Publications¶
List of publications¶
Under review
L. Monacelli*, M. Casula*, K. Nakano, S. Sorella*, and Francesco Mauri, “Quantum phase diagram of high-pressure hydrogen” *arXiv* 2202.05740, under review Nat. Phys. (2022),
A. Tirelli*, G. Tenti, K. Nakano, S. Sorella*, “High pressure hydrogen by machine learning and quantum Monte Carlo” *arXiv* 2112.11099, under review Phys. Rev. Lett. (2022),
2022
Y. Nikaido, T. Ichibha, K. Hongo, F.A. Reboredo, K.C. Kumar, P. Mahadevan, R. Maezono, K. Nakano*, “Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs”, *J. Phys. Chem. C*, 126, 6000-6007 (2022/IF=4.126),
G.I. Prayogo*, A. Tirelli, K. Utimula, K. Hongo, R. Maezono, K. Nakano*, “SHRY: Application of canonical augmentation to the atomic substitution problem”, *J. Chem. Inf. Model.*, *in press* (2022/IF=4.956),
Y. Yoshimoto*, T. Toma, K. Hongo, K. Nakano, and R. Maezono “Computational design to suppress thermal runaway of Li-ion batteries via atomic substitutions to cathode materials”, *ACS Appl. Mater. Interfaces*, 14, 23355-23363 (2022/IF=9.229),
K. Nakano*, A. Raghav, S. Sorella*, “Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo” *J. Chem. Phys.* 156, 034101 (2022/IF=3.488),
P. Song*, Z. Hou, P.B. de Castro, K. Nakano, Y. Takano, R. Maezono, K. Hongo*, “The Systematic Study on the Stability and Superconductivity of Y-Mg-H Compounds under High Pressure” *Adv. Theory Simul.* 2100364 (2022/IF=4.004),
A.T. Hanindriyo*, A.K.S. Yadav, T. Ichibha, R. Maezono, K. Nakano, K. Hongo*, “Diffusion Monte Carlo evaluation of disiloxane linearisation barrier” *Phys. Chem. Chem. Phys.* *in press* (2022/IF=3.676),
2021
K. Nakano*, T. Morresi, M. Casula, R. Maezono, S. Sorella*, “Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations” *Phys. Rev. B* (L) 103, L121110 (2021/IF=3.575), Editors’ Suggestion.
P. Song*, Z. Hou, P.B. de Castro, K. Nakano, K. Hongo, Y. Takano, and R. Maezono*, “High-Pressure Mg–Sc–H Phase Diagram and Its Superconductivity from First-Principles Calculations” *J. Phys. Chem. C* *in press* (2021/IF=4.126),
P. Song*, Z. Hou, P.B. de Castro, K. Nakano, K. Hongo, Y. Takano, and R. Maezono*, “High-\(T_{\rm{c}}\) Superconducting Hydrides Formed by LaH\(_{24}\) and YH\(_{24}\) Cage Structures as Basic Blocks” *Chem. Mater.* 33, 9501-9507 (2021/IF=9.811),
S. Yoshio*, K. Hongo, K. Nakano, and R. Maezono, “High-Throughput Evaluation of Discharge Profiles of Nickel Substitution in LiNiO\(_2\) by Ab Initio Calculations” *J. Phys. Chem. C* 125, 14517-14524 (2021/IF=4.189)
K. Utimula*, T. Ichibha, K. Hongo, K. Nakano, R. Maezono “Quantum annealing approach to Ionic Diffusion in Solid” *Sci. Rep.* 11, 1-8 (2021/IF=3.998).
K. Utimula*, G. I. Prayogo, K. Nakano, K. Hongo, R. Maezono, “Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine” *Adv. Theory Simul.* 4, 2000301 (2021/IF=4.004),
T. Yamamoto, T. Yajima, Z. Li, T. Kawakami, K. Nakano, T. Tohyama, T. Yagi, Y. Kobayashi, H. Kageyama* “Pressure-Induced Collapse Transition in BaTi\(_2\)Pn\(_2\)O (Pn = As, Sb) with an Unusual Pn-Pn Bond Elongation” *Inorg. Chem.* 59, 12913-12919 (2021/IF = 4.840).
Y. Nikaido*, T. Ichibha, K. Nakano, K. Hongo, R. Maezono*, “GaN bandgap bias caused by semi-core treatment in pseudopotentials analyzed by the diffusion Monte Carlo method” *AIP Adv.* 11, 025225 (2021/IF=1.620).
2020
S.A. López-Paz, K. Nakano, J. Sanchez- Marcos, C. Tassel, M.A. Alario-Franco, H. Kageyama*, “Hydride-reduced Eu\(_2\)SrFe\(_2\)O\(_6\): a T-to-T’ conversion enabling Fe\(^{2+}\) in square planar coordination” *Inorg. Chem.* 60, 2228-2233 (2020/IF = 4.840).
C. Genovese*, T. Shirakawa, K. Nakano, S. Sorella*, “General correlated geminal ansatz for electronic structure calculations: exploiting Pfaffians in place of determinants ” *J. Chem. Theory Comput.* 16, 6114-6131 (2020/IF=5.01).
K. Nakano*, C. Attaccalite, M. Barborini, L. Capriotti, M. Casula*, E. Coccia, M. Dagrada, C. Genovese, Y. Luo, G. Mazzola, A. Zen, and S. Sorella*, “TurboRVB: a many-body toolkit for ab initio electronic simulations by quantum Monte Carlo” *J. Chem. Phys.* 152, 204121 (2020/IF = 2.997).
K. Nakano*, R. Maezono and S. Sorella*, “Speeding up the ab initio diffusion Monte Carlo by a smart lattice regularization”, *Phys. Rev. B* 101, 155106 (2020/IF = 3.736).
2019
K. Nakano*, R. Maezono and S. Sorella*, “All–electron quantum Monte Carlo with Jastrow single determinant Ansatz: application to the sodium dimer”, *J. Chem. Theory Comput.* 15, 4044-4055 (2019/IF = 5.399).
K. Nakano*, T. Konishi and Y. Imamura, “Estimation of maximum absorption wavelength of polymethine dyes in visible and near-infrared region based on time-dependent density functional theory”, *Chem. Phys.* 518, 15-24 (2019/IF = 1.707).
Y. Matsumoto, T. Yamamoto, K. Nakano, H. Takatsu, T. Murakami, K. Hongo, R. Maezono, H. Ogino, D. Song, C. M. Brown, C. Tassel, H. Kageyama*, “High-Pressure Synthesis of A\(_2\)NiO\(_2\)Ag\(_2\)Se\(_2\) (A=Sr, Ba) with a High-Spin Ni\(^{2+}\) in Square-Planar Coordination”, *Angew. Chem. Int. Ed.* 58, 756 (2019/IF = 11.709).
2018
K. Nakano* and T. Sakai, “Assessing the performance of the Tran–Blaha modified Becke-Jonhson exchange potential for optical constants of semiconductors in the UV-Vis light region”, *J. Appl. Phys.* 123, 015104 (2018/IF = 2.176).
2017
D. Kato, K. Hongo, R. Maezono, M. Higashi, H. Kunioku, M. Yabuuchi, H. Suzuki, H. Okajima, C. Zhong, K. Nakano, R. Abe, and H. Kageyama*, “Valence band engineering of layered bismuth oxyhalides toward stable visible-light water splitting: Madelung site potential analysis”, *J. Am. Chem. Soc.*, 139, 18725 (2017/IF = 13.858).
K. Nakano*, K. Hongo, and R. Maezono*, “Investigation into structural phase transitions in layered titanium-oxypnictides by a computational phonon analysis”, *Inorg. Chem.* 56, 13732-13740 (2017/IF = 4.857).
T. Murakami, T. Yamamoto, F. Takeiri, K. Nakano, and H. Kageyama*, “Hypervalent Bismuthides La\(_3\)\(M\)Bi\(_5\) (\(M\) = Ti, Zr, Hf) and Related Antimonides: Absence of Superconductivity”, *Inorg. Chem.* 56, 5041-5045 (2017/IF = 4.857).
2016
K. Nakano*, K. Hongo, and R. Maezono*, “Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors”, *Sci. Rep.* 6, 29661 (2016/IF = 5.228).
2015
G. Bouilly, T. Yajima, T. Terashima, W. Yoshimune, K. Nakano, C. Tassel, Y. Kususe, K. Fujita, K. Tanaka, T. Yamamoto, Y. Kobayashi, and H. Kageyama*, “Electrical Properties of Epitaxial Thin Films of Oxyhydrides ATiO\(_{3-x}\)H\(_{x}\) (A = Ba and Sr)”, *Chem. Mater.* 27, 6354-6359 (2015/IF = 8.354).
2014
S. Ganesanpotti, T. Yajima, K. Nakano, Y. Nozaki, T. Yamamoto, C. Tassel, Y. Kobayashi, and H. Kageyama*, “Superconductivity in LaPd\(_2\)As\(_2\) with a collapsed 122 structure”, *J. Alloys Compd.* 613, 370-374 (2014/IF = 2.726).
S. Ganesanpotti, T. Yajima, T. Tohyama, Z. Li, K. Nakano, Y. Nozaki, C. Tassel, Y. Kobayashi, and H. Kageyama*, “LaPd\(_2\)Sb\(_2\): A pnictide superconductor with CaBe\(_2\)Ge\(_2\) type structure”, *J. Alloys Compd.* 583, 151-154 (2014/IF = 2.726)
T. Yajima*, K. Nakano, Y. Nozaki, and H. Kageyama, “Superconducting properties of BaTi\(_2\)\(Pn_2\)O (\(Pn\)= Sb, Bi)”, *Phys. C (Amsterdam, Neth.)* 504, 36-38 (2014/IF = 1.110).
2013
T. Yajima, K. Nakano, F. Takeiri, Y. Nozaki, Y. Kobayashi, and H. Kageyama, “Two Superconducting Phases in the Isovalent Solid Solutions BaTi\(_2\)\(Pn\)\(_2\)O (\(Pn\)= As, Sb, and Bi)”, *J. Phys. Soc. Jpn.* 82, 033705 (2013/IF = 2.087).
K. Nakano, T. Yajima, F. Takeiri, M. A. Green, J. Hester, Y. Kobayashi, and H. Kageyama, “\(T_c\) Enhancement by Aliovalent Anionic Substitution in Superconducting BaTi\(_2\) (Sb\(_{1-x}\)Sn\(_x\))\(_2\)O”, *J. Phys. Soc. Jpn.* 82, 074707 (2013/IF = 2.087).
Y. Nozaki, K. Nakano, T. Yajima, H. Kageyama*, B. Frandsen, L. Liu, S. Cheung, T. Goko, Y. J. Uemura*, T. S. J. Munsie, T. Medina, G. M. Luke, J. Munevar, D. Nishio-Hamane, and C. M. Brown, “Muon spin relaxation and electron/neutron diffraction studies of BaTi\(_2\) (As\(_{1-x}\)Sb\(_x\))\(_2\) O: Absence of static magnetism and superlattice reflections”, *Phys. Rev. B* 88, 214506 (2013/IF = 3.767).
S. Kitagawa*, K. Ishida, K. Nakano, T. Yajima, and H. Kageyama “s-wave superconductivity in superconducting BaTi\(_2\)Sb\(_2\)O revealed by \(^{121/123}\)Sb-NMR/nuclear quadrupole resonance measurements”, *Phys. Rev. B* 87, 060510(R) (2013/IF = 3.767)
G. Hasegawa*, T. Sato, K. Kanamori*, K. Nakano, T. Yajima, Y. Kobayashi, H. Kageyama, T. Abe, and K. Nakanishi, “Hierarchically porous monoliths based on N-doped reduced titanium oxides and their electric and electrochemical properties”, *Chem. Mater.* 25, 3504-3512 (2013/IF = 8.238).
2012
T. Yajima, K. Nakano, F. Takeiri, J. Hester, T. Yamamoto, Y. Kobayashi, N. Tsuji, J. Kim, A. Fujiwara, and H. Kageyama, “Synthesis and physical properties of the new oxybismuthides BaTi\(_2\)Bi\(_2\)O and (SrF)\(_2\)Ti\(_2\)Bi\(_2\)O with a \(d^1\) square net”, *J. Phys. Soc. Jpn.* 82, 013703 (2012/IF = 2.364).
T. Yajima, K. Nakano, F. Takeiri, T. Ono, Y. Hosokoshi, Y. Matsushita, J. Hester, Y. Kobayashi, and H. Kageyama, “Superconductivity in BaTi\(_2\)Sb\(_2\)O with a \(d^1\) square lattice.”, *J. Phys. Soc. Jpn.* 81, 103706 (2012/IF = 2.364), Papers of Editors’ Choice, Highly Cited Article in 2013.