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),


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),


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).


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).


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).


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).


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).


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).


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).


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).


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).


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.