carlo Adamo, Denis Jacquemin, 2014, Journal of chemical theory and computation.

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

Masahiro Ehara, Carlo Adamo, Denis Jacquemin, 2013, Journal of chemical theory and computation.

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

S. Sakaki, M. Ehara, K. Ishimura, 2019, ACS omega.

Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2015 .

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

M. Ehara, Kaede Ito, T. Nakashima, 2017, The Journal of organic chemistry.

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

S. Sakaki, M. Ehara, Tsunehiro Tanaka, 2017, ChemCatChem.

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.

H. Nakatsuji, M. Ehara, K. Ohno, 2010, The Journal of chemical physics.

Roles of O-Mannosylation of Aberrant Proteins in Reduction of the Load for Endoplasmic Reticulum Chaperones in Yeast*

S. Nishikawa, T. Endo, R. Fukuda, 2004, Journal of Biological Chemistry.

An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine

Ryoichi Fukuda, Hirofumi Sato, Kaho Nakatani, 2021, J. Comput. Chem..

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

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2017, J. Comput. Chem..

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

M. Ehara, R. Fukuda, 2013, Physical chemistry chemical physics : PCCP.

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

Masahiro Ehara, Ryoichi Fukuda, M. Ehara, 2014, J. Comput. Chem..

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

Masahiro Ehara, Kazuya Ishimura, Nozomi Takagi, 2018, J. Comput. Chem..

Theoretical Study on the Excited Electronic States of Coronene and Its π-Extended Molecules Using the Symmetry-Adapted Cluster-Configuration Interaction Method

Masahiro Ehara, Ryoichi Fukuda, M. Ehara, 2013 .

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

Masahiro Ehara, Ryoichi Fukuda, Thomas Sommerfeld, 2016, J. Comput. Chem..

Vibration-induced suppression of valence-Rydberg mixing in the O 1s -> ns sigma Rydberg series in N2O

M. Hoshino, H. Nakatsuji, M. Ehara, 2008 .

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

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

Masahiro Ehara, Carlo Adamo, Ilaria Ciofini, 2013, J. Comput. Chem..

Oxidation and Storage Mechanisms for Nitrogen Oxides on Variously Terminated (001) Surfaces of SrFeO3-δ and Sr3Fe2O7-δ Perovskites.

M. Ehara, Tsunehiro Tanaka, S. Hosokawa, 2021, ACS applied materials & interfaces.

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

Masahiro Ehara, Hiroshi Nakatsuji, Roberto Cammi, 2011, The Journal of chemical physics.

D–D−π–A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation

M. Ehara, S. Jungsuttiwong, S. Namuangruk, 2012 .

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 hydrogen bondings.

Masahiro Ehara, Harumi Sato, Ryoichi Fukuda, 2014, The journal of physical chemistry. B.

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

Masahiro Ehara, Ryoichi Fukuda, Yusuke Morisawa, 2013, The Journal of chemical physics.

Anomalous low temperature specific heat of UCu4+xAl8−x

T. Nishioka, R. Fukuda, M. Kontani, 1996 .

Mechanism of NO–CO reaction over highly dispersed cuprous oxide on γ-alumina catalyst using a metal–support interfacial site in the presence of oxygen: similarities to and differences from biological systems

S. Sakaki, M. Ehara, Tsunehiro Tanaka, 2018 .

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

Masahiro Ehara, Ryoichi Fukuda, M. Ehara, 2013, Journal of chemical theory and computation.

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

Masahiro Ehara, Ryoichi Fukuda, M. Ehara, 2012, The Journal of chemical physics.

Photomechanical behaviour of monolayers of azobenzene derivatives

T. Seki, K. Ichimura, T. Tamaki, 1996 .

Photoregulation of Nematic Liquid Crystal Alignment by LB Films of Azobenzene / Polyethylenimine Derivatives

T. Seki, R. Fukuda, M. Yokoi, 1995 .

Photoregulation of liquid crystal alignment on Langmuir-Blodgett layers of polyethylenimine-based azobenzene amphiphiles

T. Seki, K. Ichimura, T. Tamaki, 1994 .

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

M. Ehara, R. Fukuda, 2013, The Journal of chemical physics.

Core–Shell versus Other Structures in Binary Cu38–nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors

Masahiro Ehara, Kazuya Ishimura, Nozomi Takagi, 2017 .

A catalyzed E/Z isomerization mechanism of stilbene using para-benzoquinone as a triplet sensitizer.

Hirofumi Sato, R. Fukuda, Kaho Nakatani, 2022, Physical chemistry chemical physics : PCCP.

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

M. Ehara, R. Fukuda, 2013, The Journal of chemical physics.

Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts

Hiroshi Nakatsuji, Jian Wan, Ryoichi Fukuda, 2001, J. Comput. Chem..

Quasi-Relativistic Study of 199 Hg Nuclear Magnetic Shielding Constants of Dimethylmercury, Disilylmercury and Digermylmercury

H. Nakatsuji, M. Hada, R. Fukuda, 2001 .