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Principal deuterium Hugoniot via quantum Monte Carlo and Δ -learning

Physical Review B
2024-07-01 | Journal article
Contributors: Giacomo Tenti; Kousuke Nakano; Andrea Tirelli; Sandro Sorella; Michele Casula
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Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Journal of Chemical Theory and Computation
2024-06-11 | Journal article
Contributors: Kousuke Nakano; Sandro Sorella; Dario Alfè; Andrea Zen
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Efficient calculation of unbiased atomic forces in ab initio variational Monte Carlo

Physical Review B
2024-05-28 | Journal article
Contributors: Kousuke Nakano; Michele Casula; Giacomo Tenti
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Key Role of Metal-to-Metal Charge Transfer Transition between Mo6+ and Bi3+ for Enhancement in NIR Luminescence of Gd2MoO6:Bi,Yb Nanophosphor

The Journal of Physical Chemistry C
2024-02-29 | Journal article
Contributors: Taisei Hangai; Takuya Hasegawa; Jian Xu; Takayuki Nakanishi; Takashi Takeda; Kosuke Nakano; Kenta Hongo; Ryo Maezono; Tomoyo Goto; Yasushi Sato et al.
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TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods

The Journal of Chemical Physics
2023-12-14 | Journal article
Contributors: Kousuke Nakano; Oto Kohulák; Abhishek Raghav; Michele Casula; Sandro Sorella
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Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF2X (X=Br, I) and LaFI2

Angewandte Chemie International Edition
2023-07-24 | Journal article
Contributors: Daichi Kato; Peng Song; Hiroki Ubukata; Haruki Taguro; Cédric Tassel; Kohei Miyazaki; Takeshi Abe; Kousuke Nakano; Kenta Hongo; Ryo Maezono et al.
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High-pressure phases of BaCN2 explored using a genetic algorithm

Computational Materials Science
2023-06 | Journal article
Part of ISSN: 0927-0256
Contributors: PENG Song; Mari Khawaguch; Yuji Masubuchi; Kenji Oqmhula; Kousuke Nakano; Ryo Maezono; Kenta Hongo
Source: Self-asserted source
Kousuke Nakano

Quantum phase diagram of high-pressure hydrogen

Nature Physics
2023-06 | Journal article
Part of ISSN: 1745-2473
Part of ISSN: 1745-2481
Contributors: Lorenzo Monacelli; Michele Casula; Kousuke Nakano; Sandro Sorella; FRANCESCO MAURI
Source: Self-asserted source
Kousuke Nakano

TREXIO: A file format and library for quantum chemistry

The Journal of Chemical Physics
2023-05-07 | Journal article
Contributors: Evgeny Posenitskiy; Vijay Gopal Chilkuri; Abdallah Ammar; Michał Hapka; Katarzyna Pernal; Ravindra Shinde; Edgar Josué Landinez Borda; Claudia Filippi; Kosuke Nakano; Otto Kohulák et al.
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Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power Ansatz

Journal of Chemical Theory and Computation
2023-04-25 | Journal article
Contributors: Abhishek Raghav; Ryo Maezono; Kenta Hongo; Sandro Sorella; Kousuke Nakano
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Topological Data Analysis for Revealing the Structural Origin of Density Anomalies in Silica Glass

The Journal of Physical Chemistry B
2023-04-13 | Journal article
Contributors: Andrea Tirelli; Kousuke Nakano
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Feature Space of XRD Patterns Constructed by an Autoencoder

Advanced Theory and Simulations
2023-02 | Journal article
Contributors: Keishu Utimula; Masao Yano; Hiroyuki Kimoto; Kenta Hongo; Kousuke Nakano; Ryo Maezono
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Diffusion Monte Carlo evaluation of disiloxane linearisation barrier

Physical Chemistry Chemical Physics
2022 | Journal article
Contributors: Adie Tri Hanindriyo; Amit Kumar Singh Yadav; Tom Ichibha; Ryo Maezono; Kousuke Nakano; Kenta Hongo
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Ab initio molecular dynamics simulation of structural and elastic properties of SiO2–P2O5–Al2O3–Na2O glass

Journal of the American Ceramic Society
2022-11 | Journal article
Contributors: Yixiao Qian; Bin Song; Junteng Jin; Genki I. Prayogo; Keishu Utimula; Kousuke Nakano; Ryo Maezono; Kenta Hongo; Gaoling Zhao
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Ab-initio-based interface modeling and statistical analysis for estimate of the water contact angle on a metallic Cu(111) surface

Surfaces and Interfaces
2022-11 | Journal article
Part of ISSN: 2468-0230
Contributors: Takahiro Murono; Kenta Hongo; Kousuke Nakano; Ryo Maezono
Source: Self-asserted source
Kousuke Nakano

Potential high-Tc superconductivity in YCeH and LaCeH under pressure

Materials Today Physics
2022-11 | Journal article
Part of ISSN: 2542-5293
Contributors: PENG Song; Zhufeng Hou; K. Nakano; Kenta Hongo; R. Maezono
Source: Self-asserted source
Kousuke Nakano

High-pressure behavior of tetragonal barium carbodiimide, BaNCN

Journal of Alloys and Compounds
2022-10 | Journal article
Part of ISSN: 0925-8388
Contributors: Yuji Masubuchi; Suzuka Miyazaki; Peng Song; Takafumi Yamamoto; Kosuke Nakano; Kenta Hongo; Ryo Maezono
Source: Self-asserted source
Kousuke Nakano

High-pressure hydrogen by machine learning and quantum Monte Carlo

Physical Review B
2022-07-08 | Journal article
Contributors: Andrea Tirelli; Giacomo Tenti; Kousuke Nakano; Sandro Sorella
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Shry: Application of Canonical Augmentation to the Atomic Substitution Problem

Journal of Chemical Information and Modeling
2022-06-27 | Journal article
Contributors: Genki Imam Prayogo; Andrea Tirelli; Keishu Utimula; Kenta Hongo; Ryo Maezono; Kousuke Nakano
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Computational Design to Suppress Thermal Runaway of Li-Ion Batteries via Atomic Substitutions to Cathode Materials

ACS Applied Materials & Interfaces
2022-05-25 | Journal article
Contributors: Yuki Yoshimoto; Takahiro Toma; Kenta Hongo; Kousuke Nakano; Ryo Maezono
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Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs

The Journal of Physical Chemistry C
2022-04-07 | Journal article
Contributors: Yutaka Nikaido; Tom Ichibha; Kenta Hongo; Fernando A. Reboredo; K. C. Hari Kumar; Priya Mahadevan; Ryo Maezono; Kousuke Nakano
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High-Pressure Mg–Sc–H Phase Diagram and Its Superconductivity from First-Principles Calculations

The Journal of Physical Chemistry C
2022-02-10 | Journal article
Contributors: Peng Song; Zhufeng Hou; Pedro Baptista de Castro; Kousuke Nakano; Kenta Hongo; Yoshihiko Takano; Ryo Maezono
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Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo

The Journal of Chemical Physics
2022-01-21 | Journal article
Contributors: Kousuke Nakano; Abhishek Raghav; Sandro Sorella
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The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure

Advanced Theory and Simulations
2022-01-18 | Journal article
Part of ISSN: 2513-0390
Part of ISSN: 2513-0390
Source: Self-asserted source
Kousuke Nakano
grade
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A quantum annealing approach to ionic diffusion in solids

Scientific Reports
2021-12 | Journal article
Part of ISSN: 2045-2322
Source: Self-asserted source
Kousuke Nakano
grade
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High-Tc Superconducting Hydrides Formed by LaH24 and YH24 Cage Structures as Basic Blocks

Chemistry of Materials
2021-12-28 | Journal article
Contributors: Peng Song; Zhufeng Hou; Pedro Baptista de Castro; Kousuke Nakano; Kenta Hongo; Yoshihiko Takano; Ryo Maezono
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High-Throughput Evaluation of Discharge Profiles of Nickel Substitution in LiNiO2 by Ab Initio Calculations

The Journal of Physical Chemistry C
2021-07-15 | Journal article
Part of ISSN: 1932-7447
Part of ISSN: 1932-7455
Source: Self-asserted source
Kousuke Nakano
grade
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Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine

Advanced Theory and Simulations
2021-05 | Journal article
Part of ISSN: 2513-0390
Part of ISSN: 2513-0390
Source: Self-asserted source
Kousuke Nakano
grade
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Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations

Physical Review B
2021-03-15 | Journal article
Contributors: Kousuke Nakano; Tommaso Morresi; Michele Casula; Ryo Maezono; Sandro Sorella
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Pressure-Induced Collapse Transition in BaTi2Pn2O (Pn = As, Sb) with an Unusual Pn–Pn Bond Elongation

Inorganic Chemistry
2021-02-15 | Journal article
Part of ISSN: 0020-1669
Part of ISSN: 1520-510X
Source: Self-asserted source
Kousuke Nakano
grade
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GaN bandgap bias caused by semi-core treatment in pseudopotentials analyzed by the diffusion Monte Carlo method

AIP Advances
2021-02-01 | Journal article
Contributors: Yutaka Nikaido; Tom Ichibha; Kousuke Nakano; Kenta Hongo; Ryo Maezono
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Hydride-Reduced Eu2SrFe2O6: A T-to-T′ Conversion Enabling Fe2+ in Square-Planar Coordination

Inorganic Chemistry
2020-09-08 | Journal article
Part of ISSN: 0020-1669
Part of ISSN: 1520-510X
Source: Self-asserted source
Kousuke Nakano
grade
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General correlated geminal ansatz for electronic structure calculations: exploiting Pfaffians in place of determinants

Journal of Chemical Theory and Computation
2020-08-17 | Journal article
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Source: Self-asserted source
Kousuke Nakano
grade
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TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

The Journal of Chemical Physics
2020-05-29 | Journal article
Contributors: Kousuke Nakano; Claudio Attaccalite; Matteo Barborini; Luca Capriotti; Michele Casula; Emanuele Coccia; Mario Dagrada; Claudio Genovese; Ye Luo; Guglielmo Mazzola et al.
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Speeding up ab initio diffusion Monte Carlo simulations by a smart lattice regularization

Physical Review B
2020-04-07 | Journal article
Contributors: Kousuke Nakano; Ryo Maezono; Sandro Sorella
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All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer

Journal of Chemical Theory and Computation
2019-07-09 | Journal article
Contributors: Kousuke Nakano; Ryo Maezono; Sandro Sorella
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Estimation of maximum absorption wavelength of polymethine dyes in visible and near-infrared region based on time-dependent density functional theory

Chemical Physics
2019-02 | Journal article
Contributors: Kousuke Nakano; Teppei Konishi; Yutaka Imamura
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High-Pressure Synthesis of A2 NiO2 Ag2 Se2 (A=Sr, Ba) with a High-Spin Ni2+ in Square-Planar Coordination

Angew. Chem. Int.
2019-01-14 | Journal article
Part of ISSN: 1433-7851
Source: Self-asserted source
Kousuke Nakano
grade
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Assessing the performance of the Tran–Blaha modified Becke–Johnson exchange potential for optical constants of semiconductors in the ultraviolet–visible light region

Journal of Applied Physics
2018-01-07 | Journal article
Part of ISSN: 0021-8979
Part of ISSN: 1089-7550
Source: Self-asserted source
Kousuke Nakano
grade
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Valence Band Engineering of Layered Bismuth Oxyhalides toward Stable Visible-Light Water Splitting: Madelung Site Potential Analysis

Journal of the American Chemical Society
2017-12-27 | Journal article
Part of ISSN: 0002-7863
Part of ISSN: 1520-5126
Source: Self-asserted source
Kousuke Nakano
grade
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Investigation into Structural Phase Transitions in Layered Titanium-Oxypnictides by a Computational Phonon Analysis

Inorganic Chemistry
2017-11-20 | Journal article
Contributors: Kousuke Nakano; Kenta Hongo; Ryo Maezono
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Hypervalent Bismuthides La3MBi5(M = Ti, Zr, Hf) and Related Antimonides: Absence of Superconductivity

Inorganic Chemistry
2017-05 | Journal article
Part of ISSN: 0020-1669
Part of ISSN: 1520-510X
Source: Self-asserted source
Kousuke Nakano
grade
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Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors

Scientific Reports
2016-09 | Journal article
Part of ISSN: 2045-2322
Source: Self-asserted source
Kousuke Nakano
grade
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Electrical Properties of Epitaxial Thin Films of Oxyhydrides ATiO3–xHx (A = Ba and Sr)

Chemistry of Materials
2015-09-22 | Journal article
Part of ISSN: 0897-4756
Part of ISSN: 1520-5002
Source: Self-asserted source
Kousuke Nakano
grade
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Superconductivity in LaPd2As2 with a collapsed 122 structure

Journal of Alloys and Compounds
2014-11 | Journal article
Part of ISSN: 0925-8388
Source: Self-asserted source
Kousuke Nakano
grade
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Superconducting properties of BaTi2Pn2O (Pn= Sb, Bi)

Physica C: Superconductivity and its Applications
2014-09 | Journal article
Part of ISSN: 0921-4534
Source: Self-asserted source
Kousuke Nakano
grade
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LaPd2Sb2: A pnictide superconductor with CaBe2Ge2 type structure

Journal of Alloys and Compounds
2014-01 | Journal article
Part of ISSN: 0925-8388
Source: Self-asserted source
Kousuke Nakano
grade
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Muon spin relaxation and electron/neutron diffraction studies of BaTi2(As1−xSbx)2O: Absence of static magnetism and superlattice reflections

Physical Review B
2013-12-06 | Journal article
Part of ISSN: 1098-0121
Part of ISSN: 1550-235X
Source: Self-asserted source
Kousuke Nakano
grade
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Hierarchically Porous Monoliths Based on N-Doped Reduced Titanium Oxides and Their Electric and Electrochemical Properties

Chemistry of Materials
2013-09-10 | Journal article
Part of ISSN: 0897-4756
Part of ISSN: 1520-5002
Source: Self-asserted source
Kousuke Nakano
grade
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TcEnhancement by Aliovalent Anionic Substitution in Superconducting BaTi2(Sb1-xSnx)2O

Journal of the Physical Society of Japan
2013-07-15 | Journal article
Part of ISSN: 0031-9015
Part of ISSN: 1347-4073
Source: Self-asserted source
Kousuke Nakano
grade
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Peer review (5 reviews for 1 publication/grant)

Review activity for Inorganic chemistry. (5)