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Sökning: WFRF:(Gendron Frédéric)

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1.
  • Galván, Ignacio Fdez., et al. (författare)
  • OpenMolcas : From Source Code to Insight
  • 2019
  • Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 15:11, s. 5925-5964
  • Tidskriftsartikel (refereegranskat)abstract
    • In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the commercial MOLCAS product to the open-source platform. The paper initially describes the technical details of the new software development platform. This is followed by brief presentations of many new methods, implementations, and features of the OpenMolcas program suite. These developments include novel wave function methods such as stochastic complete active space self-consistent field, density matrix renormalization group (DMRG) methods, and hybrid multiconfigurational wave function and density functional theory models. Some of these implementations include an array of additional options and functionalities. The paper proceeds and describes developments related to explorations of potential energy surfaces. Here we present methods for the optimization of conical intersections, the simulation of adiabatic and nonadiabatic molecular dynamics, and interfaces to tools for semiclassical and quantum mechanical nuclear dynamics. Furthermore, the Article describes features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism, and properties. Finally, the paper describes a number of built-in and add-on features to support the OpenMolcas platform with postcalculation analysis and visualization, a multiscale simulation option using frozen-density embedding theory, and new electronic and muonic basis sets.
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2.
  • Sahadevan, Suchithra Ashoka, et al. (författare)
  • Combined Experimental/Theoretical Study on the Luminescent Properties of Homoleptic/Heteroleptic Erbium(III) Anilate-Based 2D Coordination Polymers
  • 2021
  • Ingår i: Inorganic Chemistry. - : American Chemical Society (ACS). - 0020-1669 .- 1520-510X. ; 60:23, s. 17765-17774
  • Tidskriftsartikel (refereegranskat)abstract
    • The synthesis, structural and photophysical characterization, and theoretical studies on homo/heteroleptic neutral 2D-layered coordination polymers (CPs), obtained by combining the Er-III in ion with chlorocyananilate (ClCNAn) and/or tetrafluoroterephthalate (F4BDC) linkers, are herein reported. The structure of the heteroleptic Er-III-based CP, formulated as [Er-2(CICNAn)(2)(F4BDC)(DMSO)(6)](n) (1) is also reported. 1 crystallizes in the triclinic P1 space group, and the structure consists of neutral 2D layers formed by Er-III ions linked through the two linkers oriented in such a way that the neighboring 2D layers are eclipsed along the a axis, leading to parallelogram-like cavities. Photophysical measurements highlight the prominent role of chlorocyananilate linkers as optical antennas toward lanthanide ions, while wave-function-theory analysis supports the experimental findings, providing evidence for the effect of ligand substitution on the luminescence properties of homo/heteroleptic 2D CPs.
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