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The Journal of Physical Chemistry. A|August 31, 2023
Unraveling the Spin-State Energetics of FeN4 Complexes with Ab Initio MethodsQuan Manh Phung, Ho Ngoc Nam, Masaaki SaitowInorganic Chemistry|November 27, 2023
Local Oxidation States in {FeNO}6-8 Porphyrins: Insights from DMRG/CASSCF-CASPT2 CalculationsQuan Manh Phung, Ho Ngoc Nam, Abhik GhoshInorganic Chemistry|December 1, 2018
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational MethodsGeng Dong, Quan Manh Phung, Kristine Pierloot, et al.JACS Au|January 5, 2022
A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element DerivativesQuan Manh Phung, Yasin Muchammad, Takeshi Yanai, et al.Journal of Chemical Theory and Computation|April 4, 2018
Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC ApproachQuan Manh Phung, Milica Feldt, Jeremy N Harvey, et al.Physical Chemistry Chemical Physics : PCCP|November 20, 2020
Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis setsQuan Manh Phung, Masaya Hagai, Xiao-Gen Xiong, et al.Journal of Chemical Theory and Computation|July 3, 2019
Ab Initio Calculations for Spin-Gaps of Non-Heme Iron ComplexesQuan Manh Phung, Carlos Martín-Fernández, Jeremy N Harvey, et al.Journal of Chemical Theory and Computation|February 28, 2020
Combination of a Voronoi-Type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot ApplicationsQuan Manh Phung, Yuki Komori, Takeshi Yanai, et al.Physical Chemistry Chemical Physics : PCCP|April 12, 2017
H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methodsGeng Dong, Quan Manh Phung, Simon D Hallaert, et al.Inorganic Chemistry|January 23, 2025
NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6-10 ComplexesQuan Manh Phung, Ho Ngoc Nam, Vic Austen, et al.Pageof 5