LEADER 04091nam 22006495 450 001 9910736988503321 005 20251008143600.0 010 $a3-031-31038-1 024 7 $a10.1007/978-3-031-31038-6 035 $a(MiAaPQ)EBC30679932 035 $a(Au-PeEL)EBL30679932 035 $a(DE-He213)978-3-031-31038-6 035 $a(PPN)272261645 035 $a(CKB)27942468700041 035 $a(EXLCZ)9927942468700041 100 $a20230807d2023 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aComputational Modelling of Molecular Nanomagnets /$fedited by Gopalan Rajaraman 205 $a1st ed. 2023. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2023. 215 $a1 online resource (507 pages) 225 1 $aChallenges and Advances in Computational Chemistry and Physics,$x2542-4483 ;$v34 311 08$aPrint version: Rajaraman, Gopalan Computational Modelling of Molecular Nanomagnets Cham : Springer International Publishing AG,c2023 9783031310379 327 $aAb initio investigation of anisotropic magnetism and magnetization blocking in metal complexes -- Analytical derivations for the description of magnetic anisotropy in transition metal complexes -- Calculations of Magnetic Exchange in Multinuclear Compounds -- Exact diagonalization techniques for quantum spin systems -- Modeling magnetic properties of actinide complexes -- Spin-Phonon Relaxation in Magnetic Molecules: Theory, Predictions and Insights -- Ab initio Modelling of Lanthanide Based Molecular Magnets: Where to from Here? -- Molecular Magnets on Surfaces: in silico recipes for a successful marriage -- Theoretical Approaches for Electron Transport through Magnetic Molecules. 330 $aThis book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several outstanding problems in this area. This contributed volume discusses the theoretical foundation of the modelling of molecular magnets, starting from fitting the experimental magnetic data of very large molecules to the theory of pseudo-spin Hamiltonian approach and spin-phonon relaxations mechanisms, while it also presents examples of contemporary applications of both transition metal and lanthanide molecular magnets. In addition, the transport characteristics of molecules when placed at an interface and how these assemble on surfaces are also reviewed. This book is a great tool for researchers working in the fields of molecular magnetism and computational/theoretical chemistry and will also benefit graduate students specializing in physical-inorganic chemistry and molecular modelling. Chapter 6 is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com. 410 0$aChallenges and Advances in Computational Chemistry and Physics,$x2542-4483 ;$v34 606 $aCoordination compounds 606 $aMagnetic materials 606 $aChemistry$xData processing 606 $aQuantum theory 606 $aComputer simulation 606 $aCoordination Chemistry 606 $aMagnetic Materials 606 $aComputational Chemistry 606 $aQuantum Simulations 615 0$aCoordination compounds. 615 0$aMagnetic materials. 615 0$aChemistry$xData processing. 615 0$aQuantum theory. 615 0$aComputer simulation. 615 14$aCoordination Chemistry. 615 24$aMagnetic Materials. 615 24$aComputational Chemistry. 615 24$aQuantum Simulations. 676 $a546.2242 701 $aRajaraman$b Gopalan$01381786 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910736988503321 996 $aComputational Modelling of Molecular Nanomagnets$93424619 997 $aUNINA