D. Yokogawa

发表

Förster Resonance Energy Transfer between Fluorescent Proteins: Efficient Transition Charge-Based Study

S. Irle, Hirotaka Kitoh-Nishioka, D. Yokogawa, 2017 .

An analysis of 3D solvation structure in biomolecules: application to coiled coil serine and bacteriorhodopsin.

Shigeyoshi Sakaki, Hirofumi Sato, Daisuke Yokogawa, 2010, The journal of physical chemistry. B.

A Benzophosphole P-Oxide with an Electron-Donating Group at 3-Position: Enhanced Fluorescence in Polar Solvents

S. Irle, D. Yokogawa, S. Yamaguchi, 2015 .

Linear response approximation to reference interaction site model self-consistent field explicitly including spatial electron density distribution. Free energy.

D. Yokogawa, 2013, The Journal of chemical physics.

The development of a revised version of multi-center molecular Ornstein–Zernike equation

Hirofumi Sato, D. Yokogawa, K. Kido, 2012 .

Influences of dispersion and long-range corrections on molecular structures of three types of lithium phthalocyanine dimer

D. Yokogawa, Y. Kawashima, Michinori Sumimoto, 2013 .

A strap strategy for construction of an excited-state intramolecular proton transfer (ESIPT) system with dual fluorescence.

S. Irle, Hirotaka Kitoh-Nishioka, D. Yokogawa, 2014, Angewandte Chemie.

Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2011, Dalton transactions.

Unveiling Latent Photoreactivity of Imines.

D. Yokogawa, D. Uraguchi, T. Ooi, 2019, Angewandte Chemie.

An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2006 .

A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids.

Hirofumi Sato, D. Yokogawa, K. Kido, 2012, The Journal of chemical physics.

Theoretical study on a new active species for the Pd(II)-catalyzed Mizoroki–Heck reaction

D. Yokogawa, Michinori Sumimoto, Hidetoshi Yamamoto, 2012 .

Development of the isotropic site-site potential for exchange repulsion energy and combination with the isotropic site-site potential for electrostatic part.

D. Yokogawa, 2012, The Journal of chemical physics.

New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)

D. Yokogawa, 2018, Bulletin of the Chemical Society of Japan.

Modular synthesis of α-fluorinated arylmethanes via desulfonylative cross-coupling

C. Crudden, D. Yokogawa, Masakazu Nambo, 2019, Nature Communications.

Identification of a New Interaction Mode between the Src Homology 2 Domain of C-terminal Src Kinase (Csk) and Csk-binding Protein/Phosphoprotein Associated with Glycosphingolipid Microdomains♦

T. Ikegami, A. Nakagawa, M. Okada, 2013, The Journal of Biological Chemistry.

Accurate Absorption Energy Calculations in Solution Using the Reference Interaction Site Model Self-Consistent Field Including the Constrained Spatial Electron Density Distribution

D. Yokogawa, 2021, J.

Spin-Orbit Coupling Calculation Combined with the Reference Interaction Site Model Self-Consistent Field Explicitly Including Constrained Spatial Electron Density Distribution.

D. Yokogawa, K. Suda, 2022, Journal of chemical theory and computation.

Electrostatic Potential Charge including Spatial Electron Density Distribution (SEDD): Application to Biosystems

D. Yokogawa, Arifin, 2017 .

New fitting approach of electrostatic potential for stable quantum mechanical calculations using the reference interaction site model

D. Yokogawa, 2013 .

Water-Soluble Phospholo[3,2-b]phosphole-P,P'-Dioxide-Based Fluorescent Dyes with High Photostability.

D. Yokogawa, S. Yamaguchi, A. Fukazawa, 2018, Chemistry, an Asian journal.

Unveiling Latent Photoreactivity of Imines

D. Yokogawa, D. Uraguchi, T. Ooi, 2020, Angewandte Chemie.

Controlled Assembly Synthesis of Atomically Precise Ultrastable Silver Nanoclusters with Polyoxometalates.

Hiroyasu Ito, N. Mizuno, D. Yokogawa, 2019, Journal of the American Chemical Society.

An Ultrastable, Small {Ag7 }5+ Nanocluster within a Triangular Hollow Polyoxometalate Framework.

Hiroyasu Ito, D. Yokogawa, K. Yamaguchi, 2020, Angewandte Chemie.

Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution.

Hirofumi Sato, D. Yokogawa, M. Higashi, 2022, The Journal of chemical physics.

Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitors.

K. Awaga, S. Irle, H. Yoshikawa, 2014, Journal of the American Chemical Society.

Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction.

S. Irle, H. Kondo, D. Yokogawa, 2017, The Journal of organic chemistry.

Synthesis of quaternary centres by single electron reduction and alkylation of alkylsulfones†‡

C. Crudden, D. Yokogawa, Masakazu Nambo, 2021, Chemical science.

Solvation effects in oxidative addition reaction of Methyliodide to Pt(II) complex: A theoretical study with RISM–SCF method

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2008 .

Theoretical Study on Nonradiative Decay of Dimethylaminobenzonitrile through Triplet State in Gas-Phase, Nonpolar, and Polar Solutions.

D. Yokogawa, K. Suda, 2017, The journal of physical chemistry. B.

Understanding Structural Changes through Excited-State Intramolecular Proton Transfer in 4'-N,N-Diethylamino-3-hydroxyflavone (DEAHF) in Solution Based on Quantum Chemical Calculations.

D. Yokogawa, Y. Kimura, Arifin, 2019, The journal of physical chemistry. B.

Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold

S. Irle, Hirotaka Kitoh-Nishioka, D. Yokogawa, 2018, Chemical science.

Electrostatic Potential Fitting Method Using Constrained Spatial Electron Density Expanded with Preorthogonal Natural Atomic Orbitals.

D. Yokogawa, K. Suda, 2020, The journal of physical chemistry. A.

Glucose transformation to 5‐hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study

Arifin, Vudhichai Parasuk, Stephan Irle, 2016, J. Comput. Chem..

Theoretical study of cellobiose hydrolysis to glucose in ionic liquids

Stephan Irle, Daisuke Yokogawa, S. Irle, 2014 .

Carbon dioxide capture at the molecular level.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009, Physical chemistry chemical physics : PCCP.

New generation of the reference interaction site model self-consistent field method: introduction of spatial electron density distribution to the solvation theory.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2007, The Journal of chemical physics.

A Macrocyclic Fluorophore Dimer with Flexible Linkers: Bright Excimer Emission with a Long Fluorescence Lifetime.

K. Welke, S. Irle, T. Higashiyama, 2016, Angewandte Chemie.

Improved RISM-CASSCF Optimization via State-Average Treatment and Damping for Characterizing Excited Molecule in Solution with Multireference Perturbation Theory.

R. Shimizu, T. Yanai, D. Yokogawa, 2020, Journal of chemical theory and computation.

Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging Probes.

R. Shimizu, T. Yanai, D. Yokogawa, 2018, Journal of chemical theory and computation.

Csk-binding Protein / Phosphoprotein C-terminal Src Kinase ( Csk ) and between the Src Homology 2 Domain of Identification of a New Interaction Mode Protein Structure and Folding :

T. Ikegami, A. Nakagawa, M. Okada, 2013 .

Solvation effect on the interaction between sodium and chloride ions in aqueous solution: An analysis based on the new resonance theory

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2007 .

Multireference Perturbation Theory Combined with PCM and RISM Solvation Models: A Benchmark Study for Chemical Energetics.

D. Yokogawa, Masaaki Saitow, R. Shimizu, 2021, The journal of physical chemistry. A.

Electronic structure and solvation structure of [Ru(CN)6]4- /3- in aqueous solution : A RISM-SCF study

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2007 .

Isotropic Site-Site Dispersion Potential Determined from Localized Frequency-Dependent Density Susceptibility

D. Yokogawa, 2019, Bulletin of the Chemical Society of Japan.

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD).

D. Yokogawa, 2016, The Journal of chemical physics.

Exchange repulsive potential adaptable for electronic structure changes during chemical reactions.

D. Yokogawa, 2015, The Journal of chemical physics.

Analytical energy gradient for the second-order Møller-Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution.

D. Yokogawa, Naoki Negishi, 2021, The Journal of chemical physics.

Understanding of the Off-On Response Mechanism in Caged Fluorophores Based on Quantum and Statistical Mechanics.

S. Irle, D. Yokogawa, K. Usui, 2016, The journal of physical chemistry. B.

Chemical potentials of electric double layers at metal-electrolyte interfaces: dependence on electrolyte concentration and electrode materials, and application to field-effect transistors.

K. Awaga, D. Yokogawa, M. Matsushita, 2020, Physical chemistry chemical physics : PCCP.

A robust approach to calculate entropy change based on density functional theory in the energy representation.

T. Ikegami, D. Yokogawa, 2009, The Journal of chemical physics.

Variable control of the electronic states of a silver nanocluster via protonation/deprotonation of polyoxometalate ligands

D. Yokogawa, K. Yamaguchi, S. Yamazoe, 2022, Chemical science.

Basicity of isostructural porous ionic crystals composed of Nb/Ta-substituted Keggin-type polyoxotungstates.

D. Yokogawa, S. Uchida, Naoki Ogiwara, 2022, Dalton Transactions.

A Molecular Hybrid of an Atomically Precise Silver Nanocluster and Polyoxometalates for H2 Cleavage into Protons and Electrons.

D. Yokogawa, K. Yamaguchi, S. Yamazoe, 2021, Angewandte Chemie.

Theoretical Understanding of the Nonlinear Raman Shift of C≡N Stretching Vibration of p-Aminobenzonitrile in Supercritical Water.

D. Yokogawa, K. Suda, 2023, The journal of physical chemistry. B.

Analytical second derivatives of the free energy in solution by the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution

D. Yokogawa, K. Suda, 2021, Journal of Chemical Physics.

Aqueous solvation of p-aminobenzonitrile in the excited states: a molecular level theory on density dependence.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2010, Journal of Physical Chemistry B.

A theoretical analysis of a Diels-Alder reaction in ionic liquids.

Shigeyoshi Sakaki, Hirofumi Sato, Daisuke Yokogawa, 2009, The journal of physical chemistry. B.

Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009, The Journal of chemical physics.

The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009 .

Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution.

Hirofumi Sato, D. Yokogawa, T. Yamazaki, 2020, The Journal of chemical physics.

A systematic understanding of orbital energy shift in polar solvent.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009, The Journal of chemical physics.

σ-Bond Hydroboration of Cyclopropanes.

H. Kondo, D. Yokogawa, Junichiro Yamaguchi, 2020, Journal of the American Chemical Society.

Surface-exposed silver nanoclusters inside molecular metal oxide cavities

D. Yokogawa, K. Yamaguchi, S. Yamazoe, 2023, Nature Chemistry.

The barrier origin on the reaction of CO2 + OH− in aqueous solution

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2007 .

Alkyltriflones in the Ramberg-Bäcklund Reaction: An Efficient and Modular Synthesis of gem-Difluoroalkenes.

C. Crudden, D. Yokogawa, Masakazu Nambo, 2020, Journal of the American Chemical Society.

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

Hirofumi Sato, Kento Kasahara, Daisuke Yokogawa, 2015, The Journal of chemical physics.

Understanding the On-Off Switching Mechanism in Cationic Tetravalent Group-V-Based Fluoride Molecular Sensors Using Orbital Analysis.

S. Irle, D. Yokogawa, M. Ando, 2015, The journal of physical chemistry. A.

Theoretical study of chemical reactions in solution

D. Yokogawa, 2015 .

Development of isotropic site–site potential for exchange repulsion energy based on ab initio calculation. I. Closed shell system

D. Yokogawa, 2011 .

An integral equation theory for structural fluctuation in molecular liquid

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2010 .

Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory

Hirofumi Sato, D. Yokogawa, A. Kovalenko, 2009 .

New evaluation of reconstructed spatial distribution function from radial distribution functions.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2006, The Journal of chemical physics.

A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2005, The Journal of chemical physics.

Theoretical and experimental study on the excited states of the X-, α- and β-forms of lithium phthalocyanine.

D. Yokogawa, Y. Kawashima, Michinori Sumimoto, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Feature selection in molecular graph neural networks based on quantum chemical approaches

D. Yokogawa, K. Suda, 2023, Digital Discovery.

A strap strategy for construction of an excited-state intramolecular proton transfer (ESIPT) system with dual fluorescence.

S. Irle, Hirotaka Kitoh-Nishioka, D. Yokogawa, 2014, Angewandte Chemie.

Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitors.

K. Awaga, S. Irle, D. Yokogawa, 2014, Journal of the American Chemical Society.

Interpretable Attribution Assignment for Octanol-Water Partition Coefficient.

D. Yokogawa, K. Suda, 2023, The journal of physical chemistry. B.

Theoretical Study of Raman Intensities of p-Nitroaniline in Different Solvent Conditions by Using a Reference Interaction Site Model Self-Consistent Field Explicitly Including Constrained Spatial Electron Density Distribution.

D. Yokogawa, K. Suda, 2023, The journal of physical chemistry. B.

A highly parallelizable integral equation theory for three dimensional solvent distribution function: application to biomolecules.

S. Sakaki, Hirofumi Sato, D. Yokogawa, 2009, The Journal of chemical physics.

Theoretical investigation of the molecular structures and excitation spectra of triphenylamine and its derivatives.

D. Yokogawa, Michinori Sumimoto, Hidetoshi Yamamoto, 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids.

D. Yokogawa, Kosuke Imamura, Hirofumi Sato, 2024, The Journal of chemical physics.

Isotropic Site-Site Dispersion Potential Constructed Using Quantum Chemical Calculations and a Geminal Auxiliary Basis Set

D. Yokogawa, 2019, Bulletin of the Chemical Society of Japan.

Glucose transformation to 5‐hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study

S. Irle, D. Yokogawa, Arifin, 2016, J. Comput. Chem..