0000000001031347

AUTHOR

Liviu Ungur

showing 6 related works from this author

Cover Picture: Dynamic Magnetic and Optical Insight into a High Performance Pentagonal Bipyramidal DyIII Single-Ion Magnet (Chem. Eur. J. 24/2017)

2017

LanthanideSingle ionChemistryOrganic Chemistrychemistry.chemical_element02 engineering and technologyGeneral Chemistry010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesCatalysis0104 chemical sciencesCrystallographyPentagonal bipyramidal molecular geometryMagnetDysprosiumCover (algebra)0210 nano-technologyChemistry - A European Journal
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OpenMolcas: From Source Code to Insight

2019

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 multico…

Wave functionSource codeField (physics)Computer sciencemedia_common.quotation_subjectInterfacesSemiclassical physics010402 general chemistry0601 Biochemistry and Cell Biology01 natural sciencesComputational scienceNOChemical calculationsMathematical methodschemical calculations ; electron correlation ; interfaces ; mathematical methods ; wave function0103 physical sciences0307 Theoretical and Computational ChemistryPhysical and Theoretical ChemistryWave functionWave function Interfaces Chemical calculations Mathematical methods Electron correlationComputingMilieux_MISCELLANEOUSmedia_commonChemical Physics010304 chemical physicsBasis (linear algebra)business.industryDensity matrix renormalization groupElectron correlationSoftware development0803 Computer Software0104 chemical sciencesComputer Science ApplicationsVisualization[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrybusiness
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Dynamic Magnetic and Optical Insight into a High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnet

2017

The pentagonal bipyramidal single-ion magnets (SIMs) are among the most attractive prototypes of high-performance single-molecule magnets (SMMs). Here, a fluorescence-active phosphine oxide ligand CyPh2PO (=cyclohexyl(diphenyl)phosphine oxide) was introduced into [Dy(CyPh2PO)2(H2O)5]Br3⋅2 (CyPh2PO)⋅EtOH⋅3 H2O, and combined dynamic magnetic measurement, optical characterization, ab initio calculation, and magneto-optical correlation of this high-performance pseudo-D5h DyIII SIM with large Ueff (508(2) K) and high magnetic hysteresis temperature (19 K) were performed. This work provides a deeper insight into the rational design of promising molecular magnets.

Ab initioNanotechnology010402 general chemistry01 natural sciencesCatalysisdynamic magnetic measurementschemistry.chemical_compoundPentagonal bipyramidal molecular geometry[CHIM]Chemical SciencesPhysics::Chemical Physicssingle-molecule magnetsta116ComputingMilieux_MISCELLANEOUSPhosphine oxideSingle ionMolecular magnets010405 organic chemistryLigandOrganic ChemistryGeneral ChemistryMagnetic hysteresis0104 chemical sciencesCrystallographychemistryMagnetmolecular magnetsChemistry: A European Journal
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Dynamic Magnetic and Optical Insight into a High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnet

2017

The pentagonal bipyramidal single-ion magnets (SIMs) are among the most attractive prototypes of high-performance single-molecule magnets (SMMs). Here, a fluorescence-active phosphine oxide ligand CyPh2PO (=cyclohexyl(diphenyl)phosphine oxide) was introduced into [Dy(CyPh2PO)2(H2O)5]Br3⋅2 (CyPh2PO)⋅EtOH⋅3 H2O, and combined dynamic magnetic measurement, optical characterization, ab initio calculation, and magneto-optical correlation of this high-performance pseudo-D5h DyIII SIM with large Ueff (508(2) K) and high magnetic hysteresis temperature (19 K) were performed. This work provides a deeper insight into the rational design of promising molecular magnets. peerReviewed

molecular magnetssingle-molecule magnetsdynamic magnetic measurements
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CCDC 1519259: Experimental Crystal Structure Determination

2017

Related Article: Yan-Cong Chen, Jun-Liang Liu, Yan-Hua Lan, Zhi-Qiang Zhong, Akseli Mansikkamäki, Liviu Ungur, Quan-Wen Li, Jian-Hua Jia, Liviu F. Chibotaru, Jun-Bo Han, Wolfgang Wernsdorfer, Xiao-Ming Chen, and Ming-Liang Tong|2017|Chem.-Eur.J.|23|5708|doi:10.1002/chem.201606029

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterspenta-aqua-bis(cyclohexyl(diphenyl)phosphine oxide)-dysprosium(iii) tribromide bis(cyclohexyl(diphenyl)phosphine oxide) ethanol solvateExperimental 3D Coordinates
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CCDC 1519258: Experimental Crystal Structure Determination

2017

Related Article: Yan-Cong Chen, Jun-Liang Liu, Yan-Hua Lan, Zhi-Qiang Zhong, Akseli Mansikkamäki, Liviu Ungur, Quan-Wen Li, Jian-Hua Jia, Liviu F. Chibotaru, Jun-Bo Han, Wolfgang Wernsdorfer, Xiao-Ming Chen, and Ming-Liang Tong|2017|Chem.-Eur.J.|23|5708|doi:10.1002/chem.201606029

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterspenta-aqua-bis(cyclohexyl(diphenyl)phosphine oxide)-yttrium(iii) penta-aqua-bis(cyclohexyl(diphenyl)phosphine oxide)-dysprosium(iii) tribromide bis(cyclohexyl(diphenyl)phosphine oxide) ethanol solvateExperimental 3D Coordinates
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