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Theoretical Study on Function and Dynamics of Ubiquitous Hydrogen

Research Project

Project/Area Number 26248009
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionWaseda University

Principal Investigator

Nakai Hiromi  早稲田大学, 理工学術院, 教授 (00243056)

Co-Investigator(Kenkyū-buntansha) 安藤 耕司  東京女子大学, 現代教養学部, 教授 (90281641)
Research Collaborator IKABATA Yasuhiro  
ONO Junichi  
Project Period (FY) 2014-06-27 – 2019-03-31
Project Status Discontinued (Fiscal Year 2018)
Budget Amount *help
¥41,210,000 (Direct Cost: ¥31,700,000、Indirect Cost: ¥9,510,000)
Fiscal Year 2018: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2017: ¥8,840,000 (Direct Cost: ¥6,800,000、Indirect Cost: ¥2,040,000)
Fiscal Year 2016: ¥9,360,000 (Direct Cost: ¥7,200,000、Indirect Cost: ¥2,160,000)
Fiscal Year 2015: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Fiscal Year 2014: ¥7,410,000 (Direct Cost: ¥5,700,000、Indirect Cost: ¥1,710,000)
Keywordsユビキタス水素 / 量子化学計算 / 核・電子軌道理論 / 量子分子動力学法 / 分割統治型密度汎関数強束縛法 / プロトン束縛エネルギー / 自由エネルギー / プロトン親和力 / カチオン束縛エネルギー / プロトン移動
Outline of Final Research Achievements

Hydrogen ubiquitously exists in a wide variety of systems in various forms, and plays a vital role in material properties or biological functions through the dynamics and chemical reactions. The present study aimed to solve advanced problems for energy, environment, material, and biology with a focus on the “ubiquitous hydrogen”. The present study was based on the development of novel methods for efficiently analyzing the static and dynamical properties of hydrogen ions (protons) in large-scale systems, NOMO/DC-PP2 and DC-DFTB-MD, respectively. Using these methods, we clarified the microscopic mechanisms of proton dynamics essential for material properties or biological functions in many systems such as batteries and proteins. In addition, this project expanded into Grant-in-Aid for Scientific Research (S) in the last academic year as an extension of the research on photoreceptive proteins.

Academic Significance and Societal Importance of the Research Achievements

本研究では,どこにでも存在する水素(ユビキタス水素)に着目し,その形態・動態を独自の手法に基づいて理論的に解析することにより,環境科学,材料科学,生命科学などにおける複数の先端的な研究課題に対して統一的な観点から解明に迫った.その結果,各課題において分子・原子レベルでの詳細な知見が得られただけでなく,異分野で起こる一見全く異なる現象が,「ユビキタス水素」という共通概念を通じて互いに密接に関係していることが理論的に示された.本研究によって得られた知見は,様々な分野での材料開発や機能制御に直結するだけでなく,分野の垣根を越えた物性・機能に関する普遍的かつ包括的知見に繋がるものと期待される.

Report

(5 results)
  • 2018 Final Research Report ( PDF )
  • 2017 Annual Research Report
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • 2014 Annual Research Report
  • Research Products

    (195 results)

All 2018 2017 2016 2015 2014 Other

All Int'l Joint Research (1 results) Journal Article (60 results) (of which Int'l Joint Research: 4 results,  Peer Reviewed: 51 results,  Open Access: 9 results,  Acknowledgement Compliant: 9 results) Presentation (127 results) (of which Int'l Joint Research: 35 results,  Invited: 38 results) Book (5 results) Remarks (2 results)

  • [Int'l Joint Research] Universidad Nacional de Colombia(Colombia)

    • Related Report
      2016 Annual Research Report
  • [Journal Article] Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis2018

    • Author(s)
      Ishikawa Atsushi、Doi Toshiki、Nakai Hiromi
    • Journal Title

      Journal of Catalysis

      Volume: 357 Pages: 213-222

    • DOI

      10.1016/j.jcat.2017.11.018

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Hopping Brings Lattice Strain and High Catalytic Activity in Low Temperature Oxidative Coupling of Methane in an Electric Field2018

    • Author(s)
      S. Ogo, H. Nakatsubo, K. Iwasaki, A. Sato, K. Murakami, T. Yabe, A. Ishikawa, H. Nakai, Y. Sekine
    • Journal Title

      J. Phys. Chem. C

      Volume: 122 Issue: 4 Pages: 2089-2096

    • DOI

      10.1021/acs.jpcc.7b08994

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density2018

    • Author(s)
      Seino Junji、Kageyama Ryo、Fujinami Mikito、Ikabata Yasuhiro、Nakai Hiromi
    • Journal Title

      The Journal of Chemical Physics

      Volume: 148 Issue: 24 Pages: 241705-241705

    • DOI

      10.1063/1.5007230

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries2018

    • Author(s)
      Okoshi Masaki、Chou Chien-Pin、Nakai Hiromi
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 122 Issue: 9 Pages: 2600-2609

    • DOI

      10.1021/acs.jpcb.7b10589

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant2018

    • Author(s)
      Hayami Masao、Seino Junji、Nakai Hiromi
    • Journal Title

      The Journal of Chemical Physics

      Volume: 148 Issue: 11 Pages: 114109-114109

    • DOI

      10.1063/1.5016581

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume2018

    • Author(s)
      Krstic Predrag S.、Han Longtao、Irle Stephan、Nakai Hiromi
    • Journal Title

      Chemical Science

      Volume: 9 Issue: 15 Pages: 3803-3819

    • DOI

      10.1039/c8sc00667a

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model2018

    • Author(s)
      Tarumi Moto、Nakai Hiromi
    • Journal Title

      Chemical Physics Letters

      Volume: 700 Pages: 149-155

    • DOI

      10.1016/j.cplett.2018.04.006

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation2018

    • Author(s)
      Ikabata Yasuhiro、Aiba Risa、Iwanade Toru、Nishizawa Hiroaki、Wang Feng、Nakai Hiromi
    • Journal Title

      The Journal of Chemical Physics

      Volume: 148 Issue: 18 Pages: 184110-184110

    • DOI

      10.1063/1.5019805

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method2017

    • Author(s)
      Oyama Takuro、Ikabata Yasuhiro、Seino Junji、Nakai Hiromi
    • Journal Title

      Chemical Physics Letters

      Volume: 680 Pages: 37-43

    • DOI

      10.1016/j.cplett.2017.05.023

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Near-infrared Absorption of π-Stacking Columns Composed of Trioxotriangulene Neutral Radicals2017

    • Author(s)
      Yasuhiro Ikabata, Qi Wang, Takeshi Yoshikawa, Akira Ueda, Tsuyoshi Murata, Kazuki Kariyazono, Miki Moriguchi, Hiroshi Okamoto, Yasushi Morita, Hiromi Nakai
    • Journal Title

      npj Quantum Materials

      Volume: 2 Issue: 1 Pages: 1-7

    • DOI

      10.1038/s41535-017-0033-8

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electrocatalytic synthesis of ammonia by surface proton hopping2017

    • Author(s)
      Manabe R.、Nakatsubo H.、Gondo A.、Murakami K.、Ogo S.、Tsuneki H.、Ikeda M.、Ishikawa A.、Nakai H.、Sekine Y.
    • Journal Title

      Chemical Science

      Volume: 8 Issue: 8 Pages: 5434-5439

    • DOI

      10.1039/c7sc00840f

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters2017

    • Author(s)
      Deushi Fumiko、Ishikawa Atsushi、Nakai Hiromi
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 121 Issue: 28 Pages: 15272-15281

    • DOI

      10.1021/acs.jpcc.7b04526

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions2017

    • Author(s)
      Nakano Masahiko、Yoshikawa Takeshi、Hirata So、Seino Junji、Nakai Hiromi
    • Journal Title

      Journal of Computational Chemistry

      Volume: 38 Issue: 29 Pages: 2520-2527

    • DOI

      10.1002/jcc.24912

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations2017

    • Author(s)
      Nishimura Yoshifumi、Nakai Hiromi
    • Journal Title

      Journal of Computational Chemistry

      Volume: 39 Issue: 2 Pages: 105-116

    • DOI

      10.1002/jcc.25086

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations2017

    • Author(s)
      Sakti Aditya Wibawa、Nishimura Yoshifumi、Nakai Hiromi
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 14 Issue: 1 Pages: 351-356

    • DOI

      10.1021/acs.jctc.7b00855

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases2017

    • Author(s)
      Sakti Aditya Wibawa、Nishimura Yoshifumi、Chou Chien-Pin、Nakai Hiromi
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 122 Issue: 1 Pages: 33-40

    • DOI

      10.1021/acs.jpca.7b10664

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Efficient pole-search algorithm for dynamic polarizability: Towards alternative excited-state calculation for large systems2017

    • Author(s)
      H. Nakai, T. Yoshikawa1, Y. Nonaka
    • Journal Title

      J. Comput. Chem

      Volume: 38 Issue: 1 Pages: 7-14

    • DOI

      10.1002/jcc.24507

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Relativistic frozen core potential scheme with relaxation of core electrons2017

    • Author(s)
      Y. Nakajima, J. Seino, M. Hayami, H. Nakai
    • Journal Title

      Chem. Phys. Lett.

      Volume: 663 Pages: 97-103

    • DOI

      10.1016/j.cplett.2016.09.069

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions2017

    • Author(s)
      M. Okoshi, Y. Yamada, S. Komaba, A. Yamada, H. Nakai
    • Journal Title

      J. Electrochem. Soc.

      Volume: 164 Issue: 2 Pages: A54-A60

    • DOI

      10.1149/2.0211702jes

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (I): The unrestricted approach2017

    • Author(s)
      M. Nakano, J. Seino, H. Nakai
    • Journal Title

      Int. J. Quantum Chem

      Volume: 117 Issue: 10 Pages: 25356-25364

    • DOI

      10.1002/qua.25356

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water2017

    • Author(s)
      A. W. Sakti, Y. Nishimura, H. Nakai
    • Journal Title

      J. Phys. Chem. B

      Volume: 121 Issue: 6 Pages: 1362-1371

    • DOI

      10.1021/acs.jpcb.6b10659

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Systematic investigation of thermodynamic properties of amine solvents for CO2 chemical absorption Using the cluster-continuum model2017

    • Author(s)
      K. Teranishi, A. Ishikawa, H. Sato, H. Nakai
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 90 Issue: 4 Pages: 451-460

    • DOI

      10.1246/bcsj.20160375

    • NAID

      130006770731

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Unveiling a new aspect of simple arylboronic esters: long-lived room-temperature phosphorescence from heavy-atom-free molecules2017

    • Author(s)
      Y. Shoji, Y. Ikabata, Q. Wang, D. Nemoto, A. Sakamoto, N. Tanaka, J. Seino, H. Nakai, T. Fukushima
    • Journal Title

      Journal of the American Chemical Society

      Volume: 139 Issue: 7 Pages: 2728-2733

    • DOI

      10.1021/jacs.6b11984

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Development of spin-dependent relativistic open-shell Hartree-Fock theory with time-reversal symmetry (II): The restricted open-shell approach2017

    • Author(s)
      M. Nakano, Nakamura, J. Seino, H. Nakai
    • Journal Title

      Int. J. Quantum Chem

      Volume: 117 Issue: 10 Pages: 25366-25378

    • DOI

      10.1002/qua.25366

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Universal formulation of second-order generalized Møller-Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian2017

    • Author(s)
      M. Nakano, Nakamura, J. Seino, H. Nakai
    • Journal Title

      Chem. Phys. Lett.

      Volume: 675 Pages: 137-144

    • DOI

      10.1016/j.cplett.2017.03.027

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level2017

    • Author(s)
      H. Nakai, T. Yoshikawa
    • Journal Title

      J. Chem. Phys.

      Volume: 146 Issue: 12 Pages: 124123-124135

    • DOI

      10.1063/1.4978952

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential2016

    • Author(s)
      Atsushi Ishikawa, Hiromi Nakai
    • Journal Title

      Chemical Physics Letters

      Volume: 650 Pages: 159-164

    • DOI

      10.1016/j.cplett.2016.03.004

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Implementation of analytical energy gradient of spin-dependent relativistic scheme based on infinite-order Douglas-Kroll-Hess Hamiltonian with local unitary transformation2016

    • Author(s)
      Y. Nakajima, J. Seino, H. Nakai
    • Journal Title

      J. Chem. Theory Comput

      Volume: 12 Issue: 5 Pages: 2181-2190

    • DOI

      10.1021/acs.jctc.5b00928

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: a simulated phase estimation study2016

    • Author(s)
      L. Veis, J. Visnak, H. Nishizawa, H. Nakai, J. Pittner
    • Journal Title

      Int. J. Quantum Chem

      Volume: 116 Issue: 18 Pages: 1328-1336

    • DOI

      10.1002/qua.25176

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Three Pillars for Realizing Quantum Mechanical Molecular Dynamics Simulations of Huge Systems: Divide-and-Conquer, Density Functional Tight-Binding, and Massively Parallel Computation2016

    • Author(s)
      H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, H. Nakai
    • Journal Title

      J. Comput. Chem.

      Volume: 37 Issue: 21 Pages: 1983-1992

    • DOI

      10.1002/jcc.24419

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules2016

    • Author(s)
      A. Ishikawa, M. Kamata, H. Nakai
    • Journal Title

      Chem. Phys. Lett.

      Volume: 655-656 Pages: 103-109

    • DOI

      10.1016/j.cplett.2016.05.041

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Assessment of self-consistent field convergence in spin-dependent relativistic calculations2016

    • Author(s)
      M. Nakano, J. Seino, H. Nakai
    • Journal Title

      Chem. Phys. Lett.

      Volume: 657 Pages: 65-71

    • DOI

      10.1016/j.cplett.2016.05.047

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Informatics-based energy fitting scheme for correlation energy at complete basis set limit2016

    • Author(s)
      J. Seino, H. Nakai
    • Journal Title

      J. Comput. Chem.

      Volume: 37 Issue: 25 Pages: 2304-2315

    • DOI

      10.1002/jcc.24455

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies2016

    • Author(s)
      Y. Tsukamoto, Y. Ikabata, J. Romero, A. Reyes, H. Nakai
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 18 Issue: 39 Pages: 27422-27431

    • DOI

      10.1039/c6cp03786k

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Computational Chemistry Studies on CO<sub>2</sub> Chemical Absorption Technique: Challenge on Energy and Environmental Issue2016

    • Author(s)
      寺西 慶, 石川 敦之, 中井 浩巳
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 15 Issue: 2 Pages: A15-A29

    • DOI

      10.2477/jccj.2016-0010

    • NAID

      130005259611

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nuclear Orbital Energy in Nuclear Orbital plus Molecular Orbital Method and Proton Binding Energy Calculation2016

    • Author(s)
      五十幡 康弘, 中井 浩巳
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 15 Issue: 5 Pages: 148-154

    • DOI

      10.2477/jccj.2016-0011

    • NAID

      130006892695

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 量子化学計算情報を記述子とした機械学習に基づく反応予測手法の開発” (Development of reaction prediction scheme based on machine learning with quantum chemical descriptors)2016

    • Author(s)
      藤波 美起登, 清野 淳司, 中井 浩巳
    • Journal Title

      J. Comput. Chem. Jpn.

      Volume: 15 Issue: 3 Pages: 63-65

    • DOI

      10.2477/jccj.2016-0040

    • NAID

      130005249580

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Implementation of efficient two-component relativistic method using local unitary transformation to GAMESS program2016

    • Author(s)
      Y. Nakajima, J. Seino, M. W. Schmidt, H. Nakai
    • Journal Title

      J. Comput. Chem. Jpn

      Volume: 15 Issue: 3 Pages: 68-70

    • DOI

      10.2477/jccj.2016-0029

    • NAID

      130005420858

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Divide-and-conquer-type density-functional tight-binding simulations of proton diffusion in a bulk water system”2016

    • Author(s)
      H. Nakai, A. W. Sakti, Y. Nishimura
    • Journal Title

      J. Phys. Chem. B

      Volume: 120 (1) Issue: 1 Pages: 217-221

    • DOI

      10.1021/acs.jpcb.5b12439

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules2015

    • Author(s)
      A. Ishikawa, H. Nakai
    • Journal Title

      Chem. Phys. Letters

      Volume: 624 Pages: 6-11

    • DOI

      10.1016/j.cplett.2015.01.054

    • Related Report
      2015 Annual Research Report 2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Revisiting the extrapolation of correlation energies to complete basis set limit2015

    • Author(s)
      M. Okoshi, T. Atsumi, H. Nakai
    • Journal Title

      J. Comput. Chem

      Volume: 36 (14) Issue: 14 Pages: 1075-1082

    • DOI

      10.1002/jcc.23896

    • Related Report
      2015 Annual Research Report 2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A divide-and-conquer method with approximate Fermi levels for parallel computations2015

    • Author(s)
      Takeshi Yoshikawa and Hiromi Nakai
    • Journal Title

      Theoretical and Computational Chemistry

      Volume: - Issue: 5 Pages: 53-64

    • DOI

      10.1007/s00214-015-1650-6

    • Related Report
      2015 Annual Research Report 2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions2015

    • Author(s)
      M. Hayami, J. Seino, H. Nakai
    • Journal Title

      J. Chem. Phys

      Volume: 142 (20) Issue: 20 Pages: 204110-204123

    • DOI

      10.1063/1.4921541

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical analysis of the oxidation potentials of organic electrolyte solvents2015

    • Author(s)
      M. Okoshi, A. Ishikawa, Y. Kawamura, H. Nakai
    • Journal Title

      ECS Electrochemistry Letter

      Volume: 4 (9) Issue: 9 Pages: A103-A105

    • DOI

      10.1149/2.0051509eel

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study of extremely long yet stable carbon-carbon bonds: Effect of attractive 8729;8729;8729;H interactions and small radical stabilization of diamondoids2015

    • Author(s)
      D. Cho, K. Y. Ikabata, T. Yoshikawa, J. Y. Lee, H. Nakai
    • Journal Title

      Bull. Chem. Soc. Jpn

      Volume: 88 (10) Issue: 12 Pages: 1636-1641

    • DOI

      10.1246/bcsj.20150264

    • NAID

      130005113817

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units2015

    • Author(s)
      Takeshi Yoshikawa and Hiromi Nakai
    • Journal Title

      Journal of Computational Chemistry

      Volume: 36 Issue: 3 Pages: 164-170

    • DOI

      10.1002/jcc.23782

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Linearity Condition for Orbital Energies in Density Functional Theory(V): Extension to Excited State Calculations2015

    • Author(s)
      Yutaka Imamura, Kensei Suzuki, Takeshi Iizuka, Hiromi Nakai
    • Journal Title

      Chemical Physics Letters

      Volume: 618 Pages: 30-36

    • DOI

      10.1016/j.cplett.2014.10.065

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Local Response Dispersion Method in Periodic Systems: Implementation and Assessment2015

    • Author(s)
      Yasuhiro Ikabata, Yusuke Tsukamoto, Yutaka Imamura, Hiromi Nakai
    • Journal Title

      Journal of Computational Chemistry

      Volume: 36 Issue: 5 Pages: 303-311

    • DOI

      10.1002/jcc.23807

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals2015

    • Author(s)
      Daeheum Cho, Kyoung Chul Ko, Yasuhiro Ikabata, Kazufumi Wakayama, Takeshi Yoshikawa, Hiromi Nakai and Jin Yong Lee
    • Journal Title

      The Journal of Chemical Physics

      Volume: 142 Issue: 2 Pages: 024318-024318

    • DOI

      10.1063/1.4905561

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Large-scale two-component relativistic quantum-chemical theory: Combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the divide-and-conquer method2015

    • Author(s)
      Junji Seino and Hiromi Nakai
    • Journal Title

      International Journal of Quantum Cheistry (Special issue: Theoretical Chemistry in Japan)

      Volume: 115 Issue: 5 Pages: 253-257

    • DOI

      10.1002/qua.24758

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Local response dispersion method: a density-dependent dispersion correction for density functional theory2015

    • Author(s)
      Y. Ikabata, H. Nakai
    • Journal Title

      Int. J. Quant. Chem. (Perspective)

      Volume: 115 Issue: 5 Pages: 309-324

    • DOI

      10.1002/qua.24786

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Path integral Monte Carlo study of hydrogen tunneling effect on dielectric properties of molecular crystal 5-Bromo-9-hydroxyphenalenone2015

    • Author(s)
      H. Otaki, K. Ando
    • Journal Title

      Chem. Phys.

      Volume: 446 Pages: 118-126

    • DOI

      10.1016/j.chemphys.2014.11.013

    • NAID

      120005853249

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multi-configurational wave function2014

    • Author(s)
      M. Okoshi, H. Nakai
    • Journal Title

      J. Comput. Chem.

      Volume: 35 Issue: 20 Pages: 1473-1480

    • DOI

      10.1002/jcc.23617

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Extension of accompanying coordinate expansion and recurrence relation method for general contraction basis sets2014

    • Author(s)
      Masao Hayami, Junji Seino, and Hiromi Nakai
    • Journal Title

      Journal of Computational Chemistry

      Volume: 35 Issue: 20 Pages: 1517-1527

    • DOI

      10.1002/jcc.23646

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Theoretical Study on Excess-Electron Transfer in DNA Based on the Marcus Theory2014

    • Author(s)
      Y. Takada, M. Okoshi, M. Hoshino, A. Ishikawa, M. Ishikawa, H. Nakai
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 13 Issue: 4 Pages: 242-249

    • DOI

      10.2477/jccj.2014-0011

    • NAID

      130004694031

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model2014

    • Author(s)
      H. Nakai, A. Ishikawa
    • Journal Title

      J. Chem. Phys.

      Volume: 141 Issue: 17 Pages: 174106-174106

    • DOI

      10.1063/1.4900629

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] キャリアイオンの脱溶媒和過程の理論的解析2014

    • Author(s)
      大越昌樹、中井浩巳
    • Journal Title

      Electrochemistry

      Volume: 82 Pages: 1098-1101

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Molecular Dynamics Simulation of Liquid Para-Hydrogen by Nuclear and Electron Wave Packet Approach2014

    • Author(s)
      K. Hyeon-Deuk, K. Ando
    • Journal Title

      J. Chem. Phys.

      Volume: 140 Issue: 17

    • DOI

      10.1063/1.4874635

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Mixed quantal-semiquantal dynamics with stochastic particles for backreaction2014

    • Author(s)
      K. Ando
    • Journal Title

      J. Chem. Phys.

      Volume: 141 Issue: 14

    • DOI

      10.1063/1.4897532

    • NAID

      120005512251

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Correlations of Intra- and Intermolecular Dynamics and Structure in Liquid para -Hydrogen2014

    • Author(s)
      K. Hyeon-Deuk, K. Ando
    • Journal Title

      Physical Review B

      Volume: 90 Issue: 16

    • DOI

      10.1103/physrevb.90.165132

    • NAID

      120005511087

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] 元素戦略のための相対論的量子化学2018

    • Author(s)
      中井浩巳
    • Organizer
      MEXT-JST 元素戦略合同シンポジウム ~元素戦略研究の歩みと今後~
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 電子実験ノートとAIの連携で生まれるもの2018

    • Author(s)
      中井浩巳
    • Organizer
      日本化学会 第98春季年会 特別企画「研究記録作成の重要性とアカデミアでの電子実験ノート活用の提案」
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Chemical Reaction Simulations treated by Linear-Scaling Divide-and-Conquer type Density-Functional based Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method2017

    • Author(s)
      Hiromi Nakai
    • Organizer
      253rd ACS National Meeting & Exposition
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Large-Scale Chemical Reaction Simulations by Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Method2017

    • Author(s)
      Hiromi Nakai
    • Organizer
      2017 Korea-Japan Molecular Science Symposium ‘Frontiers in Molecular Science: Structure, Dynamics, and Function of Molecules and Complexes’
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method2017

    • Author(s)
      Hiromi Nakai
    • Organizer
      17th International Conference on Density-Functional Theory and its Applications (DFT2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Chemical Reaction Simulations on CO2 Chemical Absorption Process2017

    • Author(s)
      Hiromi Nakai
    • Organizer
      11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum Chemistry Meets Artificial Intelligence2017

    • Author(s)
      Hiromi Nakai
    • Organizer
      Eighth Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 8)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] インフォマティクスとの融合による理論化学研究の推進2017

    • Author(s)
      中井浩巳
    • Organizer
      日本化学会関東支部主催講演会「マテリアルズ・インフォマティクスとAIを用いたものづくり」
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] データ科学は理論化学に何をもたらすか2017

    • Author(s)
      中井浩巳
    • Organizer
      日本コンピュータ化学会2017秋季年会プレシンポジウム
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] ナノスケール化学反応系に対する分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)シミュレーション2016

    • Author(s)
      中井浩巳
    • Organizer
      第30回分子シミュレーション討論会
    • Place of Presentation
      大阪大学豊中キャンパス(大阪)
    • Year and Date
      2016-11-30
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Theoretical study on CO2 chemical absorption process2016

    • Author(s)
      H. Nakai
    • Organizer
      Thai-Japan Symposium in Chemistry
    • Place of Presentation
      Chiang Mai, Thailand
    • Year and Date
      2016-11-14
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Recent Advances of DC-DFTB-K Program2016

    • Author(s)
      H. Nakai
    • Organizer
      International CECAM-Workshop~Approximate quantum methods in the ab initio world
    • Place of Presentation
      Beijing Computational Science Research Center (CSRC), Beijing, China
    • Year and Date
      2016-11-06
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Divide-and-conquer density-functional tight-binding molecular-dynamics (DC-DFTB-MD) simulations for nano-scale chemical reaction systems2016

    • Author(s)
      H. Nakai
    • Organizer
      Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex System
    • Place of Presentation
      Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, Japan
    • Year and Date
      2016-10-26
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Development of divide-and-conquer type density-functional tight-binding molecular dynamics (DC-DFTB-MD) method and its applications to chemical reaction simulations of large systems2016

    • Author(s)
      H. Nakai
    • Organizer
      The 2016 Conference of Theory and Application of Computational Chemistry (TACC2016)
    • Place of Presentation
      Seattle, Washington, USA
    • Year and Date
      2016-08-28
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Linear-scaling method for nonlocal excited states by dynamical polarizability computations2016

    • Author(s)
      H. Nakai
    • Organizer
      9th Congress of the International Society for Theoretical Chemical Physics(ISTCP-IX)
    • Place of Presentation
      Grand Forks, North Dakota, USA
    • Year and Date
      2016-07-17
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Harmonic solvation model (HSM) to evaluate condensed-phase thermochemistry by quantum chemical calculation2016

    • Author(s)
      H. Nakai
    • Organizer
      2016 Canadian Symposium on Theoretical and Computational Chemistry (CSTCC2016)
    • Place of Presentation
      Regina, Canada
    • Year and Date
      2016-07-10
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Nuclear orbital plus molecular orbital (NOMO) theory: Overview and recent progress2016

    • Author(s)
      H. Nakai
    • Organizer
      9th Workshop on Mathematical Methods for Ab Initio Quantum Chemistry (MMAIQC 9)
    • Place of Presentation
      Nice, France
    • Year and Date
      2016-07-05
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Computational study on CO2 chemical absorption process2016

    • Author(s)
      H. Nakai
    • Organizer
      2016 International Congress for Innovation in Chemistry (PERCH-CIC Congress IX)
    • Place of Presentation
      Pattaya, Thailand
    • Year and Date
      2016-06-26
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 調和溶媒和モデルへの非調和性の導入2016

    • Author(s)
      今井みの莉
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-27
    • Related Report
      2015 Annual Research Report
  • [Presentation] 量子化学計算と機械学習を利用した有機化学反応予測手法の開発2016

    • Author(s)
      藤波美起
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-27
    • Related Report
      2015 Annual Research Report
  • [Presentation] 相対論的量子化学計算の高精度化・高効率化を目指した群知能によるパラメータ自動最適化手法の開発2016

    • Author(s)
      清野淳司
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-27
    • Related Report
      2015 Annual Research Report
  • [Presentation] 動的分極率を用いた高速な分割統治型非局所励起状態計算手法の開発2016

    • Author(s)
      吉川武司
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-27
    • Related Report
      2015 Annual Research Report
  • [Presentation] 周期表を網羅する線形スケーリングな相対論的量子2016

    • Author(s)
      中井浩巳
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-25
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 相対論的密度汎関数理論のための交換相関汎関数2016

    • Author(s)
      大山拓郎
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-25
    • Related Report
      2015 Annual Research Report
  • [Presentation] NO還元反応におけるRh触媒のサイズ効果に関する理論的研究2016

    • Author(s)
      出牛史子
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-25
    • Related Report
      2015 Annual Research Report
  • [Presentation] 周期的境界条件を取り込んだ埋め込みクラスターモデルの開発2016

    • Author(s)
      平井貴裕
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-25
    • Related Report
      2015 Annual Research Report
  • [Presentation] 2成分相対論に基づく励起状態計算のプログラム実装と応用計算2016

    • Author(s)
      平賀健太
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-25
    • Related Report
      2015 Annual Research Report
  • [Presentation] チタン中の合金元素近傍の局所格子歪と化学結2016

    • Author(s)
      森永正彦
    • Organizer
      日本金属学会2016年春期(第158回)講演大会
    • Place of Presentation
      大阪
    • Year and Date
      2016-03-24
    • Related Report
      2015 Annual Research Report
  • [Presentation] Entropy barrier in potential energy curve: a quantum chemical study2016

    • Author(s)
      石川敦之
    • Organizer
      日本化学会第96春季年会 (2016)
    • Place of Presentation
      同志社大学京田辺キャンパス
    • Year and Date
      2016-03-24
    • Related Report
      2015 Annual Research Report
  • [Presentation] 金属ナノ粒子によるCO酸化反応に関する理論的研究: CO被覆率及び担体効果に関する検討2016

    • Author(s)
      石川敦之
    • Organizer
      第117回触媒討論会
    • Place of Presentation
      大阪
    • Year and Date
      2016-03-22
    • Related Report
      2015 Annual Research Report
  • [Presentation] Development of linear-scaling divide-and-conquer based density-functional tight-binding (DC-DFTB) method suitable for massively parallel computatio2016

    • Author(s)
      Hiromi Nakai
    • Organizer
      Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7)
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2016-01-27
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Application of divide-and-conquer type density-functional tight-binding simulation for proton diffusion in bulk water system2016

    • Author(s)
      Aditya Wibawa Sakti
    • Organizer
      Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7)
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2016-01-27
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Implementation of efficient infinite-order two-component relativistic scheme into GAMES2016

    • Author(s)
      Yuya Nakajima
    • Organizer
      Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7)
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2016-01-27
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Efficient Evaluation of Electron Repulsion Integral and its Derivative for Molecules Including Heavy Elements2016

    • Author(s)
      Masao Hayami
    • Organizer
      Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC 7)
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2016-01-25
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 材料機能設計における電子論計算の限界とこれから2016

    • Author(s)
      中井浩巳
    • Organizer
      第2回元素戦略プロジェクト・大型研究施設連携シンポジウム
    • Place of Presentation
      東京
    • Year and Date
      2016-01-21
    • Related Report
      2015 Annual Research Report
  • [Presentation] Chemical reaction simulations of large systems2016

    • Author(s)
      H. Nakai
    • Organizer
      VISTEC Symposium on Novel Chemistry and Engineering
    • Place of Presentation
      Rayong, Thailand
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 分割統治(DC)法の理論と応用2016

    • Author(s)
      中井浩巳
    • Organizer
      近畿化学協会コンピュータ化学部会例会(講演会)
    • Place of Presentation
      大阪産業創造館(大阪)
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] 理論化学の最近の発展~個人的な視点から2016

    • Author(s)
      中井浩巳
    • Organizer
      東北大学 理学部化学教室 一般雑誌会
    • Place of Presentation
      東北大学(仙台)
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Development of massive parallel code for quantum mechanical molecular dynamics simulations: DC-DFTB-K program2015

    • Author(s)
      Yoshifumi Nishimura
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
    • Place of Presentation
      Hawaii, USA
    • Year and Date
      2015-12-19
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantum chemistry calculation for condensed-phase free energy: application to chemical reactions in solution2015

    • Author(s)
      Atsushi Ishikawa
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
    • Place of Presentation
      Hawaii, USA
    • Year and Date
      2015-12-18
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Density-dependent dispersion correction for density functional theory: local response dispersion approach2015

    • Author(s)
      Yasuhiro Ikabata
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
    • Place of Presentation
      Hawaii, USA
    • Year and Date
      2015-12-17
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical and experimental investigations on near-infrared absorption of trioxotriangulene derivatives with pi-stacked columnar structures2015

    • Author(s)
      Qi Wang
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
    • Place of Presentation
      Hawaii, USA
    • Year and Date
      2015-12-17
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical Study on the Mechanisms of the Selective Fluorescence of PicoGreen2015

    • Author(s)
      Masaki Okosh
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
    • Place of Presentation
      Hawaii, USA
    • Year and Date
      2015-12-16
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Accurate two-component relativistic theory based on local unitary transformation and frozen potential schemes for large molecules including heavy elements2015

    • Author(s)
      Junji Seino
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
    • Place of Presentation
      Hawaii, USA
    • Year and Date
      2015-12-16
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Geometries and molecular properties of heavy main-group molecules based on two-component relativistic scheme2015

    • Author(s)
      Yuya Nakajima
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
    • Place of Presentation
      Hawaii, USA
    • Year and Date
      2015-12-16
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Development of linear-scaling excited-state calculations: divide-and-conquer approaches2015

    • Author(s)
      Hiromi Nakai
    • Organizer
      The International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
    • Place of Presentation
      Hawaii, USA
    • Year and Date
      2015-12-15
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] ナノ・生体系の反応制御と化学反応ダイナミクス2015

    • Author(s)
      中井浩巳
    • Organizer
      第6回CMSI研究会
    • Place of Presentation
      東京大学本郷キャンパス小柴ボール
    • Year and Date
      2015-12-08
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法によるプロトン拡散シミュレーション2015

    • Author(s)
      西村好史
    • Organizer
      第6回CMSI研究会
    • Place of Presentation
      東京大学本郷キャンパス小柴ボール
    • Year and Date
      2015-12-07
    • Related Report
      2015 Annual Research Report
  • [Presentation] Development of linear-scaling divide-and-conquer density-functional tight-binding program: massively parallel DC-DFTB calculations on the K computer2015

    • Author(s)
      Yoshifumi Nishimura
    • Organizer
      5th International Workshop on Massively Parallel Programming Now in Quantum Chemistry and Physics - Toward exascale computing
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      2015-11-27
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 理論計算は触媒設計にどのように役に立つか?: 原理とケーススタディ2015

    • Author(s)
      石川敦之
    • Organizer
      石油学会JPIJS関東地区討論会
    • Place of Presentation
      早稲田大学
    • Year and Date
      2015-11-26
    • Related Report
      2015 Annual Research Report
  • [Presentation] ナノスケール化学反応系に対する分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)シミュレーション2015

    • Author(s)
      西村好史
    • Organizer
      第2回電子状態理論シンポジウム
    • Place of Presentation
      早稲田大学
    • Year and Date
      2015-11-07
    • Related Report
      2015 Annual Research Report
  • [Presentation] 周期表を網羅する効率的な相対論的量子化学計算2015

    • Author(s)
      中嶋裕也
    • Organizer
      第2回電子状態理論シンポジウム
    • Place of Presentation
      早稲田大学
    • Year and Date
      2015-11-07
    • Related Report
      2015 Annual Research Report
  • [Presentation] 理論開発とプログラム開発2015

    • Author(s)
      中井浩巳
    • Organizer
      第2回電子状態理論シンポジウム
    • Place of Presentation
      早稲田大学
    • Year and Date
      2015-11-07
    • Related Report
      2015 Annual Research Report
  • [Presentation] 化学反応シミュレーションによるCO2分離回収のためのアミン溶液の探索(hp140164)2015

    • Author(s)
      中井浩巳
    • Organizer
      第2回HPCI利用研究課題成果報告会
    • Place of Presentation
      日本科学未来館
    • Year and Date
      2015-10-26
    • Related Report
      2015 Annual Research Report
  • [Presentation] CO2分離・回収に用いるアミンの熱力学計算:高精度量子化学計算による検討2015

    • Author(s)
      寺西慶
    • Organizer
      第5回CSJ化学フェスタ2015
    • Place of Presentation
      タワーホール船堀
    • Year and Date
      2015-10-15
    • Related Report
      2015 Annual Research Report
  • [Presentation] Development of linear-scaling divide-and-conquer DFTB method: Massively parallel DC-DFTB calculations on the K computer2015

    • Author(s)
      Yoshifumi Nishimura
    • Organizer
      Development of next generation accurate approximate DFT/B methods - Flagship workshop and tutorial
    • Place of Presentation
      Bremen, Germany
    • Year and Date
      2015-10-14
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] インフォマティクス技術を用いた完全基底関数極限における電子相関エネルギーの評価2015

    • Author(s)
      清野淳司
    • Organizer
      第38回ケモインフォマティクス討論会(旧情報化学討論会)
    • Place of Presentation
      東京大学山上会館大会議室
    • Year and Date
      2015-10-13
    • Related Report
      2015 Annual Research Report
  • [Presentation] Development of linear-scaling divide-and-conquer DFTB method2015

    • Author(s)
      Hiromi Nakai
    • Organizer
      Development of next generation accurate approximate DFT/B methods - Flagship workshop and tutorial
    • Place of Presentation
      Bremen, Germany
    • Year and Date
      2015-10-13
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 機械学習による完全基底関数極限における電子相関エネルギーの推定2015

    • Author(s)
      清野淳司
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] ナノスケール化学反応系に対する分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)シミュレーション2015

    • Author(s)
      西村好史
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 凍結内殻ポテンシャル法の拡張:内殻軌道緩和の考慮2015

    • Author(s)
      中嶋裕也
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 量子化学計算による気体の溶解度:調和溶媒和モデルによる検討2015

    • Author(s)
      石川敦之
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 動的分極率を用いた非局所励起状態計算手法の開発:密度汎関数理論によるアプローチ2015

    • Author(s)
      吉川武司
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 動的分極率を用いた非局所励起状態計算手法の開発:波動関数理論によるアプローチ2015

    • Author(s)
      吉原詢也
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 金属ナノ粒子上での吸着活性化への担体効果に関する理論的研究2015

    • Author(s)
      出牛史子
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] Divide and Conquer type Density Functional based Tight Binding Molecular Dynamics (DC-DFTB-MD) Simulation of Proton Transfer in Bulk Water System2015

    • Author(s)
      Aditya Wibawa Sakti
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] 局所応答分散力(LRD)法に基づく分極型力場の開発2015

    • Author(s)
      若山和史
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Annual Research Report
  • [Presentation] ovel Quantum Chemical Approach for Condensed-Phase Thermochemistry: Proposal and Applications of Harmonic Solvation Model (HSM)2015

    • Author(s)
      Hiromi Nakai
    • Organizer
      Frontiers in Molecular Science: Structure, Dynamics, and Function of Molecules and Complexes
    • Place of Presentation
      Busan, Korea
    • Year and Date
      2015-07-15
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Overall linear-scaling two-component relativistic scheme and its extension to molecular properties2015

    • Author(s)
      Junji Seino
    • Organizer
      Satellite Symposium of ICQC 2015 "Novel computational methods for quantitative electronic structure calculations"
    • Place of Presentation
      神戸大学統合研究拠点コンベンションホール
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] Quantum chemical approach for condensed-phase thermochemistry : a harmonic solvation model2015

    • Author(s)
      Atsushi Ishikawa
    • Organizer
      Satellite Symposium of ICQC 2015 "Novel computational methods for quantitative electronic structure calculations"
    • Place of Presentation
      神戸大学統合研究拠点コンベンションホール
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] Development of an Efficient Computational Method for Proton Binding Energi2015

    • Author(s)
      Yasuhiro Ikabata
    • Organizer
      Satellite Symposium of ICQC 2015 "Novel computational methods for quantitative electronic structure calculations"
    • Place of Presentation
      神戸大学統合研究拠点コンベンションホール
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] Recent advances in divide-and-conquer density-functional tight-binding molecular dynamics simulations2015

    • Author(s)
      Yoshifumi Nishimura
    • Organizer
      Satellite Symposium of ICQC 2015 "Novel computational methods for quantitative electronic structure calculations"
    • Place of Presentation
      神戸大学統合研究拠点コンベンションホール
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] A divide-and-conquer method with approximate Fermi levels for parallel computations2015

    • Author(s)
      Takeshi Yoshikawa
    • Organizer
      Satellite Symposium of ICQC 2015 "Novel computational methods for quantitative electronic structure calculations"
    • Place of Presentation
      神戸大学統合研究拠点コンベンションホール
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] Rapid algorithms of electron repulsion integral for heavy-element systems2015

    • Author(s)
      Masao Hayami
    • Organizer
      Satellite Symposium of ICQC 2015 "Novel computational methods for quantitative electronic structure calculations"
    • Place of Presentation
      神戸大学統合研究拠点コンベンションホール
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] Development of Linear-Scaling Two-Component Relativistic Method with a Small Prefactor2015

    • Author(s)
      Hiromi Nakai
    • Organizer
      New Frontiers of Relativistic Quantum Chemistry (RQC2015: ICQC-2015 Satellite)
    • Place of Presentation
      Beijing, China
    • Year and Date
      2015-06-14
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum Chemical Approach for Condensed-Phase Thermochemistry: Harmonic Solvation Model (HSM)2015

    • Author(s)
      Hiromi Nakai
    • Organizer
      Recent advances in electronic structure theory (RAEST2015: ICQC-2015 Satellite)
    • Place of Presentation
      Nanjing, China
    • Year and Date
      2015-06-04
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] valuation of oxidation potentials of organic electrolyte solvents with highly accurate quantum chemical models for condensed-phase systems2015

    • Author(s)
      Masaki Okoshi
    • Organizer
      Recent advances in electronic structure theory (RAEST2015: ICQC-2015 Satellite)
    • Place of Presentation
      Nanjing, China
    • Year and Date
      2015-06-03
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Photo-absorption property investigation of π-stacked trioxotriangulene derivatives2015

    • Author(s)
      Qi Wang
    • Organizer
      Recent advances in electronic structure theory (RAEST2015: ICQC-2015 Satellite)
    • Place of Presentation
      Nanjing, China
    • Year and Date
      2015-06-03
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 大規模・高精度相対論的量子化学計算手法の開発:元素戦略の理論基盤確立を目指して2015

    • Author(s)
      清野淳司
    • Organizer
      日本コンピュータ化学会2015春季年会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-05-28
    • Related Report
      2015 Annual Research Report
  • [Presentation] 分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法の最近の展開2015

    • Author(s)
      西村好史
    • Organizer
      日本コンピュータ化学会2015春季年会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-05-28
    • Related Report
      2015 Annual Research Report
  • [Presentation] 量子化学計算による気体分子の溶解度:調和溶媒和モデルによる検討2015

    • Author(s)
      石川敦之
    • Organizer
      日本コンピュータ化学会2015春季年会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-05-28
    • Related Report
      2015 Annual Research Report
  • [Presentation] Koopmansの定理と時間反転対称性を同時に考慮した相対論的開殻Hartree-Fock法2015

    • Author(s)
      中村亮太
    • Organizer
      日本コンピュータ化学会2015春季年会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-05-28
    • Related Report
      2015 Annual Research Report
  • [Presentation] 陽電子消滅に関する理論的研究:γ線スペクトル半値幅の系統的解析2015

    • Author(s)
      岩撫徹
    • Organizer
      日本コンピュータ化学会2015春季年会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-05-28
    • Related Report
      2015 Annual Research Report
  • [Presentation] 分割統治型自己無撞着場計算における収束性の改善2015

    • Author(s)
      吉川武司
    • Organizer
      日本コンピュータ化学会2015春季年会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-05-28
    • Related Report
      2015 Annual Research Report
  • [Presentation] Kramers制限を課した相対論的開殻Hartree-Fock法の開発2015

    • Author(s)
      中野匡彦
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学会館
    • Year and Date
      2015-05-22
    • Related Report
      2015 Annual Research Report
  • [Presentation] 重原子化合物の構造最適化計算のための高速な電子反撥積分の微分計算アルゴリズムの開発2015

    • Author(s)
      速水雅生
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学会館
    • Year and Date
      2015-05-21
    • Related Report
      2015 Annual Research Report
  • [Presentation] 大規模系に対するプロトン束縛エネルギー計算手法の開発とその応用2015

    • Author(s)
      五十幡康弘
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学会館
    • Year and Date
      2015-05-20
    • Related Report
      2015 Annual Research Report
  • [Presentation] 核・電子軌道法による陽電子消滅γ線スペクトルの系統的解析2015

    • Author(s)
      岩撫徹
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学会館
    • Year and Date
      2015-05-20
    • Related Report
      2015 Annual Research Report
  • [Presentation] Novel Approach for Condensed-Phase Thermochemistry: Proposal and Applications of Harmonic Solvation Model (HSM)2015

    • Author(s)
      Hiromi Nakai
    • Organizer
      Mini-symposium at Sungkyunkwan University (SKKU)
    • Place of Presentation
      Suwon, Korea
    • Year and Date
      2015-04-22
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 時間反転対称性を利用した新規相対論的開殻Hartree-Fock法の開発:KUHF法2015

    • Author(s)
      中野匡彦、清野淳司、中井浩巳
    • Organizer
      日本化学会 第95春季年会 (2015)
    • Place of Presentation
      日本大学 理工学部船橋キャンパス/薬学部
    • Year and Date
      2015-03-26 – 2015-03-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] 時間反転対称性を利用した新規相対論的開殻Hartree-Fock法の開発 : KROHF法2015

    • Author(s)
      中村亮太、中野匡彦、清野淳司、中井浩巳
    • Organizer
      日本化学会 第95春季年会 (2015)
    • Place of Presentation
      日本大学 理工学部船橋キャンパス/薬学部
    • Year and Date
      2015-03-26 – 2015-03-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] 陽電子消滅γ線スペクトルに関する理論的研究:環状化合物への応用2015

    • Author(s)
      岩撫徹、五十幡康弘、中井浩巳
    • Organizer
      日本化学会 第95春季年会 (2015)
    • Place of Presentation
      日本大学 理工学部船橋キャンパス/薬学部
    • Year and Date
      2015-03-26 – 2015-03-29
    • Related Report
      2014 Annual Research Report
  • [Presentation] 液晶ポリマーのフォトルミネッセンスの測定と計算による検証2015

    • Author(s)
      西川 聖也、殿井 將史、吉川 武司、中井 浩巳、大木 義路
    • Organizer
      2014年度電気学会全国大会
    • Place of Presentation
      東京都市大学 世田谷キャンパス
    • Year and Date
      2015-03-24 – 2015-03-26
    • Related Report
      2014 Annual Research Report
  • [Presentation] Efficient Two-Component Relativistic Method for Large Systems2015

    • Author(s)
      Hiromi Nakai
    • Organizer
      11th International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2015)
    • Place of Presentation
      Metropolitan Hotel, Athens, Greece
    • Year and Date
      2015-03-20 – 2015-03-23
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 二酸化炭素分離回収に関する理論化学シミュレーション:「京」の成果とポスト「京」の計画2015

    • Author(s)
      中井浩巳
    • Organizer
      ポスト「京」重点課題5 第1回公開シンポジウム
    • Place of Presentation
      自然科学研究機構 職員会館(岡崎)2階大会議室
    • Year and Date
      2015-03-10
    • Related Report
      2014 Annual Research Report
  • [Presentation] 相対論的電子論が拓く革新的機能材料設計2015

    • Author(s)
      中井浩巳、中嶋隆人、 今村穣、神谷宗明、 清野淳司、菊池那明
    • Organizer
      「元素戦略/希少金属代替材料開発 第9回合同シンポジウム」
    • Place of Presentation
      東京国際フォーラム ホールB5
    • Year and Date
      2015-02-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] Nuclear and electron wave packet modelling of chemical bond and dynamics2015

    • Author(s)
      K. Ando
    • Organizer
      International workshop on theory for attosecond quantum dynamics
    • Place of Presentation
      電気通信大学
    • Year and Date
      2015-02-03
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 量子化学における第2量子化の手法2014

    • Author(s)
      中井浩巳
    • Organizer
      量子化学ウィンタースクール
    • Place of Presentation
      岡崎コンファレンスセンター小会議室
    • Year and Date
      2014-12-15 – 2014-12-16
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 凝縮系の熱力学量の高精度量子化学計算2014

    • Author(s)
      中井浩巳
    • Organizer
      第37回情報化学討論会
    • Place of Presentation
      豊橋商工会議所 3Fホール
    • Year and Date
      2014-11-27 – 2014-11-28
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 液体水素の準量子的核・電子波束による分子動力学シミュレーション2014

    • Author(s)
      金賢得、安藤耕司
    • Organizer
      第37回溶液化学シンポジウム
    • Place of Presentation
      アバンセ(佐賀市)
    • Year and Date
      2014-11-12 – 2014-11-14
    • Related Report
      2014 Annual Research Report
  • [Presentation] Harmonic Solvation Model (HSM) for Quantum Chemical Calculation of Condensed-Phase Free Energy2014

    • Author(s)
      Hiromi Nakai
    • Organizer
      the XIXth International Workshop on Quantum Systems, in Chemistry, Physics and Biology (QSCP XIX)
    • Place of Presentation
      Tamkang University, Taipei, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Divide-and-Conquer Density-Functional Tight-Binding Method: Theory and Application to Nano-Sized Systems2014

    • Author(s)
      Yoshifumi Nishimura, Takeaki Kaiho, Hiroaki Nishizawa, Stephan Irle, Hiromi Nakai
    • Organizer
      the XIXth International Workshop on Quantum Systems, in Chemistry, Physics and Biology (QSCP XIX)
    • Place of Presentation
      Tamkang University, Taipei, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Related Report
      2014 Annual Research Report
  • [Presentation] Decomposition of molecular magnetic coupling constant based on bond-energy density analysis2014

    • Author(s)
      Yasuhiro Ikabata, Hiromi Nakai
    • Organizer
      the XIXth International Workshop on Quantum Systems, in Chemistry, Physics and Biology (QSCP XIX)
    • Place of Presentation
      Tamkang University, Taipei, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Related Report
      2014 Annual Research Report
  • [Presentation] Photo-absorption properties of trioxotriangulene derivatives with one-dimensional columnar structures2014

    • Author(s)
      Qi Wang, Yasuhiro Ikabata, Yasushi Morita, Hiromi Nakai
    • Organizer
      the XIXth International Workshop on Quantum Systems, in Chemistry, Physics and Biology (QSCP XIX)
    • Place of Presentation
      Tamkang University, Taipei, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Related Report
      2014 Annual Research Report
  • [Presentation] ナノスケール反応系のダイナミックスと制御の計算化学基盤の確立2014

    • Author(s)
      中井浩巳
    • Organizer
      TCCI 第5回研究会
    • Place of Presentation
      自然科学研究機構 岡崎コンファレンスセンター 大会議室
    • Year and Date
      2014-10-17 – 2014-10-18
    • Related Report
      2014 Annual Research Report
  • [Presentation] CO2分離回収過程に関する自由エネルギー計算2014

    • Author(s)
      寺西慶、石川敦之、中井浩巳
    • Organizer
      TCCI 第5回研究会
    • Place of Presentation
      自然科学研究機構 岡崎コンファレンスセンター 大会議室
    • Year and Date
      2014-10-17 – 2014-10-18
    • Related Report
      2014 Annual Research Report
  • [Presentation] 「使える理論・情報・計算化学」セッション2014

    • Author(s)
      中井浩巳
    • Organizer
      第4回CSJ化学フェスタ2014
    • Place of Presentation
      東京(タワーホール船堀)
    • Year and Date
      2014-10-14 – 2014-10-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] 遷移金属錯体の生成エンタルピー計算に対する相対論効果2014

    • Author(s)
      中嶋裕也、清野淳司、中井浩巳
    • Organizer
      第4回CSJ化学フェスタ2014
    • Place of Presentation
      東京(タワーホール船堀)
    • Year and Date
      2014-10-14 – 2014-10-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] スピン-軌道相互作用を露わに考慮した大規模・高精度な相対論的量子化学計算法の開発2014

    • Author(s)
      中野匡彦、清野淳司、中井浩巳
    • Organizer
      第4回CSJ化学フェスタ2014
    • Place of Presentation
      東京(タワーホール船堀)
    • Year and Date
      2014-10-14 – 2014-10-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] 量子化学計算による効率的なプロトン親和力の計算手法2014

    • Author(s)
      塚本祐介、五十幡康弘、Jonathan Romero、Andres Reyes、中井浩巳
    • Organizer
      第4回CSJ化学フェスタ2014
    • Place of Presentation
      東京(タワーホール船堀)
    • Year and Date
      2014-10-14 – 2014-10-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] 密度汎関数強束縛分子動力学(DFTB-MD)法による二酸化炭素化学吸収法に関する理論的研究2014

    • Author(s)
      海寳丈彰、窪田崇人、西村好史、中井浩巳
    • Organizer
      第4回CSJ化学フェスタ2014
    • Place of Presentation
      東京(タワーホール船堀)
    • Year and Date
      2014-10-14 – 2014-10-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] Liイオン二次電池における溶媒・キャリアイオンとその相互作用に関する理論的研究2014

    • Author(s)
      大越昌樹、石川敦之、中井浩巳
    • Organizer
      第4回CSJ化学フェスタ2014
    • Place of Presentation
      東京(タワーホール船堀)
    • Year and Date
      2014-10-14 – 2014-10-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] 調和溶媒和モデル(HSM)によるCO2化学吸収法の熱力学計算2014

    • Author(s)
      寺西慶、石川敦之、中井浩巳
    • Organizer
      第4回CSJ化学フェスタ2014
    • Place of Presentation
      東京(タワーホール船堀)
    • Year and Date
      2014-10-14 – 2014-10-16
    • Related Report
      2014 Annual Research Report
  • [Presentation] Initial Value Represented Propagator for Semiquantal Squeezed-State Wave Packet2014

    • Author(s)
      K. Ando
    • Organizer
      11th Asian International Seminar on Atomic and Molecular Physics
    • Place of Presentation
      東北大学 片平キャンパス
    • Year and Date
      2014-10-06 – 2014-10-10
    • Related Report
      2014 Annual Research Report
  • [Presentation] Large-scale relativistic quantum-chemical theory2014

    • Author(s)
      Junji Seino, Hiromi Nakai
    • Organizer
      原子衝突学会第39回年会
    • Place of Presentation
      東北大学片平キャンパス
    • Year and Date
      2014-10-04 – 2014-10-06
    • Related Report
      2014 Annual Research Report
  • [Presentation] 理論計算先導によるCO2の分離回収再生システムの構築2014

    • Author(s)
      中井浩巳、西村好史
    • Organizer
      第2回TCCIインフォーマルミーティング
    • Place of Presentation
      名古屋大学(東山キャンパス)ES総合館
    • Year and Date
      2014-09-27
    • Related Report
      2014 Annual Research Report
  • [Presentation] 原子化エネルギーから見た高圧下でのシリカの相転移と化学結合2014

    • Author(s)
      森永正彦、吉野正人、湯川宏、石川敦之、中井浩巳
    • Organizer
      日本金属学会 2014年秋期 (第155回) 講演大会
    • Place of Presentation
      名古屋大学東山キャンパス
    • Year and Date
      2014-09-24 – 2014-09-26
    • Related Report
      2014 Annual Research Report
  • [Presentation] 高精度相対論的量子化学法による遷移金属錯体の生成エンタルピー計算2014

    • Author(s)
      清野淳司、中嶋裕也、中井浩巳
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学 東広島キャンパス
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] 酸化物表面の原子欠陥と金属クラスターの吸着エネルギー:エネルギー密度解析法による理論的研究2014

    • Author(s)
      石川敦之、出牛史子、中井浩巳
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学 東広島キャンパス
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] 電子相関エネルギーの外挿法: CBS(sDT)2014

    • Author(s)
      大越昌樹、渥美照夫、中井浩巳
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学 東広島キャンパス
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] NOMO/Propagator法によるプロトン結合エネルギーの算出2014

    • Author(s)
      塚本祐介、五十幡康、Jonathan Romero, Andres Reyes、中井浩巳
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学 東広島キャンパス
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] 調和溶媒和モデル(HSM)によるCO2化学吸収法の熱力学計算2014

    • Author(s)
      寺西慶、石川敦之、中井浩巳
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学 東広島キャンパス
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] Development of Efficient Two-Component Relativistic Method for Large Systems2014

    • Author(s)
      Hiromi Nakai
    • Organizer
      11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE-2014)
    • Place of Presentation
      Smolenice Castle, Slovak Republic
    • Year and Date
      2014-09-20 – 2014-09-24
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Analytical gradient for spin-dependent infinite-order Douglas-Kroll-Hess method with local unitary transformation2014

    • Author(s)
      Yuya Nakajima, Junji Seino, Hiromi Nakai
    • Organizer
      11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE-2014)
    • Place of Presentation
      Smolenice Castle, Slovak Republic
    • Year and Date
      2014-09-20 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] Rapid Electron Repulsion Integral Technique for Compounds Including Heavy Elements2014

    • Author(s)
      Masao Hayami, Junji Seino, Hiromi Nakai
    • Organizer
      11th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE-2014)
    • Place of Presentation
      Smolenice Castle, Slovak Republic
    • Year and Date
      2014-09-20 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] 凝縮系のエンタルピー・エントロピーの量子化学計算:調和溶媒和モデル(HSM)2014

    • Author(s)
      石川敦之、中井浩巳
    • Organizer
      シンポジウム「化学反応経路探索のニューフロンティア2014」
    • Place of Presentation
      広島大学学士会館
    • Year and Date
      2014-09-20
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Two topics in condensed phase molecular dynamics modeling2014

    • Author(s)
      K. Ando
    • Organizer
      International Workshop"Over the Barriers of Transition Paths: Dynamical Processes in Proteins and Complex Molecular Systems"
    • Place of Presentation
      東京工業大学 長津田キャンパス
    • Year and Date
      2014-06-28
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Book] インフォマティクスによる反応の設計と予測-コンピュータを用いた化学反応の予言を目指して2016

    • Author(s)
      藤波美起登, 清野淳司, 中井浩巳
    • Total Pages
      2
    • Publisher
      化学同人
    • Related Report
      2016 Annual Research Report
  • [Book] 分割統治型密度汎関数強束縛分子動力学 (DC-DFTB-MD) 法の最近の展開 (Recent advances in divide-and-conquer density-functional tight-binding molecular dynamics simulations (DC-DFTB-MD))2015

    • Author(s)
      西村 好史, 海寳 丈彰, 中井 浩巳
    • Total Pages
      4
    • Publisher
      J. Comput. Chem. Jpn.,
    • Related Report
      2015 Annual Research Report
  • [Book] 大規模量子化学計算が拓く化学イノベーション2015

    • Author(s)
      中井 浩巳
    • Total Pages
      3
    • Publisher
      朝日新聞出版
    • Related Report
      2015 Annual Research Report
  • [Book] The DV-Xα Molecular-Orbital Calculation Method2015

    • Author(s)
      M. Morinaga, H. Yukawa, H. Nakai
    • Total Pages
      30
    • Publisher
      Springer
    • Related Report
      2014 Annual Research Report
  • [Book] 錯体化学会選書10「金属錯体の量子•計算化学」2014

    • Author(s)
      中井浩巳
    • Total Pages
      4
    • Publisher
      共立出版
    • Related Report
      2014 Annual Research Report
  • [Remarks] 早稲田大学中井研究室ホームページ

    • URL

      http://www.chem.waseda.ac.jp/nakai/

    • Related Report
      2014 Annual Research Report
  • [Remarks] 京都大学安藤耕司ホームページ

    • URL

      http://www.kuchem.kyoto-u.ac.jp/organization/member/ando.html

    • Related Report
      2014 Annual Research Report

URL: 

Published: 2014-11-20   Modified: 2020-03-30  

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