Cobalt(II) Pentaaza-Macrocyclic Schiff Base Complex as Catalyst for Light-Driven Hydrogen Evolution in Water: Electrochemical Generation and Theoretical Investigation of the One-Electron Reduced Species.
Sign Up to like & getrecommendations! Published in 2019 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.9b00447
Abstract: We previously reported that the tetraazamacrocyclic Schiff base complex [CoIII(CR14)(X)2] n+ (CR14 = 2,12-dimethyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),2,11,13,15-pentaene, X = Cl ( n = 1) (1-Cl2) or H2O ( n = 3) (1-(H2O)2)) is a very efficient H2-evolving catalyst… read more here.
Keywords: catalyst; electron reduced; base complex; pentaaza macrocyclic ... See more keywords
Efficient Computation of Two-Electron Reduced Density Matrices via Selected Configuration Interaction
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00738
Abstract: We create an approach to efficiently calculate two-electron reduced density matrices (2-RDMs) using selected configuration interaction wavefunctions. This is demonstrated using the specific example of Monte Carlo configuration interaction (MCCI). The computation of the 2-RDMs… read more here.
Keywords: computation; configuration; electron reduced; configuration interaction ... See more keywords
Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00988
Abstract: Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF, variational 2-RDM (v2RDM) driven CASSCF captures… read more here.
Keywords: pair density; electron reduced; two electron; density ... See more keywords
Activation of the catalytic function of formaldehyde dehydrogenase for formate reduction by single-electron reduced methylviologen
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DOI: 10.1039/c8nj02211a
Abstract: The kinetic properties of formate reduction to formaldehyde with formaldehyde dehydrogenase (FldDH) using single-electron reduced methylviologen (MV˙) as a co-enzyme were clarified. By using natural co-enzyme NADH, actually, no formaldehyde production due to formate reduction… read more here.
Keywords: formate reduction; reduction; single electron; electron reduced ... See more keywords
Noise-assisted energy transfer from the dilation of the set of one-electron reduced density matrices
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemical Physics"
DOI: 10.1063/1.4982927
Abstract: Noise-assisted energy transfer can be explained geometrically in terms of the set of one-electron reduced density matrices (1-RDMs) [R. Chakraborty and D. A. Mazziotti, Phys. Rev. A 91, 010101(R) (2015)]. In this paper, we examine… read more here.
Keywords: energy transfer; one electron; electron reduced; set one ... See more keywords