For citations, see
原著論文、プロシーディングス、総説論文 (査読有り)
Y. Hasegawa, T. Yamaguchi, M. Meissner, T. Ueba, F. Bossolotti, S. Ideta, K. Tanaka, S. Yanagisawa, and S. Kera, "Proving weak electronic interaction between molecules and substrate: a study of pentacene monolayer on graphite", arXiv preprint arXiv:2304.14734 (2023).
K. Takada, K. Yoshimi, S. Tsutsui, K. Kimura, K. Hayashi, I. Hamada, S. Yanagisawa, N. Kasuya, S. Watanabe, J. Takeya, and Y. Wakabayashi, "Phonon dispersion of the organic semiconductor rubrene", Physical Review B 105, 205205 (2022). [Editors' Suggestion]
Y. Uemura, S. A. Abd-Rahman, S. Yanagisawa, and H. Yoshida, "Quantitative analysis of the electrostatic and electronic polarization energies in the molecularly mixed film of organic semiconductors", Physical Review B 102, 125302 (2020).
S. Yanagisawa and S. Yanagida, "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", Energies 13, 3027 (2020).
S. Yanagida, S. Yanagisawa, and N. Murakami, "Quantum chemistry molecular modelling for mitochondria targeted chemotherapy verification of oxidative stress on mitochondria and anticancer medicines", Integr. Mol. Med. 7, 1-7 (2020).
S. Yanagisawa, "Determination of the ionization energy and the electron affinity of organic molecular crystals from first-principles: dependence on the molecular orientation at the surface", Jpn. J. Appl. Phys. 59, 031002 (2020).
S. Yanagisawa, T. Yamashita, and R. Egawa, "Enhancement of the GW space-time program code for accurate prediction of the electronic properties of organic electronics materials", Sustained Simulation Performance 2018 and 2019" (Springer 2020).
S.-S. Tan, S. Yanagisawa, K. Inagaki, M. B. Kassim, and Y. Morikawa, "Experimental and Computational Studies on Ruthenium(II) Bis-diimine Complexes of N,N'-Chelate Ligand: The Origin of Changes in Absorption Spectra upon Oxidation and Reduction", Physical Chemistry Chemical Physics 21, 7973 (2019).
S. Yanagida, S. Yanagisawa, M. Yanagida, and H. Segawa, "Validity of density functional theory-based molecular modeling for UV/visible spectroscopy and the rationale of panchromatic PbI64-(MeNH3+)4-structured molecular solar cells", Japanese Journal of Applied Physics 57, 121602 (2018).
Y. Wakabayashi, M. Nakamura, K. Sasaki, T. Maeda, Y. Kishi, H. Ishii, N. Kobayashi, S. Yanagisawa, Y. Shimo, and Y. Kubozono, "Surface structure of organic semiconductor [n]phenacene single crystals", Journal of the American Chemical Society 140, 14046 (2018).
K. Yamada, S. Yanagisawa, T. Koganezawa, K. Mase, N. Sato, and H. Yoshida, "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", Physical Review B 97, 245206 (2018)
T. Shirasawa, S. Yanagisawa, S. Hatada, W. Voegeli, Y. Morikawa, and T. Takahashi, "A New Pentacene Polymorph Induced by Interaction with a Bi(0001) Substrate", Journal of Physical Chemistry C 122, 6240 (2018).
S. Yanagida, S. Yanagisawa, K. Yamashita, R. Jono, and H. Segawa, "Molecular-orbital-based verification of water photo-splitting on Pt-loaded TiO2: Effective formation of HOOH and reduced platinum cluster as precursors of O2 and H2", ECS Transactions 80, 1091 (2017).
S. Yanagisawa, "Theoretical determination of the ionization potential and the electron affinity of organic semiconductors", AIP Conference Proceedings 1906, 030014 (2017).
S.-S. Tan, S. Yanagisawa, K. Inagaki, Y. Morikawa, and M. B. Kassim, "Augmented pH-sensitivity Absorbance of Ruthenium(II) Bis(bipyridine) Complex with Elongation of the Conjugated Ligands: An Experimental and Theoretical Investigations", Physical Chemistry Chemical Physics 19, 25734 (2017).
T. Hirakawa, Y. Uramoto, S. Yanagisawa, T. Ikeda, K. Inagaki, and Y. Morikawa, "First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki--Miyaura Cross-Coupling in Water: Transmetalation and Reductive Elimination", Journal of Physical chemistry C 121, 19904 (2017).
S. Yanagida, S. Yanagisawa, M. Yanagida and H. Segawa, "Computational Verification of So-called Perovskite Solar Cells as PbI64--aligned Solar Cells", Journal of The Electrochemical Society 164, E3598 (2017).
S. Yanagisawa and I. Hamada, "Determination of geometric and electronic structures of organic crystals from first principles: Role of the molecular configuration on the electronic structure", Journal of Applied Physics 121, 045501 (2017).
T. Hirakawa, Y. Uramoto, D. Mimura, A. Takeda, S. Yanagisawa, T. Ikeda, K. Inagaki, and Y. Morikawa, "First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki-Miyaura Cross Coupling in Water Solvent: Oxidative Addition Step", Journal of Physical Chemistry B 121, 164 (2017).
T. Kubo, R. Hausermann, J. Tsurumi, J. Soeda, Y. Okada, Y. Yamashita, N. Akamatsu, A. Shishido, C. Mitsui, T. Okamoto, S. Yanagisawa, H. Matsui, and J. Takeya, "Suppressing molecular vibrations in organic semiconductors by inducing strain", Nature Communications 7, 11156 (2016).
K. Yonezawa, Y. Suda, S. Yanagisawa, T. Hosokai, K. Kato, T. Yamaguchi, H. Yoshida, N. Ueno, and S. Kera, "Charge transfer states appear in the pi-conjugated pure hydrocarbon molecule on Cu(111)", Applied Physics Express 9, 045201 (2016).
S. Yanagisawa, S. Hatada, and Y. Morikawa, "Theoretical study on electronic structure of bathocuproine: Renormalization of the band gap in the crystalline state and the large exciton binding energy", Journal of the Chinese Chemical Society 63, 513 (2016).
T. Inaoka, T. Furukawa, R. Toma, and S. Yanagisawa, "Tensile-strain effect of inducing the indirect-to-direct band-gap transition and reducing the band-gap energy of Ge",Journal of Applied Physics 118, 105704 (2015).
S. Yanagida, S. Yanagisawa, and H. Segawa, "Molecular Orbital-based Verification of Conductivity of Tetramethylammonium Pentaiodide and Pentaiodide-based Electrolytes in Dye-sensitized Solar Cells", Journal of The Electrochemical Society 162, E263 (2015).
S. Yanagida, S. Yanagisawa, K. Yamashita, R. Jono, H. Segawa, "Theoretical Verification of Photoelectrochemical Water Oxidation using Nanocrystalline TiO2 Electrodes", Molecules 20, 9732 (2015).
S. Yanagisawa, K. Okuma, T. Inaoka, and I. Hamada, "Recent progress in predicting structual and electronic properties of organic solids with the van der Waals density functional", Journal of Electron Spectroscopy and Related Phenomena 204, 159 (2015).
S. Yanagisawa, K. Yamauchi, T. Inaoka, T. Oguchi, and I. Hamada, "Origin of the band dispersion in a metal phthalocyanine crystal", Physical Review B 90, 245141 (2014).
Y. Yoshida, H.-H. Yang, H.-S. Huang, S.-Y. Guan, S. Yanagisawa, T. Yokosuka, M.-T. Lin, W.-B. Su, C.-S. Chang, G. Hoffmann, and Y. Hasegawa, "Scanning tunneling microscopy/spectroscopy of picene thin films formed on Ag(111)", Journal of Chemical Physics 141, 114701 (2014).
S. Yanagisawa, Y. Morikawa and A. Schindlmayr, "Theoretical investigation of the band dispersion of picene single crystals within the GW approximation", Japanese Journal of Applied Physics 53, 05FY02 (2014).
S. Yanagisawa, A. Takeda, K. Inagaki, I. Hamada and Y. Morikawa, "Search for a self-regenerating perovskite catalyst with ab initio thermodynamics II: Cu-doped layered perovskites with K2NiF4 structure", Catalysis Letters 144, 736 (2014).
T. Inaoka, S. Yanagisawa and Y. Kadekawa, "Internal-strain effect on the valence band of strained silicon and its correlation with the bond angles", Journal of Applied Physics 115, 063702 (2014).
S. Yanagisawa, T. Yasuda, K. Inagaki, Y. Morikawa, K. Manseki and S. Yanagida, "Intermolecular interaction as origin of red shifts in absorption spectra of Zinc-Phthalocyanine from first-principles", Journal of Physical Chemistry A 117, 11246 (2013).
S. Yanagisawa, Y. Morikawa and A. Schindlmayr, "HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation", Physical Review B 88, 115438 (2013).
T. Inaoka, Y. Kinjyo, S. Yanagisawa and K. Tomori, "Anisotropy of the silicon valence band induced by strain with various orientations", Journal of Applied Physics 113, 183718 (2013).
Z.-X. Tian, A. Uozumi, I. Hamada, S. Yanagisawa, H. Kizaki, K. Inagaki and Y. Morikawa, "First-principles investigation on the segregation of Pd at LaFe1-xPdxO3-y surfaces", Nanoscale Research Letters 8, 203 (2013).
S. Yanagisawa, A. Uozumi, I. Hamada and Y. Morikawa, "Search for a Self-Regenerating Perovskite Catalyst Using ab Initio Thermodynamics Calculations", Journal of Physical Chemistry C 117, 1278 (2013).
H. Sato, S. Ushiyama, M. Sogo, M. Aoki, K. Shudo, T. Sugawara, S. Yanagisawa, Y. Morikawa and S. Masuda, "Local electronic properties at organic–metal interfaces: thiophene derivatives on Pt(111)", Physical Chemistry Chemical Physics 14, 15412 (2012).
Y. Morikawa, K. Toyoda, I. Hamada, S. Yanagisawa and K. Lee, "First-principles Theoretical Study of Organic/Metal Interfaces: Vacuum Level Shifts and Interface Dipoles", Current Applied Physics 12, S2 (2012).
I. Hamada and S. Yanagisawa, "Pseudopotential approximation in van der Waals density functional calculations", Physical Review B 84, 153104 (2011).
S. Yanagisawa, I. Hamada, K. Lee, D. C. Langreth and Y. Morikawa, "Adsorption of Alq3 on Mg(001) surface: Role of chemical bonding, molecular distortion, and van der Waals interaction", Physical Review B 83, 235412 (2011).
K. Toyoda, I. Hamada, K. Lee, S. Yanagisawa and Y. Morikawa, "Density Functional Theoretical Study of Perfluoropentacene/Noble Metal Interfaces with van der Waals Corrections: Adsorption States and Vacuum Level Shifts", Journal of Physical Chemistry C 115, 5767 (2011).
K. Toyoda, I. Hamada, S. Yanagisawa and Y. Morikawa, "Adsorption of Benzene on Noble Metal Surfaces Studied by Density Functional Theory with Van der Waals Correction", Journal of Nanoscience and Nanotechnology 11, 2836 (2011).
K. Toyoda, I. Hamada, S. Yanagisawa and Y. Morikawa, "Density-functional theoretical study of fluorination effect on organic/metal interfaces", Organic Electronics 12, 295 (2011).
H.-J. Shin, J. Jung, K. Motobayashi, S. Yanagisawa, Y. Morikawa, Y. Kim and M. Kawai, "State-selective dissociation of a single water molecule on an ultrathin MgO film", Nature Materials 9, 442 (2010).
K. Toyoda, I. Hamada, K. Lee, S. Yanagisawa and Y. Morikawa, "Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: Vacuum level shifts and electronic structures", Journal of Chemical Physics 132, 134703 (2010).
M. Sogo, Y. Sakamoto, M. Aoki, S. Masuda, S. Yanagisawa and Y. Morikawa, "C60 adsorbed on platinum surface: A good mediator of metal wave function", Journal of Physical Chemistry C 114, 3504 (2010).
K. Toyoda, I. Hamada, S. Yanagisawa and Y. Morikawa, "Origin of Surface-Band Dispersion at the Pentacene/Cu Interface", Applied Physics Express 3, 025701 (2010).
S. Yanagisawa, "Organic/metal interfaces: from elementary electronic structure to organic electronic devices", Journal of Computational and Theoretical Nanoscience 6, 2499 (2009).
K. Toyoda, Y. Nakano, I. Hamada, K. Lee, S. Yanagisawa and Y. Morikawa, "First-principles study of the pentacene/Cu(111) interface: Adsorption states and vacuum level shifts", Journal of Electron Spectroscopy and Related Phenomena 174, 78 (2009).
K. Toyoda, Y. Nakano, I. Hamada, K. Lee, S. Yanagisawa and Y. Morikawa, "First-Principles Study of Benzene on Noble Metal Surfaces: Adsorption States and Vacuum Level Shifts", Surface Science 603, 2912 (2009).
S. Yanagisawa and Y. Morikawa, "Theoretical investigation on the electronic structure of the Alq3/Mg interface", Journal of Physics: Condensed Matter 21, 064247 (2009).
Y. Nakano, S. Yanagisawa, I. Hamada and Y. Morikawa, "Theoretical study of vacuum level shift at the C6H6/Al(111) interface", Surface and Interface Analysis 40, 1059 (2008).
S. Yanagisawa, K. Lee and Y. Morikawa, "First-principles theoretical study of Alq3/Al interfaces: Origin of the interfacial dipole", Journal of Chemical Physics 128, 244704 (2008).
M. Ohara, Y. Kim, S. Yanagisawa, Y. Morikawa and M. Kawai, "Role of molecular orbitals near the Fermi level in the excitation of vibrational modes of a single molecule at a scanning tunneling microscope junction", Physical Review Letters 100, 136104 (2008).
M. Kawahara, F. Kawamura, M. Yoshimura, Y. Mori, T. Sasaki, S. Yanagisawaand Y. Morikawa, "A first-principles study on nitrogen solubility in Na flux toward theoretical search for a novel flux for bulk GaN growth", Journal of Crystal Growth 303, 34 (2007).
K. Takeuchi, S. Yanagisawa and Y. Morikawa, "First-principles molecular dynamics study of Al/Alq3 interfaces", Science and Technology of Advanced Materials 112, 191 (2007).
M. Kawahara, F. Kawamura, M. Yoshimura, Y. Mori, T. Sasaki, S. Yanagisawaand Y. Morikawa "A first-principles investigation on the mechanism of nitrogen dissolution in the Na flux method", Journal of Applied Physics 101, 066106 (2007).
S. Yanagisawa and Y. Morikawa, "Theoretical investigation on the electronic structure of the tris-(8-hydroxyquinolinato) aluminum/aluminum interface", Japanese Journal of Applied Physics 45, 413 (2006).
S. Yanagisawa and Y. Morikawa, "Important role of molecular permanent dipoles of the Alq3/Al interface studied from first-principles", Chemical Physics Letters 420, 523 (2006).
S. Yanagisawa, T. Tsuneda, K. Hirao and Y. Matsuzaki, "Theoretical investigation of adsorption of organic molecules onto Fe(110) surface", Journal of Molecular Structure: THEOCHEM 716, 45 (2005).
S. Yanagisawa, T. Tsuneda and K. Hirao, "Investigation of dominant electron configurations in time-dependent density functional theory", Journal of Theoretical and Computational Chemistry 4, 265 (2005) (APCTCC special issue).
S. Yanagisawa and Y. Morikawa, "Theoretical Investigation on the Electronic Structure of the Alq3/Al Interface", Proc. Int. Symp. Super-Functionality Organic Devices IPAP Conf. Series 6, 11 (2005).
Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai and K. Hirao, "A long-range-corrected time-dependent density functional theory", Journal of Chemical Physics 115, 8425 (2004).
S. Yanagisawa, T. Tsuneda and K. Hirao, "Investigation of the use of density functionals in second- and third-row transition metal dimer calculations", Journal of Computational Chemistry 22, 1995 (2001).
S. Yanagisawa, T. Nakajima, T. Tsuneda and K. Hirao, "The relativistic effect on energies of light elements: a RESC-BOP study", Journal of Molecular Structure: THEOCHEM 537, 63 (2001).
S. Yanagisawa, T. Tsuneda and K. Hirao, "An investigation of density functionals: The first-row transition metal dimer calculations", Journal of Chemical Physics 112, 545 (2000).
Book Chapters
邦文解説記事 (査読有り)
「有機/金属界面の電子状態の第一原理計算による研究」，表面科学 32(1)，p. 9-14， 2011.
“First-principles calculation III --Nanodynamics of interfaces and defects--“, OYO BUTURI 75, 1493-1497 (2006).
著書
「第一原理計算～構造最適化に向けた 材料・デバイス別 事例集～」,「第3章 第5節 有機ELの第一原理計算および構造最適化, 第6節 有機TFTの第一原理計算および構造最適化」p. 299-318, 情報機構 2012年.
その他
「有機-金属界面での電子準位接続の精密決定に向けた GW space-time コードの高速化」，東北大学サイバーサイエンスセンター，大規模科学計算システム広報（SENAC），Vol. 50，Ｎo. ３（2017-7）2017年.