Publications
2024
(117) T. Kawauchi, B. Thomsen, T. U. Ito, W. Higemoto, A. Koda, K. M. Kojima, K. Shimomura, Y. Miyake, K, Fukutani*, M. Shiga*, in preparation (2024).
(116) Y. Kataoka*, J. Haruyama, O. Sugino, M. Shiga*, in preparation (2024).
(115) J. Tsuchiya*, M. Shiga, S. Tsuneyuki, E. C. Thompson, Phys. Rev. Res., accepted for publication (2024).
"Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study"
(114) Y. Nagai*, Y. Iwasaki*, K. Kitahara, Y. Takagiwa, K. Kimura, M. Shiga, Phys. Rev. Lett., in press (2024).
"High-temperature atomic diffusion and specific heat in quasicrystals"
(113) Y. Nakata, T. Sasaki, B. Thomsen, M. Shiga*, Chem. Phys. Lett., 845, 141285 (2024).
"Theoretical Study of Cellobiose Conversion by Supported Metal Catalysts"
(112) M. Shiga*, B. Thomsen, H. Kimizuka, Phys. Rev. B. 109, 054303 (2024) (12 pages).
"Inelastic Neutron Scattering of Hydrogen in Palladium Studied by Semiclassical Dynamics"
2023
(J-18) 志賀基之，トムセンボー，永井佑紀，"ソフトウェア紹介「PIMD」”，分子シミュレーション学会会誌アンサンブル，Vol. 25, No.4, 303-310 (2023)．
(Book) M. Shiga, in “Hydrogenomics: The Science of Fully Utilizing Hydrogen”, S. Orimo, K. Fukutani, K. Fujita (Eds.), (Kyoritsu, 2023) Chapter 2.2.3.
(111) H. Kwon, M. Shiga, H. Kimizuka, T. Oda*, Acta Mater. 247, 118739 (2023) (11 pages).
"Accurate Description of Hydrogen Diffusivity in bcc Metals Using Machine-Learning Moment Tensor Potentials and Path-Integral Methods"
2022
(110) M. Shiga, J. Comput. Chem., 43, 1864-1879 (2022).
"Path Integral Brownian Chain Molecular Dynamics: A Simple Approximation of Quantum Vibrational Dynamics"
(109) H. Kimizuka*, B. Thomsen, M. Shiga, J. Phys. Energy 4, 034334 (2022) (13 pages).
"Artificial neural network-based path integral simulations of hydrogen isotope diffusion in palladium"
(108) B. Thomsen, M. Shiga*, Phys. Chem. Chem. Phys., 24, 10851-10859 (2022).
"Structure of Liquid and Aqueous Water Isotopologues at Ambient Temperature from ab initio Path Integral Simulations"
(Book) 志賀基之，”ハイドロジェノミクス：水素を使いこなすためのサイエンス"，折茂慎一，福谷克之，藤田健一（編），共立出版，(2022).
(107) D. Akazawa, T. Sasaki, M. Nagasaka, M. Shiga*, J. Chem. Phys., 56, 044202 (2022) (7 pages).
"X-ray Absorption Spectra of Aqueous Cellobiose: Experiment and Theory"
2021
(106) B. Thomsen, M. Shiga*, J. Chem. Phys., 155, 194107 (2021) (11 pages).
"Ab Initio Study of Nuclear Quantum Effects on Sub- and Supercritical Water"
(105) A. Pal, S. Pal, S. Verma, M. Shiga*, N. N. Nair*, J. Comput. Chem., 42, 1996-2003 (2021).
"Mean Force Based Temperature Accelerated Sliced Sampling: Efficient Reconstruction of High Dimensional Free Energy Landscapes"
(104) K. Kobayashi*, Y. Nagai*, M. Itakura, M. Shiga*, J. Chem. Phys., 155, 034106 (2021) (9 pages).
"Self-learning hybrid Monte Carlo for isothermal-isobaric ensemble: Application to liquid silica"
(103) H. Kimizuka*, M. Shiga, Phys. Rev. Mater., 5, 065406 (2021) (9 pages).
"Two distinct non-Arrhenius behaviors of hydrogen diffusion in fcc aluminum, silver, and copper determined by ab initio path integral simulations"
(102) T. Kondo, T. Sasaki, M. Shiga*, J. Comput. Chem., 42, 1783-1791 (2021).
"The Mechanism of Sorbitol Dehydration in Hot Acidic Solutions"
(101) B. Thomsen, M. Shiga*, J. Chem. Phys. 154, 084117 (2021) (10 pages).
"Nuclear quantum effects on autoionization of water isotopologues studied by ab initio path integral molecular dynamics"
(100) T. Kondo, T. Sasaki, S. Ruiz Barragan, J. Ribas Arino, M. Shiga*, J. Comput. Chem. 42, 156-165 (2021).
"Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions"
2020
(99) Y. Noguchi*, M. Hiyama, M. Shiga, O. Sugino, H. Akiyama, J. Chem. Phys. (communication), 153, 201103 (2020) (6 pages).
"Quantum-Mechanical Hydration Plays Critical Role in the Stability of Firefly Oxyluciferin Isomers: State-of-the-art Calculations of the Excited States"
(J-17) 君塚肇, 尾方成信, 志賀基之, 日本物理学会誌 75, 484-490 (2020).
“最近の研究から「経路積分法で探る金属中の水素の拡散メカニズム」"
(98) Y. Nagai*, M. Okumura, K. Kobayashi, M. Shiga*, Phys. Rev. B, 102, 041124(R) (2020) (6 pages).
"Self-learning hybrid Monte Carlo: A first principles approach"
(97) L. Yan, Y. Yamamoto, M. Shiga, O. Sugino, Phys. Rev. B, 101 165414 (2020) (9 pages).
"Nuclear quantum effect for hydrogen adsorption on Pt(111)"
2019
(J-16) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 21, No. 4, 277-282 (2019).
“電子状態理論の初歩 XI” pdf
(96) Y. Noguchi, M. Hiyama, M. Shiga, H. Akiyama, O. Sugino, J. Chem. Theory Comput., 15, 5474-5482 (2019).
"Photoabsorption Spectra of Aqueous Oxyluciferin Anions Elucidated by Explicit Quantum Solvent"
(95) H. Kimizuka, S. Ogata, M. Shiga, Phys. Rev. B, 100, 024104 (2019) (9 pages).
"Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects"
(94) Y. Kawashima, K. Ishimura, M. Shiga, J. Chem. Phys., 150, 124103 (2019) (14 pages).
"Ab initio Quantum Mechanics/Molecular Mechanics Method with Periodic Boundaries Employing Ewald Summation Technique to Electron-Charge Interaction: Treatment of the Surface-Dipole Term"
(93) Y. L. Chang, T. Sasaki, J. Ribas Arino, M. Machida, M. Shiga, J. Phys. Chem. B, 23, 1662-1671 (2019).
"Understanding Competition of Polyalcohol Dehydration Reactions in Hot Water"
2018
(92) M. Shiga, M. E. Tuckerman, J. Phys. Chem. Lett. 9, 6207–6214 (2018).
"Finding Free-Energy Landmarks of Chemical Reactions"
(91) K. Suzuki, T. Miyazaki, T. Takayanagi, M. Shiga, Phys. Chem. Chem. Phys., 20, 26489-26499 (2018).
"Nuclear quantum effects in direct ionization processes of pure helium clusters: path-integral and ring-polymer molecular dynamics simulations on the diatomics-in-molecule potential energy surfaces"
(90) E. Ozama, S. Adachi, T. Takayanagi, M. Shiga, Chem. Eur. J. 24, 12716-12721 (2018).
"Quantum simulation verifies the stability of an 18 coordinated actinium-helium complex"
(89) M. Shiga, Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. (2018). https://doi.org/10.1016/B978-0-12-409547-2.11614-2
"Path Integral Simulations"
(88) H. Kimizuka, S. Ogata, M. Shiga, Phys. Rev. B 97, 014102 (2018) (11 pages).
"Mechanism of fast lattice diffusion of hydrogen in palladium: Interplay of quantum fluctuations and lattice strain"
(87) M. Machida, K. Kato, M. Shiga, J. Chem. Phys. 148, 102324 (2018) (11 pages).
"Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations"
2017
(J-15) 志賀基之, 日本物理学会誌 72, 772-773 (2017).
“現代物理のキーワード「マルチスケール法：複雑分子系の計算科学」" pdf
(86) M. Hiyama, M. Shiga, N. Koga, O. Sugino, H. Akiyama, Y. Noguchi, Phys. Chem. Chem. Phys., 19, 10028-10035 (2017).
"The effect of dynamical fluctuations of hydration structures on the absorption spectra of oxyluciferin anions in an aqueous solution"
(85) Y. Seki, T. Takayanagi, M. Shiga, Phys. Chem. Chem. Phys., 19, 13798-13806 (2017).
"Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics"
2016
(84) S. Ruiz-Barragan, J. Ribas-Arino, M. Shiga, Phys. Chem. Chem. Phys., 18, 32438-32447 (2016).
"The Reaction Mechanism of Polyalcohol Dehydration in Hot Pressurized Water" pdf
(83) Y. Noguchi, M. Hiyama, M. Shiga, O. Sugino, H. Akiyama, J. Phys. Chem. B, 120, 8776-8783 (2016).
"Reverse Stability of Oxyluciferin Isomers in Aqueous Solutions"
(82) Y. Minoshima, Y. Seki, T. Takayanagi, M. Shiga, Chem. Phys., 472, 1-8 (2016).
"Effects of temperature and isotopic substitution on electron attachment dynamics of guanine-cytosine base pair: Ring-polymer and classical molecular dynamics simulations"
(81) Y. Ota, S. Ruiz-Barragan, M. Machida, M. Shiga, Chem. Phys. Lett., 648, 119-123 (2016).
"A screened automated structural search with semiempirical methods"
(80) S. Ruiz-Barragan, K. Ishimura, M. Shiga, Chem. Phys. Lett., 646, 130-135 (2016).
"On the hierarchical parallelization of ab initio simulations"
2015
(79) T. Honda, Y. Minoshima, Y. Yokoi, T. Takayanagi, M. Shiga, Chem. Phys. Lett., 625, 174-178 (2015).
"Semiclassical dynamics of electron attachment to guanine-cytosine base pair"
(78) M. Shiga, M. Masia, Mol. Simul., 41, 827-831 (2015).
"Quasi-boundary based on Exchange Symmetry Theory for Multilevel Simulations"
(77) S. Vela, M. Deumal, M. Shiga, J. Novoa, J. Ribas-Ariño, Chem. Sci., 6, 2371-2381 (2015).
"Dynamical effects on the magnetic properties of dithiazolyl bistable materials"
2014
(76) S. Vela, F. Mota, M. Deumal, R. Suizu, Y. Shuku, A. Mizuno, K. Awaga, M. Shiga, J. Novoa, J. Ribas-Ariño, Nature Commun., 5, 4411 (2014) (9 pages).
"The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials"
(J-14) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 16, No. 3, 204-210 (2014) (in Japanese).
“電子状態理論の初歩 X” pdf
(J-13) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 16, No. 2, 110-117 (2014) (in Japanese).
“電子状態理論の初歩 IX” pdf
(J-12) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 16, No. 1, 55-58 (2014) (in Japanese).
“電子状態理論の初歩 VIII” pdf
(J-11) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 16, No. 1, 49-50 (2014) (in Japanese).
“極限的反応座標について” pdf
2013
(J-10) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 15, No. 4, 261-264 (2013) (in Japanese).
“電子状態理論の初歩 VII” pdf
(J-9) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 15, No. 3, 207-212 (2013) (in Japanese).
“電子状態理論の初歩 VI” pdf
(J-8) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 15, No. 2, 116-119 (2013) (in Japanese).
“電子状態理論の初歩 V” pdf
(J-7) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 15, No. 1, 53-56 (2013) (in Japanese).
“電子状態理論の初歩 IV” pdf
(75) M. Shiga, M. Masia, J. Chem. Phys., 139, 144103 (2013) (14 pages).
"Boundary based on Exchange Symmetry Theory for Multilevel Simulations II. Multiple Time Scale Approach"
(74) M. Shiga, M. Masia, J. Chem. Phys., 139, 044120 (2013) (8 pages); (E) J. Chem. Phys., 139, 119901 (2013).
"Boundary based on Exchange Symmetry Theory for Multilevel Simulations I. Basic Theory"
(73) H. Fujisaki, M. Shiga, K. Moritsugu, A. Kidera, J. Chem. Phys., 139, 054117 (2013) (9 pages).
"Multiscale enhanced path sampling based on the Onsager-Machlup action: Application to a model polymer"
(72) K. Suzuki, M. Tachikawa, M. Shiga, J. Chem. Phys., 138, 184307 (2013) (7 pages).
“Temperature dependence on the structure of Zundel cation and its isotopomers”
(71) A. Koizumi, M. Tachikawa, M. Shiga, Chem. Phys., 419, 44-49 (2013).
“Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters”
2012
(70) T. Yoshikawa, T. Takayanagi, H. Kimizuka, M. Shiga, J. Phys. Chem. C, 116, 23113-23119 (2012).
“Quantum-Thermal Crossover of Hydrogen and Tritium Diffusion in alpha-Iron”
(69) T. Fujita, S. Tanaka, T. Fujiwara, M.-A. Kusa, Y. Mochizuki, M. Shiga, Comp. Theor. Chem., 997, 7-13 (2012).
“Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects”
(68) M. Shiga, H. Fujisaki, J. Chem. Phys., 136, 184103 (2012) (11 pages).
“A quantum generalization of intrinsic reaction coordinate using path integral centroid coordinates”
(67) K. Suzuki, H. Ishibashi, K. Yagi, M.Shiga, M. Tachikawa, Progress in Theoretical Chemistry and Physics B 26: Quantum Systems in Chemistry and Physics: Progress in Methods and Applications edited by K. Nishikawa et al., Chapter 10, 207-216 (2012).
“Ab initio path integral molecular dynamics simulations of F2H- and F2H3+”
(66) T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa, Chem. Phys., 394, 46-51 (2012).
“Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations”
(65) A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa, Int. J. Quant. Chem., 112, 136-139 (2012).
“Ab initio path integral simulation of AgOH(H2O)”
(J-6) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 14, No. 4 178-181 (2012) (in Japanese).
“電子状態理論の初歩 III” pdf
(J-5) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 14, No. 3 134-137 (2012) (in Japanese).
“電子状態理論の初歩 II” pdf
(J-4) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 14, No. 2 102-105 (2012) (in Japanese).
“電子状態理論の初歩 I” pdf
2011
(64) S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, M. Tachikawa, J. Phys. Chem. A, 115, 11486–11494 (2011).
“Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations”
(63) M. Daido, A. Koizumi, M. Shiga, M. Tachikawa, Theoret. Chem. Acc., 130, 385-391 (2011).
“Nuclear quantum effect on the structure of guanine cytosine pair”
(62) P. Dopieralski, P. Anjukandi, M. Rueckert, M. Shiga, J. Ribas-Ariño, D. Marx, J. Mater. Chem. 21, 8309-8316 (2011).
“On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores”
(61) A. Koizumi, K. Suzuki, M. Shiga, M. Tachikawa, J. Chem. Phys. (communication), 134, 031101 (2011) (3 pages); (E) J. Chem. Phys. 134, 169901 (2011).
“A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation”
(60) M. Sugimoto, M. Shiga, M. Tachikawa, Comp. Theor. Chem., 975, 31-37 (2011).
“Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters”
(J-3) M. Shiga, Molecular Science, 5, A0038 (2011) (9 pages) (in Japanese).
“Ab initio 経路積分法： 量子多体系の第一原理計算” pdf
(J-2) 志賀基之, 分子シミュレーション研究会会誌アンサンブル Vol.13, No.1 2-5 (2011) (in Japanese).
“水素・重水素の量子統計力学を反映した量子論的分子シミュレーション” pdf
2010
(59) J. Ribas-Ariño, M. Shiga, D. Marx, J. Am. Chem. Soc. 132, 10609-10614 (2010).
“Mechanochemical Transduction of Externally Applied Forces to Mechanophores”
(58) T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa, Chem. Phys. Lett. 496, 14-19 (2010).
“Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations”
(57) M. Shiga, K. Suzuki, M. Tachikawa, J. Chem. Phys. 132, 114104 (2010) (7 pages).
“The chemical shift of deprotonated water dimer: Ab initio path integral simulation”
(56) K. Suzuki, M. Tachikawa, M. Shiga, J. Chem. Phys. 132, 144108 (2010) (7 pages).
“Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion – Application to fluoride ion-water cluster”
(55) H. Fujisaki, M. Shiga, A. Kidera, J. Chem. Phys. 132, 134101 (2010) (8 pages).
“Onsager-Machlup action-based path sampling and its combination with replica exchange for diffusive and multiple pathways”
(54) S. D. Ivanov, A. Witt, M. Shiga, D. Marx, J. Chem. Phys. (communication), 132, 031101 (2010) (4 pages).
“On Artificial Frequency Shifts in Infrared Spectra obtained from Centroid Molecular Dynamics: Quantum Liquid Water”
2009
(53) A. Kakizaki, H. Motegi, T. Yoshikawa, T. Takayanagi, M. Shiga, M. Tachikawa, J. Molec. Struct. (THEOCHEM), 901, 1-8 (2009).
"Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H2SO4(H2O)n (n = 1-6) on semiempirical PM6 potential surfaces”
(52) T. Takayanagi, K. Takahashi, A. Kakizaki, M. Shiga, M. Tachikawa, Chem. Phys. 358, 196-202 (2009).
"Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H2O)4 on a semiempirical potential energy surface”
(51) A. Kaczmarek, M. Shiga, D. Marx, J. Phys. Chem. A, 113, 1985-1994 (2009).
“Quantum effects on vibrational and electronic spectra of hydrazine studied by on the fly ab initio ring polymer molecular dynamics”
(50) J. Ribas-Ariño, M. Shiga, D. Marx, Angew. Chem. Int. Ed. (communication) 48, 4190-4193 (2009).
“Understanding Covalent Mechanochemistry”
(49) A. Witt, S. D. Ivanov, M. Shiga, H. Forbert, D. Marx, J. Chem. Phys. 130, 194510 (2009) (15 pages).
“On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy”
(48) A. Nakayama, T. Taketsugu, M. Shiga, Chem. Lett. 38, 976-977 (2009).
“Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface”
(47) J. Ribas-Ariño, M. Shiga, D. Marx, Chem. Eur. J. (communication) 15, 13331-13335 (2009).
“Unravelling the mechanism of force-induced ring-opening of benzocyclobutenes”
(46) T. Takayanagi, T. Yoshikawa, H. Motegi, M. Shiga, Chem. Phys. Lett. 482, 195-200 (2009).
“Path-integral molecular dynamics simulations for water anion clusters (H2O)5- and (D2O)5-”
(45) T. Yoshikawa, H. Motegi, A. Kakizaki, T. Takayanagi, M. Shiga, M. Tachikawa, Chem. Phys. 365, 60-68 (2009).
“Path-integral molecular dynamics simulations of glycine-(H2O)n (n = 1-7) clusters on semiempirical PM6 potential energy surfaces”
2008
(44) T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, M. Tachikawa, J. Molec. Struct. (THEOCHEM) 869, 29-36 (2008).
“Molecular dynamics simulations of small glycine-(H2O)n (n = 2-7) clusters on semiempirical PM6 potential energy surfaces”
(43) H. Ishibashi, A. Hayashi, M. Shiga, M. Tachikawa, ChemPhysChem (communication) 9, 383-387 (2008).
“Geometric isotope effect on N2H7+ cation and N2H5- anion by ab initio path integral molecular dynamics simulation”
(42) M. Shiga, A. Nakayama, Chem. Phys. Lett. 451, 175-181 (2008).
“ab initio path integral ring polymer molecular dynamics: vibrational spectra of molecules”
(41) H. Motegi, A. Kakizaki, T. Takayanagi, Y. Taketsugu, T. Takatsugu, M. Shiga, Chem. Phys. 454, 1-6 (2008).
“Path-integral molecular dynamics simulations of BeO embedded in helium clusters: Formation of the stable HeBeO complex”
(40) K. Suzuki, M. Shiga, M. Tachikawa, J. Chem. Phys. 129, 144310 (8 pages) (2008); (E) J. Chem. Phys. 131, 039903 (2009).
“Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter expansion”
2007
(39) A. Hayashi, M. Shiga, M. Tachikawa, Mol. Simul. 33, 185-188 (2007).
“H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation”
(38) M. Shiga, M. Tachikawa, Mol. Simul. 33, 171-184 (2007).
“Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theory”
(37) T. Kobayashi, M. Shiga, A. Murakami, S. Nakamura, J. Am. Chem. Soc. 129, 6405-6424 (2007).
"Ab initio Study of Ultrafast Photochemical Reaction Dynamics of Phenol Blue”
(36) A. Kakizaki, T. Takayanagi, M. Shiga, Chem. Phys. Lett. 449, 28-32 (2007).
“Path integral molecular dynamics calculations of the H6+ and D6+ clusters on an ab initio potential energy surface”
2006
(35) A. Hayashi, M. Shiga, M. Tachikawa, J. Chem. Phys. 125, 204310 (7 pages) (2006).
“H/D isotope effect on the dihydrogen bond of NH4+BeH2 by ab initio path integral molecular dynamics simulation”
(34) T. Kuchitsu, M. Tachikawa, M. Shiga, Chem. Phys. Lett. 433, 193-198 (2006).
“Attosecond electron dynamics with linear combination of floating gaussian type basis function”
(33) M. Yamaguchi, M. Shiga, H. Kaburaki, Mater. Trans. 47, 2682-2689 (2006).
“Grain Boundary Decohesion by Sulfur Segregation in Ferromagnetic Iron and Nickel - A First Principles Study -”
2005
(32) M. Shiga, W. Shinoda, J. Chem. Phys. 123, 134502 (8 pages) (2005).
“Calculation of heat capacities of light and heavy water by path integral molecular dynamics”
(31) M. Yamaguchi, M. Shiga, H. Kaburaki, Science 307, 393-397 (2005).
“Grain-boundary decohesion by impurity segregation in a nickel-sulfur system”
(30) M. Yamaguchi, M. Shiga, H. Kaburaki, Science 307, 1677d (2 pages) (2005).
"Response to Comment on 'Grain-boundary decohesion by impurity segregation in a nickel-sulfur system”
(29) M. Tachikawa, M. Shiga, J. Am. Chem. Soc. (communication) 127, 11906-11909 (2005).
“Geometrical Isotope Effect on Hydrogen Bond in Charged Water Clusters”
(28) M. Tachikawa, M. Shiga, J. Theor. Comput. Chem. 4, 175-181 (2005).
“Ab initio path integral study on isotope effect of ammonia molecule”
(27) T. Takayanagi, M. Shiga, T. Taketsugu, J. Theor. Comput. Chem. 4, 197-207 (2005).
“Development of a three-dimensional ab initio potential energy surface for the He-Cl2 (X) system and its application to solvation structures in the HenCl2 cluster”
(26) W. Shinoda, M. Shiga, Phys. Rev. E 71, 041204 (4 pages) (2005).
“Quantum simulation of the heat capacity of water”
(25) M. Tachikawa, M. Shiga, Chem. Phys. Lett. 407, 135-138 (2005).
“Ab initio path integral simulation study on 16O/18O isotope effect in water and hydronium ion”
(24) A. Hayashi, M. Shiga, M. Tachikawa, Chem. Phys. Lett. 410, 54-58 (2005).
“Ab initio path integral simulation study on the dihydrogen bond of NH4+BH2”
(J-1) 志賀基之, 分子シミュレーション研究会会誌アンサンブル 7, No. 30, 22-26 (2005) (in Japanese). pdf
“水の比熱：経路積分分子動力学法によるアプローチ”
2004
(23) M. Tachikawa, M. Shiga, J. Chem. Phys. 121, 5985-5991 (2004).
“Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation”
(22) T. Takayanagi, M. Shiga, Phys. Chem. Chem. Phys. 6, 3241-3247 (2004).
“Theoretical study on photoabsorption dynamics of the K atom attached to helium clusters and the solvation structures of K*Hen exciplexes”
(21) M. Shiga, W. Shinoda, Phys. Rev. B 70, 054102 (6 pages) (2004).
“Stress-assisted grain boundary sliding and migration at finite temperature: A molecular dynamics study”
(20) M. Yamaguchi, M. Shiga, H. Kaburaki, J. Phys. Condens. Matter 16, 3933-3956 (2004).
“Segregation energy and embrittling potency of non-transition elements in Ni Σ5 (012) symmetrical tilt grain boundary: A first principles study”
(19) W. Shinoda, M.Shiga, M. Mikami, Phys. Rev. B 69, 134103 (8 pages) (2004).
“Rapid estimation of the elastic constants by molecular dynamics simulation under constant stress”
(18) M. Yamaguchi, M. Shiga, H. Kaburaki, J. Phys. Soc. Jpn. 73, 441-449 (2004).
“First Principle study on segregation energy and embrittling potency of hydrogen in Ni Σ5 (012) tilt grain boundary”
2003
(17) M. Shiga, M. Tachikawa, Chem. Phys. Lett. 374, 229-234 (2003).
“Ab initio path integral study of hydronium ion”
(16) A. Wada, T. Takayanagi, M. Shiga, J. Chem. Phys. 119, 5478-5486 (2003).
“Theoretical simulations on photoexcitation dyamics of the silver atoms embedded in helium clusters”
(15) T. Takayanagi M. Shiga, Chem. Phys. Lett. 372, 90-96 (2003).
“Photodissociation of Cl2 in helium clusters: an application of hybrid method of quantum wavepacket dynamics and path integral centroid molecular dynamics”
(14) M. Shiga, T. Takayanagi, Chem. Phys. Lett. 378, 539-547 (2003).
“Quantum path-integral molecular dynamics calculations of the dipole-bound state of the water dimer anion”
(13) M. Shiga, M. Yamaguchi, H. Kaburaki, Phys. Rev. B 68, 245402 (8 pages) (2003).
“Structure and energetics of clean and hydrogenated Ni surfaces and symmetric tilt grain boundaries using embedded-atom method”
2002
(12) T. Takayanagi, M. Shiga, Chem. Phys. Lett. 362, 504-510 (2002).
“Path integral molecular dynamics combined with discrete-variable-representation approach: the effect of solvation structures on vibrational spectra of Cl2 in helium clusters”
2001
(11) M. Tachikawa, M. Shiga, Phys. Rev. E 64, 056706 (4 pages) (2001).
“Evaluation of atomic integrals for hybrid Gaussian type and plane-wave basis functions via the McMurchie-Davidson recursion formula”
(10) T. Terashima, M. Shiga, S. Okazaki, J. Chem. Phys. 114, 5663-5673 (2001).
“A mixed quantum-classical molecular dynamics study of vibrational relaxation of a molecule in solution”
(9) T. Mikami, M. Shiga, S. Okazaki, J. Chem. Phys. 115, 9797-9807 (2001).
“Quantum effect of solvent on molecular vibrational energy relaxation of solute based upon path integral influence functional theory”
(8) M. Shiga, M. Tachikawa, S. Miura, J. Chem. Phys. 115, 9149-9159 (2001).
“A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics”
2000
(7) M. Shiga, M. Tachikawa, S. Miura, Chem. Phys. Lett. 332, 396-402 (2000).
“Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics”
(6) K. Sasagane, T. Kobayashi, M. Shiga, F. Aiga, K. Yamaguchi, Nonlinear Optics 26, 33-42 (2000).
“The Modification and Extension of Sadlej's (Hy)Pol Basis Set (H, He, and B through Ne atoms) for the Calculations of Molecular Polarizabilities and Hyperpolarizabilities”
1999
(5) M. Shiga, S. Okazaki, Mol. Simul. 21, 377-385 (1999).
“Molecular dynamics study of the solvation structure of aqueous NaCN solution: Instantaneous and quenched solvation structures”
(4) M. Shiga, S. Okazaki, J. Chem. Phys. 111, 5390-5401 (1999); (E) J. Chem. Phys. 113, 6451-6452 (2000).
“Molecular dynamics study of vibrational energy relaxation of CN- in H2O and D2O solutions: An application of path integral influence functional theory to multiphonon processes”
(3) M. Shiga, F. Aiga, K. Sasagane, Int. J. Quant. Chem. 71, 251-271 (1999).
“Dynamic Hyperpolarizabilities in Moller-Plesset Perturbation Theory”
1998
(2) M. Shiga, S. Okazaki, Chem. Phys. Lett. 292, 431-436 (1998).
“A molecular dynamics study of the vibrational energy relaxation of the cyanide ion in aqueous solution”
(1) M. Shiga, S. Okazaki, J. Chem. Phys. 109, 3542-3552 (1998).
“An influence functional theory of multiphonon processes in molecular vibrational energy relaxation”
PhD Thesis
Motoyuki Shiga, Tokyo Institute of Technology, (1998).
"Path integral influence functional theory of multiphonon processes in condensed phase: vibrational energy relaxation of CN- in the aqueous solutions"
Others
(x) 志賀基之, IQCE news フォーラム, No. 11, 2014 (in Japanese).
“理論化学者の夢とは” pdf
(x) 志賀基之, 分子シミュレーション研究会会誌アンサンブル, Vol. 16, No. 1, 7 (2014) (in Japanese).
“特集：反応経路探索” pdf
(x) 志賀基之, 分子シミュレーション学会誌アンサンブル 10, No. 42, 36-38 (2008) (in Japanese).
“ルール大学滞在記” pdf