Effect of porphyrin ligands on the catalytic CH₄ oxidation activity of monocationic μ-nitrido-bridged iron porphyrinoid dimers by using H₂O₂ as an oxidant Reviewed

Yasuyuki Yamada, Yusuke Miwa, Yuka Toyoda, Yoshiki Uno, Quan Manh Phung, Kentaro Tanaka

Dalton Transactions   Vol. 53   page： 6556 - 6567   2024.3

Close Stacking of Antiaromatic Ni(II) Norcorrole Originating from a Four-Electron Multicentered Bonding Interaction Reviewed International coauthorship

Shota Kino, Shusaku Ukai, Norihito Fukui, Rie Haruki, Reiji Kumai, Qian Wang, Satoshi Horike, Quan Manh Phung, Dage Sundholm, Hiroshi Shinokubo

Journal of the American Chemical Society   Vol. 146   page： 9311 - 9317   2024.3

First-principles studies of enhanced oxygen reduction reactions on graphene- and nitrogen-doped graphene-coated platinum surfaces Reviewed

Ho Ngoc Nam , Quan Manh Phung , Pongpol Choeichom , Yusuke Yamauchi, Nagahiro Saito

Physical Chemistry Chemical Physics   Vol. 26   page： 10711 - 10722   2024.3

Local Oxidation States in {FeNO}6–8 Porphyrins: Insights from DMRG/CASSCF–CASPT2 Calculations Reviewed International coauthorship

Quan Manh Phung, Ho Ngoc Nam, Abhik Ghosh

Inorganic Chemistry   Vol. 62 ( 49 ) page： 20496 - 20505   2023.11

Exploring finite-temperature electronic transport in CoSi alloys with transition metals (Cr, Mn, Fe, and Ni) using the KKR-CPA method Reviewed

Ho Ngoc Nam, Quan Manh Phung, Katsuhiro Suzuki, Hikari Shinya, Akira Masago, Tetsuya Fukushima, Kazunori Sato

Journal of Materials Chemistry A   Vol. 12 ( 1 ) page： 451 - 459   2023.11

Sufficiently Enriched Dual-Ion Batteries with Ferrocenyl Substituted Nickel(II) Norcorrole Organic Electrodes Reviewed

Shaoning Zhang, Jinkwang Hwang, Quan Manh Phung, Kazuhiko Matsumoto, Rika Hagiwara, Ji-Young Shin

Advanced Energy Materials   Vol. 13   page： 2301443   2023.9

Insight into Scattering Mechanisms and Transport Properties of AgCuS for Flexible Thermoelectric Applications Reviewed

Ho Ngoc Nam, Quan Manh Phung, Katsuhiro Suzuki, Akira Masago, Hikari Shinya, Tetsuya Fukushima, Kazunori Sato

ACS Applied Materials & Interfaces   Vol. 15   page： 43871 - 43879   2023.9

Unraveling the Spin-State Energetics of FeN4 Complexes with Ab Initio Methods Reviewed

Quan Manh Phung, Ho Ngoc Nam, Masaaki Saitow

Journal of Physical Chemistry A   Vol. 127   page： 7544 - 7556   2023.8

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry Invited Reviewed International coauthorship

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh

Journal of Chemical Theory and Computation   Vol. 19   page： 6933 - 6991   2023.5

Evaluation of CH4 oxidation activity of high-valent iron-oxo species of a μ-nitrido-bridged heterodimer of iron porphycene and iron phthalocyanine Reviewed

Yasuyuki Yamada, Yusuke Miwa, Yuka Toyoda, Quan Manh Phung, Kin-ichi Oyama, Kentaro Tanaka

Catalysis Science & Technology   Vol. 13   page： 1725 - 1734   2023.1

Syntheses, Structures, and Biological Activities of Pd(II) and Pt(II) Complexes with some 1-picolinoyl-4-substituted Thiosemicarbazides Reviewed International coauthorship

Hung Huy Nguyen, Quang Trung Pham, Quan Manh Phung, Canh Dinh Le, Thu Thuy Phama, Thi Ngoc Oanh, Pham Chien Thang

Journal of Molecular Structure   Vol. 1269   page： 133871   2022.12

Planarization of a bowl-shaped molecule by triple-decker stacking Reviewed

Hiroyuki Kawashima, Norihito Fukui, Quan Manh Phung, Takeshi Yanai, Hiroshi Shinokubo

Cell Reports Physical Science   Vol. 3 ( 9 ) page： 101045   2022.9

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   Vol. 1   page： 2303 - 2314   2021.10

Lifetimes of Be₃^2- and Mg₃^2- 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

H₂ 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

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

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

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

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

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

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

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

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

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

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