Insight into Scattering Mechanisms and Transport Properties of AgCuS for Flexible Thermoelectric Applications 査読有り

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

ACS Applied Materials & Interfaces     2023年9月

Unraveling the Spin-State Energetics of FeN4 Complexes with Ab Initio Methods 査読有り

Quan Manh Phung, Ho Ngoc Nam, Masaaki Saitow

Journal of Physical Chemistry A     2023年8月

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry 招待有り 査読有り 国際共著

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     2023年5月

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

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

Catalysis Science & Technology   13 巻   頁： 1725 - 1734   2023年1月

Syntheses, Structures, and Biological Activities of Pd(II) and Pt(II) Complexes with some 1-picolinoyl-4-substituted Thiosemicarbazides 査読有り 国際共著

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   1269 巻   頁： 133871   2022年12月

Planarization of a bowl-shaped molecule by triple-decker stacking 査読有り

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

Cell Reports Physical Science   3 巻 ( 9 ) 頁： 101045   2022年9月

A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives 査読有り 国際共著

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

JACS Au     2021年10月

Lifetimes of Be₃^2- and Mg₃^2- Cluster Dianions 査読有り 国際共著

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

Journal of Physical Chemistry A   125 巻 ( 17 ) 頁： 3579 - 3588   2021年4月

Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets 査読有り 国際共著

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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   22 巻 ( 46 ) 頁： 27037 - 27052   2020年12月

Electronic Structure of Neutral and Anionic Iron-Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation 査読有り 国際共著

Pierloot Kristine, Quan Manh Phung, Ghosh Abhik

INORGANIC CHEMISTRY   59 巻 ( 16 ) 頁： 11493 - 11502   2020年8月

Modern quantum chemistry with [Open]Molcas 招待有り 査読有り 国際共著

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   152 巻 ( 21 )   2020年6月

A highly selective fluorescent anthracene-based chemosensor for imaging Zn2+ in living cells and zebrafish 査読有り 国際共著

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   115 巻   2020年5月

Combination of a Voronoi-Type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications 査読有り 国際共著

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION   16 巻 ( 4 ) 頁： 2606 - 2616   2020年4月

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   15 巻 ( 11 ) 頁： 5925 - 5964   2019年11月

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

Quan Manh Phung, Pierloot Kristine

CHEMISTRY-A EUROPEAN JOURNAL   25 巻 ( 54 ) 頁： 12491 - 12496   2019年9月

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   15 巻 ( 8 ) 頁： 4297 - 4304   2019年8月

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   58 巻 ( 11 ) 頁： 7345 - 7356   2019年6月

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   15 巻 ( 5 ) 頁： 3033 - 3043   2019年5月

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   102 巻   頁： 120 - 125   2019年4月

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   15 巻 ( 2 ) 頁： 922 - 937   2019年2月

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

Dong G, Phung QM, Pierloot K, Ryde U

Inorganic chemistry   57 巻 ( 24 ) 頁： 15289 - 15298   2018年12月

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   57 巻 ( 23 ) 頁： 14603 - 14616   2018年12月

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

Phung QM, Pierloot K

Physical chemistry chemical physics : PCCP   20 巻 ( 25 ) 頁： 17009 - 17019   2018年6月

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   14 巻 ( 5 ) 頁： 2446 - 2455   2018年5月

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

Phung QM, Domingo A, Pierloot K

Chemistry (Weinheim an der Bergstrasse, Germany)   24 巻 ( 20 ) 頁： 5183 - 5190   2018年4月

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   29 巻 ( 11 ) 頁： 4654 - 4666   2017年5月

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   19 巻 ( 16 ) 頁： 10590 - 10601   2017年4月

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   13 巻 ( 2 ) 頁： 537 - 553   2017年2月

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   12 巻 ( 9 ) 頁： 4352 - 4361   2016年8月

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   55 巻 ( 11 ) 頁： 5168 - 5179   2016年2月

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   119 巻 ( 12 ) 頁： 6592 - 6603   2015年3月

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

Quan Manh Phung, Zoila Barandiarán, Luis Seijo

Theoretical Chemistry Accounts   134 巻 ( 3 )   2015年2月

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

Journal of Chemical Theory and Computation

Journal of Chemical Theory and Computation   10 巻 ( 9 ) 頁： 3681 - 3688   2014年7月

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   16 巻 ( 17 ) 頁： 7927 - 7938   2014年3月

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   117 巻 ( 38 ) 頁： 19442 - 19453   2013年8月

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   131 巻 ( 7 )   2012年6月

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   8 巻 ( 3 ) 頁： 883 - 892   2012年2月