Updated on 2022/03/16

写真a

 
PHUNG Quan manh
 
Organization
Graduate School of Science Associate professor
Graduate School
Graduate School of Science
Undergraduate School
School of Science Department of Chemistry
Title
Associate professor
External link

Degree 1

  1. Doctor of Science ( 2016.5   KU Leuven ) 

Research Interests 6

  1. Transition Metal Chemistry

  2. Electronic Structure Theory

  3. Computational Chemistry

  4. Quantum Chemistry

  5. Physical Chemistry

  6. Bioinorganic Chemistry

Research Areas 3

  1. Nanotechnology/Materials / Nano/micro-systems

  2. Nanotechnology/Materials / Inorganic/coordination chemistry

  3. Nanotechnology/Materials / Bio chemistry

Research History 5

  1. Nagoya University   Department of Chemistry   Associate professor

    2020.10

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    Country:Japan

  2. Nagoya University   Institute of Transformative Bio-Molecules (ITbM)   Researcher

    2019.1 - 2020.10

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    Country:Japan

  3. KU Leuven   Department of Chemistry   Researcher

    2016.10 - 2019.1

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    Country:Belgium

  4. KU Leuven   Department of Chemistry   Researcher

    2012.9 - 2016.5

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    Country:Belgium

  5. Vietnam National University   Department of Chemistry   Researcher

    2009.6 - 2010.6

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    Country:Viet Nam

Education 3

  1. KU Leuven   Department of Chemistry

    2012.10 - 2016.5

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    Country: Belgium

  2. KU Leuven   Department of Chemistry

    2010.9 - 2012.7

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    Country: Belgium

  3. Vietnam National University   Department of Chemistry

    2005.9 - 2009.6

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    Country: Viet Nam

Professional Memberships 2

  1. Quantum Bio·Inorganic Chemistry Society

    2021.9

  2. EcostBio action (European Cooperation in Science and Technology)

    2015.6

 

Papers 32

  1. Ab Initio Methods in First-Row Transition Metal Chemistry Invited Reviewed International coauthorship

    Milica Feldt, Quan Manh Phung

    European Journal of Inorganic Chemistry     2022.3

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/ejic.202200014

  2. A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives Reviewed International coauthorship

    Quan Manh Phung, Yasin Muchammad, Takeshi Yanai, and Abhik Ghosh

    JACS Au     2021.10

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    Authorship:Lead author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/jacsau.1c00417

  3. Lifetimes of Be32- and Mg32- Cluster Dianions Reviewed International coauthorship

    Jeremy U. Davis Jr., Quan Manh Phung, Takeshi Yanai, Masahiro Ehara, Thomas Sommerfeld

    Journal of Physical Chemistry A   Vol. 125 ( 17 ) page: 3579 - 3588   2021.4

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpca.1c00770

  4. Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets Reviewed International coauthorship

    Quan Manh Phung, Hagai Masaya, Xiong Xiao-Gen, Yanai Takeshi

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS   Vol. 22 ( 46 ) page: 27037 - 27052   2020.12

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    Authorship:Lead author, Corresponding author   Publisher:Physical Chemistry Chemical Physics  

    DOI: 10.1039/d0cp05229a

    Web of Science

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    PubMed

  5. Electronic Structure of Neutral and Anionic Iron-Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation Reviewed International coauthorship

    Pierloot Kristine, Quan Manh Phung, Ghosh Abhik

    INORGANIC CHEMISTRY   Vol. 59 ( 16 ) page: 11493 - 11502   2020.8

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    Authorship:Lead author   Publisher:Inorganic Chemistry  

    DOI: 10.1021/acs.inorgchem.0c01312

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  6. Modern quantum chemistry with [Open]Molcas Invited Reviewed International coauthorship

    Aquilante Francesco, Autschbach Jochen, Baiardi Alberto, Battaglia Stefano, Borin Veniamin A., Chibotaru Liviu F., Conti Irene, De Vico Luca, Delcey Mickael, Galvan Ignacio Fdez., Ferre Nicolas, Freitag Leon, Garavelli Marco, Gong Xuejun, Knecht Stefan, Larsson Ernst D., Lindh Roland, Lundberg Marcus, Malmqvist Per Ake, Nenov Artur, Norell Jesper, Odelius Michael, Olivucci Massimo, Pedersen Thomas B., Pedraza-Gonzalez Laura, Phung Quan M., Pierloot Kristine, Reiher Markus, Schapiro Igor, Segarra-Marti Javier, Segatta Francesco, Seijo Luis, Sen Saumik, Sergentu Dumitru-Claudiu, Stein Christopher J., Ungur Liviu, Vacher Morgane, Valentini Alessio, Veryazov Valera

    JOURNAL OF CHEMICAL PHYSICS   Vol. 152 ( 21 )   2020.6

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    Publisher:Journal of Chemical Physics  

    DOI: 10.1063/5.0004835

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  7. A highly selective fluorescent anthracene-based chemosensor for imaging Zn2+ in living cells and zebrafish Reviewed International coauthorship

    Minh-Hai Nguyen, Thi-Nguyet Nguyen, Danh-Quang Do, Hung-Huy Nguyen, Quan-Manh Phung, Thirumalaivasan Natesan, Wu Shu-Pao, Thi-Hien Dinh

    INORGANIC CHEMISTRY COMMUNICATIONS   Vol. 115   2020.5

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    Publisher:Inorganic Chemistry Communications  

    DOI: 10.1016/j.inoche.2020.107882

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  8. Combination of a Voronoi-Type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications Reviewed International coauthorship

    Phung Quan Manh, Komori Yuki, Yanai Takeshi, Sommerfeld Thomas, Ehara Masahiro

    JOURNAL OF CHEMICAL THEORY AND COMPUTATION   Vol. 16 ( 4 ) page: 2606 - 2616   2020.4

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    Authorship:Lead author   Publisher:Journal of Chemical Theory and Computation  

    DOI: 10.1021/acs.jctc.9b01032

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  9. OpenMolcas: From Source Code to Insight.

    Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R

    Journal of chemical theory and computation   Vol. 15 ( 11 ) page: 5925 - 5964   2019.11

  10. Electronic Structure of N-Bridged High-Valent Diiron-Oxo

    Quan Manh Phung, Pierloot Kristine

    CHEMISTRY-A EUROPEAN JOURNAL   Vol. 25 ( 54 ) page: 12491 - 12496   2019.9

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    Publisher:Chemistry - A European Journal  

    DOI: 10.1002/chem.201902766

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  11. Ab Initio Calculations for Spin-Gaps of Non-Herne Iron Complexes

    Quan Manh Phung, Martin-Fernandez Carlos, Harvey Jeremy N., Feldt Milica

    JOURNAL OF CHEMICAL THEORY AND COMPUTATION   Vol. 15 ( 8 ) page: 4297 - 4304   2019.8

  12. Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled

    Ricciarelli Damiano, Quan Manh Phung, Belpassi Leonardo, Harvey Jeremy N., Belanzoni Paola

    INORGANIC CHEMISTRY   Vol. 58 ( 11 ) page: 7345 - 7356   2019.6

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  13. Low-Lying Electromeric States in Chloro-Ligated Iron(IV)-Oxo Porphyrin as a Model for Compound I, Studied with Second-Order Perturbation Theory Based on Density Matrix Renormalization Group

    Phung Q.M.

    Journal of chemical theory and computation   Vol. 15 ( 5 ) page: 3033 - 3043   2019.5

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    Publisher:Journal of chemical theory and computation  

    DOI: 10.1021/acs.jctc.9b00166

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  14. Emissive Pd(II) thiosemicarbazones bearing anthracene: New complexes with unusual coordination mode

    Minh-Hai Nguyen, Thi-Thuy-Ha Khuat, Hung-Huy Nguyen, Quan-Manh Phung, Thi-Hien Dinh

    Inorganic Chemistry Communications   Vol. 102   page: 120 - 125   2019.4

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  15. Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes.

    Feldt M, Phung QM, Pierloot K, Mata RA, Harvey JN

    Journal of chemical theory and computation   Vol. 15 ( 2 ) page: 922 - 937   2019.2

  16. Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods.

    Dong G, Phung QM, Pierloot K, Ryde U

    Inorganic chemistry   Vol. 57 ( 24 ) page: 15289 - 15298   2018.12

  17. Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole-Diazineiron(II) Complexes.

    Bibi N, de Arruda EGR, Domingo A, Oliveira AA, Galuppo C, Phung QM, Orra NM, Béron F, Paesano A Jr, Pierloot K, Formiga ALB

    Inorganic chemistry   Vol. 57 ( 23 ) page: 14603 - 14616   2018.12

  18. The dioxygen adducts of iron and manganese porphyrins: electronic structure and binding energy.

    Phung QM, Pierloot K

    Physical chemistry chemical physics : PCCP   Vol. 20 ( 25 ) page: 17009 - 17019   2018.6

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  19. Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach.

    Phung QM, Feldt M, Harvey JN, Pierloot K

    Journal of chemical theory and computation   Vol. 14 ( 5 ) page: 2446 - 2455   2018.5

  20. Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study.

    Phung QM, Domingo A, Pierloot K

    Chemistry (Weinheim an der Bergstrasse, Germany)   Vol. 24 ( 20 ) page: 5183 - 5190   2018.4

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  21. Atomic Layer Deposition of Ruthenium Thin Films from (Ethylbenzyl) (1-Ethyl-1,4-cyclohexadienyl) Ru: Process Characteristics, Surface Chemistry, and Film Properties

    Mihaela Popovici, Benjamin Groven, Kristof Marcoen, Quan Manh Phung, Shibesh Dutta, Johan Swerts, Johan Meersschaut, Jaap A. van den Berg, Alexis Franquet, Alain Moussa, Kris Vanstreels, Pieter Lagrain, Hugo Bender, Malgorzata Jurczak, Sven Van Elshocht, Annelies Delabie, Christoph Adelmann

    Chemistry of Materials   Vol. 29 ( 11 ) page: 4654 - 4666   2017.5

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  22. H<sub>2</sub> binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods.

    Dong G, Phung QM, Hallaert SD, Pierloot K, Ryde U

    Physical chemistry chemical physics : PCCP   Vol. 19 ( 16 ) page: 10590 - 10601   2017.4

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  23. Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory.

    Pierloot K, Phung QM, Domingo A

    Journal of chemical theory and computation   Vol. 13 ( 2 ) page: 537 - 553   2017.2

  24. Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study

    Quan Manh Phung, Sebastian Wouters, Kristine Pierloot

    Journal of Chemical Theory and Computation   Vol. 12 ( 9 ) page: 4352 - 4361   2016.8

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  25. Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity

    Sergio Augusto Venturinelli Jannuzzi, Quan Manh Phung, Alex Domingo, André Luiz Barboza Formiga, Kristine Pierloot

    Inorganic Chemistry   Vol. 55 ( 11 ) page: 5168 - 5179   2016.2

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  26. Atomic Layer Deposition of Ruthenium on Ruthenium Surfaces: A Theoretical Study

    Quan Manh Phung, Geoffrey Pourtois, Johan Swerts, Kristine Pierloot, Annelies Delabie

    The Journal of Physical Chemistry C   Vol. 119 ( 12 ) page: 6592 - 6603   2015.3

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  27. Structural relaxation effects on the lowest 4f−5d transition of Ce3+ in garnets

    Quan Manh Phung, Zoila Barandiarán, Luis Seijo

    Theoretical Chemistry Accounts   Vol. 134 ( 3 )   2015.2

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  28. Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions

    Journal of Chemical Theory and Computation

    Journal of Chemical Theory and Computation   Vol. 10 ( 9 ) page: 3681 - 3688   2014.7

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  29. Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase

    Mickaël G. Delcey, Kristine Pierloot, Quan M. Phung, Steven Vancoillie, Roland Lindh, Ulf Ryde

    Physical Chemistry Chemical Physics   Vol. 16 ( 17 ) page: 7927 - 7938   2014.3

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  30. Atomic Layer Deposition of Ruthenium on a Titanium Nitride Surface: A Density Functional Theory Study

    Quan Manh Phung, Steven Vancoillie, Geoffrey Pourtois, Johan Swerts, Kristine Pierloot, Annelies Delabie

    The Journal of Physical Chemistry C   Vol. 117 ( 38 ) page: 19442 - 19453   2013.8

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  31. Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies

    Quan Manh Phung, Steven Vancoillie, Annelies Delabie, Geoffrey Pourtois, Kristine Pierloot

    Theoretical Chemistry Accounts   Vol. 131 ( 7 )   2012.6

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  32. A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row Metallocenes

    Quan Manh Phung, Steven Vancoillie, Kristine Pierloot

    Journal of Chemical Theory and Computation   Vol. 8 ( 3 ) page: 883 - 892   2012.2

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