Buerkle Marius ＢｕｅｒｋｌｅＭａｒｉｕｓ

Researcher Number	00756661
Affiliation (Current)	2022: 国立研究開発法人産業技術総合研究所, 材料・化学領域, 主任研究員
Affiliation (based on the past Project Information) *help	2020 – 2021: 国立研究開発法人産業技術総合研究所, 材料・化学領域, 主任研究員 2017: 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 主任研究員 2016: 国立研究開発法人産業技術総合研究所, 材料・化学領域機能材料コンピュテーショナルデザイン研究センター, 研究員 2016: 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センタ, 研究員 2015 – 2016: 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 研究員 2015: 国立研究開発法人産業技術総合研究所, 材料・化学領域機能材料コンピュテーショナルデザイン研究センター, 研究員
Review Section/Research Field	Principal Investigator Computational science / Basic Section 28030:Nanomaterials-related Except Principal Investigator Science and Engineering
Keywords	Principal Investigator DFT / Device simulations / Green's functions / Quantum transport / Device Simulations / ま行 / thermoelectrics / dft / negf / Nanocrystals … More Except Principal Investigator 非平衡量子伝導理論 / 第一原理計算 / 分子エレクトロニクス / ナノエレクトロニクス / 非平衡伝導理論 / 非線形電気伝導 / 電流ノイズ / 単分子のネットワーク化 / ナノスケールでの熱輸送 / 不揮発性メモリ / 物性理論 / 量子揺らぎ / 単一分子 / 分子ネットワーク / 弾性・非弾性散乱効果 / 計数統計理論 / 電子相関効果、強相関効果 / 原子スウィッチメモリ / マルチスケール理論 / 電子・フォノン散乱 / ランダム・テレグラム・ノイズ / 電荷トラップ、デトラップ機構 / 抵抗変化型メモリ / メモリスタ / バッッファー層 / ショット・ノイズ / 熱雑音 / 非弾性散乱効果 / 電子・フォノン結合 / 抵抗変化型ＲＡＭ / 電子・フォノン散乱効果 / 非平衡フォノン効果 / 完全粒子統計理論 / ショットノイズ / 熱ノイズ Less

Screening of environmentally friendly quantum-nanocrystals for energy and bioimaging applications by combining experiment and theory with machine learningPrincipal Investigator
- Principal Investigator
  
  Buerkle Marius
- Project Period (FY)
  2020 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 28030:Nanomaterials-related
- Research Institution
  National Institute of Advanced Industrial Science and Technology
First-principle device simulationPrincipal Investigator
- Principal Investigator
  
  Buerkle Marius
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Research Activity Start-up
- Research Field
  
  Computational science
- Research Institution
  National Institute of Advanced Industrial Science and Technology
Non-equilibrium quantum transport theory for current and noise of single molecules and organized molecular networks
- Principal Investigator
  
  ASAI Yoshihiro
- Project Period (FY)
  2013 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  National Institute of Advanced Industrial Science and Technology

All 2021 2017 2016 2015 2014 2013 Other

All Journal Article Presentation Book

[Book] Materials for Energy Infrastructure(Chapter contribution)2015
- Author(s)
  Marius Buerkle; Fabian Pauly; Yoshihiro Asai
- Total Pages
  5
- Publisher
  Springer
- Data Source
  KAKENHI-PLANNED-25110009
[Journal Article] (Invited) Electronic and Optical Properties of Quantum-Confined Nanoparticles2021
- Author(s)
  Marius Buerkle
- Journal Title
  
  ECS Transactions: Quantum Dot Science and Technology
  
  Volume: 102 Pages: 1-1
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02579
[Journal Article] Bandgap Engineering in OH-Functionalized Silicon Nanocrystals: Interplay between Surface Functionalization and Quantum Confinement2017
- Author(s)
  Buerkle Marius、Lozac'h Mickael、McDonald Calum、Mariotti Davide、Matsubara Koji、Svrek Vladimir
- Journal Title
  
  Advanced Functional Materials
  
  Volume: 27 Pages: 1701898-1701898
- DOI
  10.1002/adfm.201701898
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Journal Article] The Orbital Selection Rule for Molecular Conductance as Manifested in Tetraphenyl-Based Molecular Junctions2017
- Author(s)
  Marius Buerkle; Limin Xiang; Guangfeng Li; Ali Rostamian; Thomas Hines; Shaoyin Guo; Gang Zhou; Nongjian Tao; Yoshihiro Asai
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 139 Pages: 2989-2989
- DOI
  10.1021/jacs.6b10837
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009, KAKENHI-PROJECT-15H06889
[Journal Article] Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level2017
- Author(s)
  Marius Buerkle; Yoshihiro Asai
- Journal Title
  
  Sci. Rep.
  
  Volume: 7 Pages: 41898-41898
- DOI
  10.1038/srep41898
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009, KAKENHI-PROJECT-15H06889
[Journal Article] Thermoelectricity at the Molecular Scale: Large Seebeck Effect in Endohedral Metallofullerenes2015
- Author(s)
  See Kei Lee, Marius Buerkle, Ryo Yamada, Yoshihiro Asai, and Hirokazu Tada
- Journal Title
  
  Nanoscale
  
  Volume: 7 Pages: 20497-20497
- DOI
  10.1039/c5nr05394c
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110012, KAKENHI-PROJECT-15H06889, KAKENHI-PROJECT-25620058, KAKENHI-PLANNED-25110009
[Journal Article] Towards multiple conductance pathways with heterocycle-based oligo(phenyleneethynylene) derivatives2015
- Author(s)
  Delia Miguel; Luis Alvarez de Cienfuegos; Ana Martin-Lasanta; Sara P. Morcillo; Linda A. Zotti; Edmund Leary; Marius Buerkle; Yoshihiro Asai; Rocio Jurado; Diego J. Cardenas; Gabino Rubio-Bollinger; Nicolas Agrait; Juan M. Cuerva; M. Teresa Gonzalez
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 137 Pages: 13818-13826
- DOI
  10.1021/jacs.5b05637
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Journal Article] Single-molecule conductance of a chemically modified, π-extended tetrathiafulvalene and its charge-transfer complex with F4TCN2015
- Author(s)
  Raul Garcia; M. Angeles Herranz; Edmund Leary; M. Teresa Gonzalez; Gabino Rubio Bollinger; Marius Buerkle; Linda A. Zotti; Yoshihiro Asai; Fabian Pauly; Juan Carlos Cuevas; Nicolas Agrait; Nazario Martin
- Journal Title
  
  Beilstein J. Org. Chem.
  
  Volume: 11 Pages: 1068-1078
- DOI
  10.3762/bjoc.11.120
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Journal Article] First-principles calculation of the thermoelectric figure of merit for [2,2] paracyclophane-based single-molecule junctions2015
- Author(s)
  Marius Buerkle, Thomas J. Hellmuth, Fabian Pauly, and Yoshihiro Asai
- Journal Title
  
  Phys. Rev. B
  
  Volume: 91 Pages: 165419-165419
- DOI
  10.1103/physrevb.91.165419
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-12F02501, KAKENHI-PROJECT-15H06889, KAKENHI-PLANNED-25110009
[Journal Article] Heat dissipation and its relation to thermopower in single-molecule junctions2014
- Author(s)
  L. A. Zotti, M. Bürkle, F. Pauly, W. Lee, K. Kim, W. Jeong, Y. Asai, P. Reddy, and J. C. Cuevas.
- Journal Title
  
  New Journal of Physics
  
  Volume: 16
- DOI
  10.1088/1367-2630/16/1/015004
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12F02501, KAKENHI-PLANNED-25110009
[Presentation] Electronic and Optical Properties of Quantum-Confined Nanoparticles2021
- Author(s)
  Marius Buerkle
- Organizer
  239th ECS Meeting
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H02579
[Presentation] Electron phonon interactions from DFPT - Application to single molecule junctions2017
- Author(s)
  Marius Buerkle
- Organizer
  Recent Developments in Post-DFT Quantum Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Presentation] Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level2017
- Author(s)
  Marius Buerkle
- Organizer
  DPG 2017
- Place of Presentation
  Dresden, Germany
- Year and Date
  2017-04-19
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H06889
[Presentation] Thermal conductance of Teflon and Polyethylene2017
- Author(s)
  Marius Buerkle; Yoshihiro Asai
- Organizer
  DPG (Deutsche Physikalische Gesellschaft: German Physics Society) meeting
- Place of Presentation
  Dresden (Germany)
- Year and Date
  2017-03-22
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Presentation] Computational modeling of nanoscale systems2017
- Author(s)
  Marius Buerkle
- Organizer
  Single-Molecule Science and Technology （ドイツ研究振興協会 DPG スポンサー会議）
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Presentation] First-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions2016
- Author(s)
  M. Buerkle
- Organizer
  DPG 2016
- Place of Presentation
  Regensburg (Germany)
- Year and Date
  2016-01-06
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H06889
[Presentation] First-principles calculations of thermoelectric figure of merit for [2,2] paracyclophane-based single-molecular junctions2016
- Author(s)
  Marius Buerkle, Fabian Pauly, 浅井美博
- Organizer
  DPG Spring Meeting 2016
- Place of Presentation
  Regensburg, Germany
- Year and Date
  2016-03-10
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Presentation] First-principle study of thermoelectric transport through single molecule junctions2015
- Author(s)
  Marius Buerkle
- Organizer
  環太平洋国際化学会議2015（Pacifichem 2015）
- Place of Presentation
  Waikiki-Hawaii, U.S.A.
- Year and Date
  2015-12-15
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Presentation] First-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions2015
- Author(s)
  Marius Buerkle, Thomas J. Hellmuth, Fabian Pauly、浅井美博
- Organizer
  International Workshop on Molecular Architectonics
- Place of Presentation
  知床グランドホテル北こぶし（斜里町）
- Year and Date
  2015-08-05
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Presentation] Conductance and thermopower of C82 and endohedral mettalofullerene molecular junction with Au electrode2015
- Author(s)
  Marius Buerkle, See Kei Lee, 山田亮、夛田博一、浅井美博
- Organizer
  The German Physical Society (DPG) Spring Meeting
- Place of Presentation
  Berlin, Germany
- Year and Date
  2015-03-20
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-25110009
[Presentation] Heat Dissipation and Thermoelectric Transport in Single Molecule Devices2013
- Author(s)
  M. Buerkle and Y. Asai,
- Organizer
  日本学術振興会産学協力研究委員会第 181委員会
- Place of Presentation
  つくば
- Year and Date
  2013-08-11
- Data Source
  KAKENHI-PLANNED-25110009
[Presentation] Thermoelectric transport in single molecule junctions
- Author(s)
  M. Buerkle and Y. Asai,
- Organizer
  APS March Meeting 2014
- Place of Presentation
  Denver, USA
- Year and Date
  2014-03-03 – 2014-03-07
- Data Source
  KAKENHI-PLANNED-25110009

1. ASAI Yoshihiro (20192461)

# of Collaborated Projects: 1 results

# of Collaborated Products: 14 results
2. 中村恒夫 (30345095)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. 宮崎剛英 (10212242)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
4. Svrcek Vladimir (80462828)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. 山田亮

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
6. 多田博一

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Buerkle Marius Ｂｕｅｒｋｌｅ Ｍａｒｉｕｓ

Research Projects

Research Products

Co-Researchers

Screening of environmentally friendly quantum-nanocrystals for energy and bioimaging applications by combining experiment and theory with machine learningPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

First-principle device simulationPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Non-equilibrium quantum transport theory for current and noise of single molecules and organized molecular networks

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

[Book] Materials for Energy Infrastructure(Chapter contribution)2015

Author(s)

Total Pages

Publisher

Data Source

[Journal Article] (Invited) Electronic and Optical Properties of Quantum-Confined Nanoparticles2021

Author(s)

Journal Title

Data Source

[Journal Article] Bandgap Engineering in OH-Functionalized Silicon Nanocrystals: Interplay between Surface Functionalization and Quantum Confinement2017

Author(s)

Journal Title

DOI

Data Source

[Journal Article] The Orbital Selection Rule for Molecular Conductance as Manifested in Tetraphenyl-Based Molecular Junctions2017

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level2017

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Thermoelectricity at the Molecular Scale: Large Seebeck Effect in Endohedral Metallofullerenes2015

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Towards multiple conductance pathways with heterocycle-based oligo(phenyleneethynylene) derivatives2015

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Single-molecule conductance of a chemically modified, π-extended tetrathiafulvalene and its charge-transfer complex with F4TCN2015

Author(s)

Journal Title

DOI

Data Source

[Journal Article] First-principles calculation of the thermoelectric figure of merit for [2,2] paracyclophane-based single-molecule junctions2015

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Heat dissipation and its relation to thermopower in single-molecule junctions2014

Author(s)

Journal Title

DOI

Data Source

[Presentation] Electronic and Optical Properties of Quantum-Confined Nanoparticles2021

Author(s)

Organizer

Data Source

[Presentation] Electron phonon interactions from DFPT - Application to single molecule junctions2017

Author(s)

Organizer

Data Source

[Presentation] Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level2017

Buerkle Marius ＢｕｅｒｋｌｅＭａｒｉｕｓ