S. Yanagisawa

发表

A long-range-corrected time-dependent density functional theory.

K. Hirao, T. Yanai, Y. Tawada, 2004, The Journal of chemical physics.

An investigation of density functionals: The first-row transition metal dimer calculations

K. Hirao, T. Tsuneda, S. Yanagisawa, 2000 .

Augmented pH-sensitivity absorbance of a ruthenium(ii) bis(bipyridine) complex with elongation of the conjugated ligands: an experimental and theoretical investigation.

K. Inagaki, S. Yanagisawa, M. Kassim, 2017, Physical chemistry chemical physics : PCCP.

Recent progress in predicting structural and electronic properties of organic solids with the van der Waals density functional

I. Hamada, S. Yanagisawa, T. Inaoka, 2015 .

Important role of molecular permanent dipoles of the Alq3/Al interface studied from first-principles

S. Yanagisawa, Y. Morikawa, 2006 .

Computational Verification of So-Called Perovskite Solar Cells as PbI64−-Aligned Solar Cells

H. Segawa, S. Yanagida, M. Yanagida, 2017 .

Theoretical Verification of Photoelectrochemical Water Oxidation Using Nanocrystalline TiO2 Electrodes

K. Yamashita, H. Segawa, S. Yanagida, 2015, Molecules.

Validity of density-functional-theory-based molecular modeling for UV/visible spectroscopy and rationale of panchromatic PbI64−(MeNH3+)4-structured molecular solar cells

H. Segawa, S. Yanagida, M. Yanagida, 2018, Japanese Journal of Applied Physics.

Phonon dispersion of the organic semiconductor rubrene

I. Hamada, S. Yanagisawa, Y. Wakabayashi, 2022, Physical Review B.

Surface Structure of Organic Semiconductor [ n]Phenacene Single Crystals.

N. Kobayashi, S. Yanagisawa, Y. Wakabayashi, 2018, Journal of the American Chemical Society.

Theoretical investigation of adsorption of organic molecules onto Fe(110) surface

K. Hirao, Y. Matsuzaki, T. Tsuneda, 2005 .

Role of molecular orbitals near the fermi level in the excitation of vibrational modes of a single molecule at a scanning tunneling microscope junction.

S. Yanagisawa, M. Kawai, M. Ohara, 2008, Physical review letters.

Internal-strain effect on the valence band of strained silicon and its correlation with the bond angles

S. Yanagisawa, T. Inaoka, Yukihiro Kadekawa, 2014 .

Density Functional Theory-Based Molecular Modeling: Verification of Decisive Roles of Van der Waals Aggregation of Triiodide Ions for Effective Electron Transfer in Wet-Type N3-Dye-Sensitized Solar Cells

S. Yanagida, S. Yanagisawa, 2020, Energies.

First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki-Miyaura Cross-Coupling in Water Solvent: Oxidative Addition Step.

K. Inagaki, S. Yanagisawa, A. Takeda, 2017, The journal of physical chemistry. B.

First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki–Miyaura Cross-Coupling in Water: Transmetalation and Reductive Elimination

K. Inagaki, S. Yanagisawa, Y. Morikawa, 2017 .

Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N,N'-chelate ligands: the origin of changes in absorption spectra upon oxidation and reduction.

K. Inagaki, S. Yanagisawa, M. Kassim, 2019, Physical chemistry chemical physics : PCCP.

Investigation of the use of density functionals in second‐ and third‐row transition metal dimer calculations

Kimihiko Hirao, Takao Tsuneda, Susumu Yanagisawa, 2001, J. Comput. Chem..

Suppressing molecular vibrations in organic semiconductors by inducing strain

Toshihiro Okamoto, Hiroyuki Matsui, Susumu Yanagisawa, 2016, Nature Communications.

State-selective dissociation of a single water molecule on an ultrathin MgO film.

S. Yanagisawa, M. Kawai, Y. Morikawa, 2010, Nature materials.

First-principles investigation on the segregation of Pd at LaFe1-xPdxO3-y surfaces

I. Hamada, K. Inagaki, S. Yanagisawa, 2013, Nanoscale Research Letters.

Search for a Self-Regenerating Perovskite Catalyst Using ab Initio Thermodynamics Calculations

I. Hamada, S. Yanagisawa, Y. Morikawa, 2013 .

First-principles theoretical study of Alq3Al interfaces: origin of the interfacial dipole.

Kyuho Lee, S. Yanagisawa, Y. Morikawa, 2008, The Journal of chemical physics.

Theoretical investigation of the electronic structure of the Alq3/Mg interface

S. Yanagisawa, Y. Morikawa, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Search for a Self-Regenerating Perovskite Catalyst with Ab Initio Thermodynamics II: Cu-Doped Layered Perovskites with K2NiF4 Structure

I. Hamada, K. Inagaki, S. Yanagisawa, 2014, Catalysis Letters.

Nanoscale First-Principles Electronic Structure Simulations of Materials Relevant to Organic Electronics

I. Hamada, S. Yanagisawa, 2020 .

INVESTIGATION OF DOMINANT ELECTRON CONFIGURATIONS IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

K. Hirao, T. Tsuneda, S. Yanagisawa, 2005 .

Scanning tunneling microscopy/spectroscopy of picene thin films formed on Ag(111).

Y. Yoshida, S. Yanagisawa, Chia‐Seng Chang, 2014, The Journal of chemical physics.

A first-principles investigation on the mechanism of nitrogen dissolution in the Na flux method

Y. Mori, S. Yanagisawa, M. Yoshimura, 2007 .

Density-functional theoretical study of fluorination effect on organic/metal interfaces

I. Hamada, S. Yanagisawa, K. Toyoda, 2011 .

Determination of geometric and electronic structures of organic crystals from first principles: Role of the molecular configuration on the electronic structure

I. Hamada, S. Yanagisawa, 2017 .

First-principles theoretical study of organic/metal interfaces: Vacuum level shifts and interface dipoles

I. Hamada, Kyuho Lee, S. Yanagisawa, 2012 .

Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: vacuum level shifts and electronic structures.

I. Hamada, Kyuho Lee, S. Yanagisawa, 2010, The Journal of chemical physics.

Theoretical Study on Electronic Structure of Bathocuproine: Renormalization of the Band Gap in the Crystalline State and the Large Exciton Binding Energy

S. Yanagisawa, Y. Morikawa, S. Hatada, 2016 .

Local electronic properties at organic-metal interfaces: thiophene derivatives on Pt(111).

Hirofumi Sato, S. Yanagisawa, T. Sugawara, 2012, Physical chemistry chemical physics : PCCP.

Molecular Orbital-Based Verification of Conductivity of Tetramethylammonium Pentaiodide and Pentaiodide-Based Electrolytes in Dye-Sensitized Solar Cells

H. Segawa, S. Yanagida, S. Yanagisawa, 2015 .

Impact of the molecular quadrupole moment on ionization energy and electron affinity of organic thin films: Experimental determination of electrostatic potential and electronic polarization energies

K. Mase, T. Koganezawa, S. Yanagisawa, 2018, Physical Review B.

Proving weak electronic interaction between molecules and substrate: a study of pentacene monolayer on graphite

S. Yanagisawa, Yuri Hasegawa, M. Meissner, 2023, 2304.14734.

First-principles study of the pentacene/Cu(1 1 1) interface: Adsorption states and vacuum level shifts

I. Hamada, Kyuho Lee, S. Yanagisawa, 2009 .

A first-principles study on nitrogen solubility in Na flux toward theoretical search for a novel flux for bulk GaN growth

Y. Mori, S. Yanagisawa, M. Yoshimura, 2007 .

Theoretical investigation of the band structure of picene single crystals within the GW approximation

S. Yanagisawa, Y. Morikawa, A. Schindlmayr, 2014 .

Determination of the ionization energy and the electron affinity of organic molecular crystals from first-principles: dependence on the molecular orientation at the surface

S. Yanagisawa, 2020, Japanese Journal of Applied Physics.

Proving weak electronic interaction between molecules and substrate: a study of pentacene monolayer on graphite

S. Yanagisawa, Yuri Hasegawa, M. Meissner, 2023, 2304.14734.

Theoretical study of vacuum level shift at the C6H6/Al(111) interface

I. Hamada, S. Yanagisawa, Y. Morikawa, 2008 .

Enhancement of the GW Space-Time Program Code for Accurate Prediction of the Electronic Properties of Organic Electronics Materials

Ryusuke Egawa, Susumu Yanagisawa, Takeshi Yamashita, 2020 .

Quantitative analysis of the electrostatic and electronic polarization energies in molecularly mixed films of organic semiconductors

S. Yanagisawa, H. Yoshida, S. Abd-rahman, 2020 .

Theoretical determination of the ionization potential and the electron affinity of organic semiconductors

S. Yanagisawa, 2017 .

First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts

I. Hamada, Kyuho Lee, S. Yanagisawa, 2009 .

Intermolecular interaction as the origin of red shifts in absorption spectra of zinc-phthalocyanine from first-principles.

S. Yanagida, Kazuhiro Manseki, K. Inagaki, 2013, The journal of physical chemistry. A.

Tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge

S. Yanagisawa, T. Inaoka, Takuro Furukawa, 2015 .

The relativistic effect on energies of light elements: a RESC-BOP study

K. Hirao, T. Tsuneda, S. Yanagisawa, 2001 .