Research graph
References from Π- versus σ-mediated 5f Superexchange in Diuranium(IV) complexes: A broken-symmetry DFT study. Local targets link to admitted publications; unresolved targets remain external evidence.
Crystal and molecular structure of and magnetic coupling in two complexes containing gadolinium(III) and copper(II) ions
10.1021/ja00312a054 · 1985 · External reference
Magnetism of lanthanides in molecular materials with transition-metal ions and organic radicals
10.1021/cr010303r · 2002 · External reference
Quantum tunneling of magnetization and related phenomena in molecular materials
10.1002/anie.200390099 · 2003 · External reference
Molecular cluster magnets
2003 · External reference
High-spin molecules: [Mn12O12(O2CR)16(H2O)4]
10.1021/ja00058a027 · 1993 · External reference
Magnetic bistability in a metal-ion cluster
10.1038/365141a0 · 1993 · External reference
The mechanism of spin polarization in aromatic free radicals
10.1007/s002140000132 · 2000 · External reference
Two linear undecanickel mixed-valence complexes: increasing the size and the scope of the electronic properties of nickel metal strings
10.1002/anie.201006695 · 2011 · External reference
Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes
10.1002/(sici)1096-987x(199910)20:13<1391::aid-jcc6>3.0.co;2-j · 1999 · External reference
About the calculation of exchange coupling constants in polynuclear transition metal complexes
10.1002/jcc.10257 · 2003 · External reference
Exchange coupling in transition-metal complexes via density-functional theory: comparison and reliability of different basis set approaches
10.1063/1.1999631 · 2005 · External reference
Unresolved reference
1993 · External reference
Long-distance magnetic coupling in dinuclear copper(II) complexes with oligo-Para-phenylenediamine bridging ligands
10.1016/j.ica.2009.12.007 · 2010 · External reference
A dinuclear copper(II) complex with a Cu(O,N–O)Cu bridging core: structural and magnetic (experimental and density functional theory) studies
10.1016/j.ica.2003.12.037 · 2004 · External reference
Valence bond description of antiferromagnetic coupling in transition metal dimers
10.1063/1.440939 · 1981 · External reference
Ligand spin polarization and antiferromagnetic coupling in transition metal dimers
10.1016/0301-0104(86)80192-6 · 1986 · External reference
Orbital interactions, electron delocalization and spin coupling in iron-sulfur clusters
10.1016/0010-8545(95)07011-l · 1995 · External reference
DFT description of the magnetic properties and electron localization in dinuclear di-μ-oxo-bridged manganese complexes
10.1002/1521-3765(20021104)8:21<5019::aid-chem5019>3.0.co;2-y · 2002 · External reference
Magnetic coupling in bis-nitronylnitroxide radicals: the role of aromatic bridges
10.1063/1.3077029 · 2009 · External reference
Validation of the DFT/N07D computational model on the magnetic, vibrational, and electronic properties of vinyl radical
10.1039/b915246f · 2010 · External reference
Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches
10.1021/jp102232c · 2010 · External reference
The vitality of uranium molecular chemistry at the dawn of the 21st century
10.1039/b603463b · 2006 · External reference
Quantifying exchange coupling in f-ion pairs using the diamagnetic substitution method
10.1021/ic100120d · 2010 · External reference
A comparison of 4f vs 5f metal–metal bonds in (CpSiMe3)3M–ECp* (M = Nd, U; E = Al, Ga; Cp* = C5Me5): synthesis, thermodynamics, magnetism, and electronic structure
10.1021/ja904565j · 2009 · External reference
Magnetic exchange coupling in actinide-containing molecules
10.1021/ic801303w · 2009 · External reference
[(MeC5H4)3U]2[μ-1,4-N2C6H4]: a bimetallic molecule with antiferromagnetic coupling between the uranium centers
10.1021/ja00167a092 · 1990 · External reference
Arene-bridged diuranium complexes: inverted sandwiches supported by δ backbonding
10.1021/ja994484e · 2000 · External reference
Towards uranium catalysts
10.1038/nature07372 · 2008 · External reference
A general and modular synthesis of monoimidouranium(IV) dihalides
10.1021/ic200377b · 2011 · External reference
Back bonding without σ-bonding: a unique π-complex of dinitrogen with uranium
10.1016/s0022-328x(01)00804-x · 2001 · External reference
Electronic structure of [U2(μ2-N2)(η5-C5Me5)2(η8-C8H4(SiPri3)2)2]
10.1021/om0305824 · 2004 · External reference
Experimental and theoretical comparison of actinide and lanthanide bonding in M[N(EPR2)2]3 complexes (M = U, Pu, La, Ce; E = S, se, Te; R = Ph, iPr, H)
10.1021/ic701618a · 2008 · External reference
Multi-electron reduction from alkyl/hydride ligand combinations in U4+ complexes
10.1021/ja805107v · 2008 · External reference
Magnetic exchange coupling in chloride-bridged 5f-3d heterometallic complexes generated via insertion into a uranium(IV) dimethylpyrazolate dimer
10.1021/ja0725044 · 2007 · External reference
Redox processes in a uranium bis(1,1′-diamidoferrocene) complex
10.1021/ic700457h · 2007 · External reference
Density functional studies on the exchange interaction of a dinuclear Gd(III)-cu(II) complex: method assessment, magnetic coupling mechanism, and magneto-structural correlations
10.1039/b817540c · 2009 · External reference
4f-5f heterotrimetallic complexes exhibiting electrochemical and magnetic communication
10.1021/ja057808+ · 2006 · External reference
1,4-Dicyanobenzene as a scaffold for the preparation of bimetallic actinide complexes exhibiting metal-metal communication
10.1002/chem.200800585 · 2008 · External reference
Direct comparison of the magnetic and electronic properties of samarocene and ytterbocene terpyridine complexes
10.1021/ic8001465 · 2008 · External reference
Cation–cation interactions, magnetic communication, and reactivity of the pentavalent uranium ion [U(NtBu)2]+
10.1002/anie.200806190 · 2009 · External reference
Experimental evidence for magnetic exchange in di- and trinuclear uranium(IV) ethynylbenzene complexes
10.1021/ic901986w · 2010 · External reference
10.1016/s0010-8545(98)00061-7
10.1016/s0010-8545(98)00061-7 · External reference
Synthesis and crystal structure of [U(η-C8H8)]2[μ-η4:η4-HN(CH2)3N(CH2)2N(CH2)3NH], a dinuclear compound with a bridging tetra-amide ligand
10.1016/s0022-328x(99)00729-9 · 2000 · External reference
Syntheses, X-ray crystal structures, and magnetic properties of novel linear UIV complexes (M = co, Ni, cu, Zn)
10.1002/1521-3765(20020215)8:4<773::aid-chem773>3.0.co;2-1 · 2002 · External reference
Versatility of the nature of the magnetic cu(II)-U(IV) interaction. Syntheses, crystal structures and magnetic properties of Cu2U and CuU compounds
10.1039/b304414a · 2003 · External reference
Synthesis, structure, and magnetic behavior of a series of trinuclear Schiff base complexes of 5f (UIV, ThIV) and 3d (CuII, ZnII) ions
10.1021/ic0512375 · 2006 · External reference
Diuranium inverted sandwiches involving naphthalene and cyclooctatetraene
10.1021/ja026200n · 2002 · External reference
Structure, reactivity, and density functional theory analysis of the six-electron reductant, [(C5Me5)2U]2(μ-η6:η6-C6H6), synthesized via a new mode of (C5Me5)3M reactivity
10.1021/ja0463886 · 2004 · External reference
A weak interaction between iron and uranium in uranium alkyl complexes supported by ferrocene diamide ligands
10.1021/om700541u · 2008 · External reference
Polynuclear cation−cation complexes of pentavalent uranyl: relating stability and magnetic properties to structure
10.1021/ja804766r · 2008 · External reference
Mixed valency in a uranium multimetallic complex
10.1002/ange.200705781 · 2008 · External reference
A delocalized arene-bridged diuranium single-molecule magnet
10.1038/nchem.1028 · 2011 · External reference
Benzoquinonoid-bridged dinuclear actinide complexes
10.1039/c7dt02728a · 2017 · External reference
Density-functional theory of spin polarization and spin coupling in iron-sulfur clusters
10.1016/s0898-8838(08)60070-7 · 1992 · External reference
Unresolved reference
2001 · External reference
Beitrag zur Theorie des Ferromagnetismus
10.1007/bf02980577 · 1925 · External reference
The electronic structures of biradicals in the unrestricted Hartree-Fock approximation
10.1016/0009-2614(75)80169-2 · 1975 · External reference
Unrestricted Hartree-Fock theory and its applications to molecules and chemical reactions
10.1002/qua.560200502 · 1981 · External reference
Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions
10.1016/0009-2614(88)87049-0 · 1988 · External reference
Effective exchange integrals for open-shell species by density functional methods
10.1016/0009-2614(94)01221-0 · 1994 · External reference
Ab initio computations of effective exchange integrals for H-H, H-he-H and Mn2O2 complex: comparison of broken-symmetry approaches
10.1016/s0009-2614(00)00166-4 · 2000 · External reference
Remarks on the proper use of the broken symmetry approach to magnetic coupling
10.1021/jp9711757 · 1997 · External reference
Unresolved reference
2000 · External reference
DFT calculations of molecular magnetic properties of coordination compounds
10.1016/s0010-8545(02)00330-2 · 2003 · External reference
Some considerations on the proper use of computational tools in transition metal chemistry
10.1016/j.ica.2008.03.076 · 2008 · External reference
Comparison of density functionals for energy and structural differences between the high-[5T2g:(t2g)4(eg)2] and low-[1A1g:(t2g)6(eg)] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+
10.1063/1.1839854 · 2005 · External reference
Prediction of molecular properties and molecular spectroscopy with density functional theory: from fundamental theory to exchange-coupling
10.1016/j.ccr.2008.05.014 · 2009 · External reference
Metal-metal bond length variability in Co3(dipyridylamide)4Cl2: bond-stretch isomerism, crystal field effects, or spin transition process? A DFT study
10.1021/ja0103142 · 2001 · External reference
Electron delocalization in nickel metallic wires: a DFT investigation of Ni3(dpa)4Cl2 and [Ni3(dpa)4]3+ (dpa = dipyridylamide) and extension to higher nuclearity chains
10.1021/ic040011j · 2004 · External reference
Even-numbered metal chain complexes: synthesis, characterization, and DFT analysis of [Ni4(μ4-Tsdpda)4(H2O)2](Tsdpda-2 = N-(p-toluenesulfonyl)dipyridyldiamido), [Ni4(μ4-Tsdpda)4]+, and related Ni4 string complexes
10.1021/ic0612505 · 2006 · External reference
Ru2M(dpa)4Cl2 (M = cu, Ni): synthesis, characterization, and theoretical analysis of asymmetric heterometal string complexes of the dipyridylamide family
10.1002/ejic.200701159 · 2008 · External reference
DFT modelling of the magnetic coupling in a di- and in a trinuclear Robson-type complexes of CuII
10.1002/jccs.200900003 · 2009 · External reference
On the calculation and modeling of magnetic exchange interactions in weakly bonded systems: the case of the ferromagnetic copper(II) μ2-azido bridged complexes
10.1021/ic9812306 · 1999 · External reference
Comment on “about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error”
10.1063/1.2178791 · 2006 · External reference
DFT studies on the magnetic exchange across the cyanide bridge
10.1021/jp066020q · 2006 · External reference
Combined ligand field and density functional theory analysis of the magnetic anisotropy in oligonuclear complexes based on FeIII−CN−MII exchange-coupled pairs
10.1021/ic701702x · 2008 · External reference
Cyanometalate-bridged oligonuclear transition metal complexes—possibilities for a rational design of SMMs
10.1016/j.ccr.2009.01.033 · 2009 · External reference
Calculation of exchange coupling constants of transition metal complexes with DFT
10.1021/jp900752p · 2009 · External reference
Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations
10.1063/1.1286418 · 2000 · External reference
Theoretical studies of magnetic interactions in Mn(II)(hfac)2{di(4-pyridyl)phenylcarbene} and cu(II)(hfac)2{di(4-pyridyl)phenylcarbene}
10.1021/ja015967x · 2002 · External reference
A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems
10.1016/j.cplett.2006.10.023 · 2006 · External reference
Density-functional thermochemistry. III. The role of exact exchange
10.1063/1.464913 · 1993 · External reference
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
10.1103/physrevb.37.785 · 1988 · External reference
Relativistic effects in structural chemistry
10.1021/cr00085a006 · 1988 · External reference
Density-functional exchange-energy approximation with correct asymptotic behavior
10.1103/physreva.38.3098 · 1988 · External reference
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
10.1103/physrevb.33.8822 · 1986 · External reference
Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study
10.1007/s00894-020-04552-9 · 2020 · External reference
A relativistic DFT study of the electron affinity of the biscyclopentadienyl uranium complexes Cp*2UX2
10.1016/j.theochem.2010.02.007 · 2010 · External reference
Density functional theory investigations of the homoleptic tris(dithiolene) complexes [M(dddt)3]−q (q = 3, 2; M = Nd3+ and U3+/4+) related to lanthanide(III)/actinide(III) differentiation
10.1021/ic902135t · 2010 · External reference
Electron affinities of biscyclopentadienyl and phospholyl uranium(IV) borohydride complexes: experimental and DFT studies
10.1016/j.crci.2010.05.009 · 2010 · External reference
Theoretical investigation of the electronic structure and magnetic properties of oxo-bridged uranyl(V) dinuclear and trinuclear complexes
10.1021/acs.inorgchem.9b01237 · 2019 · External reference
Copper(II) complexes with 2,5-bis(2-pyridyl)pyrazine and 1,1,3,3-tetracyano-2-ethoxypropenide anion: syntheses, crystal structures and magnetic properties
10.1016/j.poly.2009.02.029 · 2009 · External reference
Syntheses, crystal structures and magnetic properties of dinuclear copper(II) complexes with pyrazino[2,3-f][4,7]phenanthroline (pap) as bridging ligand
10.1039/a907658a · 2000 · External reference
Broken symmetry approach and density functional theory calculations for heterospin system consisting of copper(II) and aminoxyl radicals
10.1016/j.chemphys.2006.07.042 · 2006 · External reference
Theoretical investigation of magnetic properties of a heterospin system consisting of manganese(II) [Mn(hfac)2(4NOPy)2]: a broken symmetry approach combined with density functional theory
10.1016/j.theochem.2008.07.018 · 2008 · External reference
Broken symmetry approach and density functional theory investigation on hetero-spin system consisting of copper(II) and aminoxyl radicals: comparison and reliability of different basis sets approaches
10.1016/j.theochem.2008.11.002 · 2009 · External reference
Magnetic coupling constants and spin density maps for heterobinuclear complexes GdCu(OTf)3(bdmap)2(H2O)·THF, [Gd(C4H7ON)4(H2O)3][Fe(CN)6]·2H2O, and [Gd(C4H7ON)4(H2O)3][Cr(CN)6]·2H2O: a density functional study
10.1021/jp994093m · 2000 · External reference
Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. I. Cluster models of K2NiF4-type solids
10.1063/1.1567251 · 2003 · External reference
Electronic structure and magneto-structural correlations study of Cu2UL trinuclear Schiff base complexes: a 3d–5f–3d case
10.1021/acs.jpca.2c08755 · 2023 · External reference
Recent advances in computational modelling of mononuclear actinide single molecule magnets
10.1039/d4qi02326a · 2025 · External reference
The resolution of the weak-exchange limit made rigorous, simple and general in binuclear complexes
10.1039/d3cp04943d · 2024 · External reference
Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes
10.1002/(sici)1096-987x(199910)20:13<1391::aid-jcc6>3.0.co;2-j · ExternalCitation · doi-reference
Syntheses, X-ray crystal structures, and magnetic properties of novel linear UIV complexes (M = co, Ni, cu, Zn)
10.1002/1521-3765(20020215)8:4<773::aid-chem773>3.0.co;2-1 · ExternalCitation · doi-reference
DFT description of the magnetic properties and electron localization in dinuclear di-μ-oxo-bridged manganese complexes
10.1002/1521-3765(20021104)8:21<5019::aid-chem5019>3.0.co;2-y · ExternalCitation · doi-reference
Mixed valency in a uranium multimetallic complex
10.1002/ange.200705781 · ExternalCitation · doi-reference
Quantum tunneling of magnetization and related phenomena in molecular materials
10.1002/anie.200390099 · ExternalCitation · doi-reference
Cation–cation interactions, magnetic communication, and reactivity of the pentavalent uranium ion [U(NtBu)2]+
10.1002/anie.200806190 · ExternalCitation · doi-reference
Two linear undecanickel mixed-valence complexes: increasing the size and the scope of the electronic properties of nickel metal strings
10.1002/anie.201006695 · ExternalCitation · doi-reference
1,4-Dicyanobenzene as a scaffold for the preparation of bimetallic actinide complexes exhibiting metal-metal communication
10.1002/chem.200800585 · ExternalCitation · doi-reference
Ru2M(dpa)4Cl2 (M = cu, Ni): synthesis, characterization, and theoretical analysis of asymmetric heterometal string complexes of the dipyridylamide family
10.1002/ejic.200701159 · ExternalCitation · doi-reference
About the calculation of exchange coupling constants in polynuclear transition metal complexes
10.1002/jcc.10257 · ExternalCitation · doi-reference
DFT modelling of the magnetic coupling in a di- and in a trinuclear Robson-type complexes of CuII
10.1002/jccs.200900003 · ExternalCitation · doi-reference
Unrestricted Hartree-Fock theory and its applications to molecules and chemical reactions
10.1002/qua.560200502 · ExternalCitation · doi-reference
Beitrag zur Theorie des Ferromagnetismus
10.1007/bf02980577 · ExternalCitation · doi-reference
The mechanism of spin polarization in aromatic free radicals
10.1007/s002140000132 · ExternalCitation · doi-reference
Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study
10.1007/s00894-020-04552-9 · ExternalCitation · doi-reference
The electronic structures of biradicals in the unrestricted Hartree-Fock approximation
10.1016/0009-2614(75)80169-2 · ExternalCitation · doi-reference
Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions
10.1016/0009-2614(88)87049-0 · ExternalCitation · doi-reference
Effective exchange integrals for open-shell species by density functional methods
10.1016/0009-2614(94)01221-0 · ExternalCitation · doi-reference
Orbital interactions, electron delocalization and spin coupling in iron-sulfur clusters
10.1016/0010-8545(95)07011-l · ExternalCitation · doi-reference
Ligand spin polarization and antiferromagnetic coupling in transition metal dimers
10.1016/0301-0104(86)80192-6 · ExternalCitation · doi-reference
Prediction of molecular properties and molecular spectroscopy with density functional theory: from fundamental theory to exchange-coupling
10.1016/j.ccr.2008.05.014 · ExternalCitation · doi-reference
Cyanometalate-bridged oligonuclear transition metal complexes—possibilities for a rational design of SMMs
10.1016/j.ccr.2009.01.033 · ExternalCitation · doi-reference
Broken symmetry approach and density functional theory calculations for heterospin system consisting of copper(II) and aminoxyl radicals
10.1016/j.chemphys.2006.07.042 · ExternalCitation · doi-reference
A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems
10.1016/j.cplett.2006.10.023 · ExternalCitation · doi-reference
Electron affinities of biscyclopentadienyl and phospholyl uranium(IV) borohydride complexes: experimental and DFT studies
10.1016/j.crci.2010.05.009 · ExternalCitation · doi-reference
A dinuclear copper(II) complex with a Cu(O,N–O)Cu bridging core: structural and magnetic (experimental and density functional theory) studies
10.1016/j.ica.2003.12.037 · ExternalCitation · doi-reference
Some considerations on the proper use of computational tools in transition metal chemistry
10.1016/j.ica.2008.03.076 · ExternalCitation · doi-reference
Long-distance magnetic coupling in dinuclear copper(II) complexes with oligo-Para-phenylenediamine bridging ligands
10.1016/j.ica.2009.12.007 · ExternalCitation · doi-reference
Copper(II) complexes with 2,5-bis(2-pyridyl)pyrazine and 1,1,3,3-tetracyano-2-ethoxypropenide anion: syntheses, crystal structures and magnetic properties
10.1016/j.poly.2009.02.029 · ExternalCitation · doi-reference
Theoretical investigation of magnetic properties of a heterospin system consisting of manganese(II) [Mn(hfac)2(4NOPy)2]: a broken symmetry approach combined with density functional theory
10.1016/j.theochem.2008.07.018 · ExternalCitation · doi-reference
Broken symmetry approach and density functional theory investigation on hetero-spin system consisting of copper(II) and aminoxyl radicals: comparison and reliability of different basis sets approaches
10.1016/j.theochem.2008.11.002 · ExternalCitation · doi-reference
A relativistic DFT study of the electron affinity of the biscyclopentadienyl uranium complexes Cp*2UX2
10.1016/j.theochem.2010.02.007 · ExternalCitation · doi-reference
Ab initio computations of effective exchange integrals for H-H, H-he-H and Mn2O2 complex: comparison of broken-symmetry approaches
10.1016/s0009-2614(00)00166-4 · ExternalCitation · doi-reference
DFT calculations of molecular magnetic properties of coordination compounds
10.1016/s0010-8545(02)00330-2 · ExternalCitation · doi-reference
10.1016/s0010-8545(98)00061-7
10.1016/s0010-8545(98)00061-7 · ExternalCitation · doi-reference
Back bonding without σ-bonding: a unique π-complex of dinitrogen with uranium
10.1016/s0022-328x(01)00804-x · ExternalCitation · doi-reference
Synthesis and crystal structure of [U(η-C8H8)]2[μ-η4:η4-HN(CH2)3N(CH2)2N(CH2)3NH], a dinuclear compound with a bridging tetra-amide ligand
10.1016/s0022-328x(99)00729-9 · ExternalCitation · doi-reference
Density-functional theory of spin polarization and spin coupling in iron-sulfur clusters
10.1016/s0898-8838(08)60070-7 · ExternalCitation · doi-reference
Theoretical investigation of the electronic structure and magnetic properties of oxo-bridged uranyl(V) dinuclear and trinuclear complexes
10.1021/acs.inorgchem.9b01237 · ExternalCitation · doi-reference
Electronic structure and magneto-structural correlations study of Cu2UL trinuclear Schiff base complexes: a 3d–5f–3d case
10.1021/acs.jpca.2c08755 · ExternalCitation · doi-reference
Relativistic effects in structural chemistry
10.1021/cr00085a006 · ExternalCitation · doi-reference
Magnetism of lanthanides in molecular materials with transition-metal ions and organic radicals
10.1021/cr010303r · ExternalCitation · doi-reference
Electron delocalization in nickel metallic wires: a DFT investigation of Ni3(dpa)4Cl2 and [Ni3(dpa)4]3+ (dpa = dipyridylamide) and extension to higher nuclearity chains
10.1021/ic040011j · ExternalCitation · doi-reference
Synthesis, structure, and magnetic behavior of a series of trinuclear Schiff base complexes of 5f (UIV, ThIV) and 3d (CuII, ZnII) ions
10.1021/ic0512375 · ExternalCitation · doi-reference
Even-numbered metal chain complexes: synthesis, characterization, and DFT analysis of [Ni4(μ4-Tsdpda)4(H2O)2](Tsdpda-2 = N-(p-toluenesulfonyl)dipyridyldiamido), [Ni4(μ4-Tsdpda)4]+, and related Ni4 string complexes
10.1021/ic0612505 · ExternalCitation · doi-reference
Quantifying exchange coupling in f-ion pairs using the diamagnetic substitution method
10.1021/ic100120d · ExternalCitation · doi-reference
A general and modular synthesis of monoimidouranium(IV) dihalides
10.1021/ic200377b · ExternalCitation · doi-reference
Redox processes in a uranium bis(1,1′-diamidoferrocene) complex
10.1021/ic700457h · ExternalCitation · doi-reference
Experimental and theoretical comparison of actinide and lanthanide bonding in M[N(EPR2)2]3 complexes (M = U, Pu, La, Ce; E = S, se, Te; R = Ph, iPr, H)
10.1021/ic701618a · ExternalCitation · doi-reference
Combined ligand field and density functional theory analysis of the magnetic anisotropy in oligonuclear complexes based on FeIII−CN−MII exchange-coupled pairs
10.1021/ic701702x · ExternalCitation · doi-reference
Direct comparison of the magnetic and electronic properties of samarocene and ytterbocene terpyridine complexes
10.1021/ic8001465 · ExternalCitation · doi-reference
Magnetic exchange coupling in actinide-containing molecules
10.1021/ic801303w · ExternalCitation · doi-reference
Experimental evidence for magnetic exchange in di- and trinuclear uranium(IV) ethynylbenzene complexes
10.1021/ic901986w · ExternalCitation · doi-reference
Density functional theory investigations of the homoleptic tris(dithiolene) complexes [M(dddt)3]−q (q = 3, 2; M = Nd3+ and U3+/4+) related to lanthanide(III)/actinide(III) differentiation
10.1021/ic902135t · ExternalCitation · doi-reference
On the calculation and modeling of magnetic exchange interactions in weakly bonded systems: the case of the ferromagnetic copper(II) μ2-azido bridged complexes
10.1021/ic9812306 · ExternalCitation · doi-reference
High-spin molecules: [Mn12O12(O2CR)16(H2O)4]
10.1021/ja00058a027 · ExternalCitation · doi-reference
[(MeC5H4)3U]2[μ-1,4-N2C6H4]: a bimetallic molecule with antiferromagnetic coupling between the uranium centers
10.1021/ja00167a092 · ExternalCitation · doi-reference
Crystal and molecular structure of and magnetic coupling in two complexes containing gadolinium(III) and copper(II) ions
10.1021/ja00312a054 · ExternalCitation · doi-reference
Metal-metal bond length variability in Co3(dipyridylamide)4Cl2: bond-stretch isomerism, crystal field effects, or spin transition process? A DFT study
10.1021/ja0103142 · ExternalCitation · doi-reference
Theoretical studies of magnetic interactions in Mn(II)(hfac)2{di(4-pyridyl)phenylcarbene} and cu(II)(hfac)2{di(4-pyridyl)phenylcarbene}
10.1021/ja015967x · ExternalCitation · doi-reference
Diuranium inverted sandwiches involving naphthalene and cyclooctatetraene
10.1021/ja026200n · ExternalCitation · doi-reference
Structure, reactivity, and density functional theory analysis of the six-electron reductant, [(C5Me5)2U]2(μ-η6:η6-C6H6), synthesized via a new mode of (C5Me5)3M reactivity
10.1021/ja0463886 · ExternalCitation · doi-reference
4f-5f heterotrimetallic complexes exhibiting electrochemical and magnetic communication
10.1021/ja057808+ · ExternalCitation · doi-reference
Magnetic exchange coupling in chloride-bridged 5f-3d heterometallic complexes generated via insertion into a uranium(IV) dimethylpyrazolate dimer
10.1021/ja0725044 · ExternalCitation · doi-reference
Polynuclear cation−cation complexes of pentavalent uranyl: relating stability and magnetic properties to structure
10.1021/ja804766r · ExternalCitation · doi-reference
Multi-electron reduction from alkyl/hydride ligand combinations in U4+ complexes
10.1021/ja805107v · ExternalCitation · doi-reference
A comparison of 4f vs 5f metal–metal bonds in (CpSiMe3)3M–ECp* (M = Nd, U; E = Al, Ga; Cp* = C5Me5): synthesis, thermodynamics, magnetism, and electronic structure
10.1021/ja904565j · ExternalCitation · doi-reference
Arene-bridged diuranium complexes: inverted sandwiches supported by δ backbonding
10.1021/ja994484e · ExternalCitation · doi-reference
DFT studies on the magnetic exchange across the cyanide bridge
10.1021/jp066020q · ExternalCitation · doi-reference
Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches
10.1021/jp102232c · ExternalCitation · doi-reference
Calculation of exchange coupling constants of transition metal complexes with DFT
10.1021/jp900752p · ExternalCitation · doi-reference
Remarks on the proper use of the broken symmetry approach to magnetic coupling
10.1021/jp9711757 · ExternalCitation · doi-reference
Magnetic coupling constants and spin density maps for heterobinuclear complexes GdCu(OTf)3(bdmap)2(H2O)·THF, [Gd(C4H7ON)4(H2O)3][Fe(CN)6]·2H2O, and [Gd(C4H7ON)4(H2O)3][Cr(CN)6]·2H2O: a density functional study
10.1021/jp994093m · ExternalCitation · doi-reference
Electronic structure of [U2(μ2-N2)(η5-C5Me5)2(η8-C8H4(SiPri3)2)2]
10.1021/om0305824 · ExternalCitation · doi-reference
A weak interaction between iron and uranium in uranium alkyl complexes supported by ferrocene diamide ligands
10.1021/om700541u · ExternalCitation · doi-reference
Magnetic bistability in a metal-ion cluster
10.1038/365141a0 · ExternalCitation · doi-reference
Towards uranium catalysts
10.1038/nature07372 · ExternalCitation · doi-reference
A delocalized arene-bridged diuranium single-molecule magnet
10.1038/nchem.1028 · ExternalCitation · doi-reference
Syntheses, crystal structures and magnetic properties of dinuclear copper(II) complexes with pyrazino[2,3-f][4,7]phenanthroline (pap) as bridging ligand
10.1039/a907658a · ExternalCitation · doi-reference
Versatility of the nature of the magnetic cu(II)-U(IV) interaction. Syntheses, crystal structures and magnetic properties of Cu2U and CuU compounds
10.1039/b304414a · ExternalCitation · doi-reference
The vitality of uranium molecular chemistry at the dawn of the 21st century
10.1039/b603463b · ExternalCitation · doi-reference
Density functional studies on the exchange interaction of a dinuclear Gd(III)-cu(II) complex: method assessment, magnetic coupling mechanism, and magneto-structural correlations
10.1039/b817540c · ExternalCitation · doi-reference
Validation of the DFT/N07D computational model on the magnetic, vibrational, and electronic properties of vinyl radical
10.1039/b915246f · ExternalCitation · doi-reference
Benzoquinonoid-bridged dinuclear actinide complexes
10.1039/c7dt02728a · ExternalCitation · doi-reference
The resolution of the weak-exchange limit made rigorous, simple and general in binuclear complexes
10.1039/d3cp04943d · ExternalCitation · doi-reference
Recent advances in computational modelling of mononuclear actinide single molecule magnets
10.1039/d4qi02326a · ExternalCitation · doi-reference
Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations
10.1063/1.1286418 · ExternalCitation · doi-reference
Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. I. Cluster models of K2NiF4-type solids
10.1063/1.1567251 · ExternalCitation · doi-reference
Comparison of density functionals for energy and structural differences between the high-[5T2g:(t2g)4(eg)2] and low-[1A1g:(t2g)6(eg)] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+
10.1063/1.1839854 · ExternalCitation · doi-reference
Exchange coupling in transition-metal complexes via density-functional theory: comparison and reliability of different basis set approaches
10.1063/1.1999631 · ExternalCitation · doi-reference
Comment on “about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error”
10.1063/1.2178791 · ExternalCitation · doi-reference
Magnetic coupling in bis-nitronylnitroxide radicals: the role of aromatic bridges
10.1063/1.3077029 · ExternalCitation · doi-reference
Valence bond description of antiferromagnetic coupling in transition metal dimers
10.1063/1.440939 · ExternalCitation · doi-reference
Density-functional thermochemistry. III. The role of exact exchange
10.1063/1.464913 · ExternalCitation · doi-reference
Density-functional exchange-energy approximation with correct asymptotic behavior
10.1103/physreva.38.3098 · ExternalCitation · doi-reference
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
10.1103/physrevb.33.8822 · ExternalCitation · doi-reference
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
10.1103/physrevb.37.785 · ExternalCitation · doi-reference
