On the public citation graph
Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT
0 signed · 162 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199910)20:13<1391::aid-jcc6>3.0.co;2-jopenalex-snapshot
Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes
inferredcites →https://doi.org/10.1002/anie.199606271openalex-snapshot
Magneto‐Structural Correlations in Dinuclear d1d1 Complexes: Structure and Magnetochemistry of Two Ferromagnetically Coupled Vanadium( IV ) Dimers
inferredcites →https://doi.org/10.1002/anie.200390099openalex-snapshot
Quantum Tunneling of Magnetization and Related Phenomena in Molecular Materials
inferredcites →https://doi.org/10.1002/ejic.200300493openalex-snapshot
A Theoretical Study of the Exchange Coupling in Hydroxo‐ and Alkoxo‐Bridged Dinuclear Oxovanadium( IV ) Compounds
inferredcites →https://doi.org/10.1002/jcc.1058openalex-snapshot
6‐31G* basis set for third‐row atoms
inferredcites →https://doi.org/10.1002/jcc.540070313openalex-snapshot
Molecular orbital theory of the properties of inorganic and organometallic compounds 4. Extended basis sets for third‐and fourth‐row, main‐group elements
inferredcites →https://doi.org/10.1002/jcc.540080615openalex-snapshot
Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for second‐row transition metals
inferredcites →https://doi.org/10.1002/jcc.540111013openalex-snapshot
Compact contracted basis sets for third‐row atoms: Ga–Kr
inferredcites →https://doi.org/10.1007/b97942openalex-snapshot
Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods
inferredcites →https://doi.org/10.1007/bf01397160openalex-snapshot
Mehrk�rperproblem und Resonanz in der Quantenmechanik
inferredcites →https://doi.org/10.1007/bf01584389openalex-snapshot
Weyl anomaly of the product of string vertex functions
inferredcites →https://doi.org/10.1016/0009-2614(77)80516-2openalex-snapshot
Exchange interactions in copper(II) complexes with tridentate Schiff bases: EPR and magnetic studies
inferredcites →https://doi.org/10.1016/0009-2614(80)80628-2openalex-snapshot
The isomers of silacyclopropane
inferredcites →https://doi.org/10.1016/0009-2614(89)87234-3openalex-snapshot
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
inferredcites →https://doi.org/10.1016/0301-0104(86)80192-6openalex-snapshot
Ligand spin polarization and antiferromagnetic coupling in transition metal dimers
inferredcites →https://doi.org/10.1016/s0009-2614(00)00166-4openalex-snapshot
Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches
inferredcites →https://doi.org/10.1016/s0010-8545(02)00330-2openalex-snapshot
DFT calculations of molecular magnetic properties of coordination compounds
inferredcites →https://doi.org/10.1016/s0020-1693(00)90595-4openalex-snapshot
Synthesis, magnetism and crystal structure of [V2O2(μ-OH)2(tpen)]I2·4H2O; a binuclear complex containing the syn-{VO(μ-OH)2VO}2+ core (tpen = tetrakis(2-pyridylmethyl)ethylenediamine)
inferredcites →https://doi.org/10.1016/s0020-1693(96)05254-1openalex-snapshot
Synthesis, structure and magnetic properties of an asymmetric dinuclear oxocitratovanadate(IV) complex
inferredcites →https://doi.org/10.1021/ic00057a006openalex-snapshot
The (.mu.-oxo)bis[trichloroferrate(III)] dianion revisited
inferredcites →https://doi.org/10.1021/ic00071a015openalex-snapshot
Complementarity and internal consistency between magnetic and optical properties for the manganese(II) copper(II) heterodinuclear compound [Mn(Me6-[14]ane-N4)Cu(oxpn)](CF3SO3)2 (Me6-[14]ane-N4 = (.+-.)-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane; oxpn = N,N'-bis(3-aminopropyl)oxamide
inferredcites →https://doi.org/10.1021/ic00096a025openalex-snapshot
Exchange Coupling in Homo- and Heterodinuclear Complexes CuIIM [M = Cr(III), Mn(III), Mn(II), Fe(III), Co(III), Co(II), Ni(II), Cu(II), Zn(II)]. Synthesis, Structures, and Spectroscopic Properties
inferredcites →https://doi.org/10.1021/ic00104a051openalex-snapshot
Synthesis and Characterization of Binuclear Oxo-Vanadium Complexes of Carbon Oxoanion Ligands. Crystal Structures of the Binuclear Vanadium(IV) Complex (NH4)[V2O2(OH)(C4O4)2(H2O)3].cntdot.H2O, of the Mixed-Valence Vanadium(V)/Vanadium(IV)-Squarate Species…
inferredcites →https://doi.org/10.1021/ic00105a027openalex-snapshot
Alternating Ferro- and Antiferromagnetic Interactions in Unusual Copper(II) Chains
inferredcites →https://doi.org/10.1021/ic001420sopenalex-snapshot
Exchange Coupling in Cyano-Bridged Homodinuclear Cu(II) and Ni(II) Complexes: Synthesis, Structure, Magnetism, and Density Functional Theoretical Study
inferredcites →https://doi.org/10.1021/ic00178a018openalex-snapshot
Synthesis and crystal structure of bis(.mu.-hydroxo)bis[oxo(1,4,7-triazacyclononane)vanadium(IV)] dibromide, a .mu.-hydroxo-bridged cation with antiferromagnetically coupled vanadium(IV) centers
inferredcites →https://doi.org/10.1021/ic50171a023openalex-snapshot
Magnetic exchange interactions in transition metal dimers. 10. Structural and magnetic characterization of oxalate-bridged, bis(1,1,4,7,7-pentaethyldiethylene triamine)oxalatodicopper tetraphenylborate and related dimers. Effects of nonbridging ligands and counterions on exchange interactions
inferredcites →https://doi.org/10.1021/ic701702xopenalex-snapshot
Combined Ligand Field and Density Functional Theory Analysis of the Magnetic Anisotropy in Oligonuclear Complexes Based on FeIII−CN−MII Exchange-Coupled Pairs
inferredcites →https://doi.org/10.1021/ic800556copenalex-snapshot
Trinuclear {M1}CN{M2}2Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII, MnII). Are Single Molecule Magnets Predictable?
inferredcites →https://doi.org/10.1021/ic9607705openalex-snapshot
Structure and Magnetism of Dibridged Vanadium(IV) Hydrotris(pyrazolyl)borate Dimers
inferredcites →https://doi.org/10.1021/ic971549aopenalex-snapshot
[(μ-OCH3)VO(ma)]2, a Strongly Antiferromagnetic Oxovanadium(IV) Dimer
inferredcites →https://doi.org/10.1021/ja00374a017openalex-snapshot
Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements
inferredcites →https://doi.org/10.1021/ja00376a004openalex-snapshot
Electronic structure calculations on active site models for 4-Fe,4-S iron-sulfur proteins
inferredcites →https://doi.org/10.1021/ja00383a007openalex-snapshot
Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements
inferredcites →https://doi.org/10.1021/ja00523a008openalex-snapshot
Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
inferredcites →https://doi.org/10.1021/ja0390202openalex-snapshot
Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a MnIII/MnIV Model Compound
inferredcites →https://doi.org/10.1021/ja061788+openalex-snapshot
Symmetry-Based Magnetic Anisotropy in the Trigonal Bipyramidal Cluster [Tp2(Me3tacn)3Cu3Fe2(CN)6]4+
inferredcites →https://doi.org/10.1021/jp066020qopenalex-snapshot
DFT Studies on the Magnetic Exchange Across the Cyanide Bridge
inferredcites →https://doi.org/10.1039/b102346mopenalex-snapshot
Syntheses, structures and magnetic properties of two copper(Ii) diphosphonates: [NH3(CH2)2NH3]2[Cu2(hedp)2]·H2O and [NH3CH(CH3)CH2NH3]2[Cu2(hedp)2] (hedp = 1-hydroxyethylidenediphosphonate)
inferredcites →https://doi.org/10.1039/b508386aopenalex-snapshot
Exchange coupling across the cyanide bridge: structural and DFT interpretation of the magnetic properties of a binuclear chromium( iii ) complex
inferredcites →https://doi.org/10.1039/b508802jopenalex-snapshot
Exchange coupling behavior of cyano-bridged binuclear Fe(iii)–Ni(ii) complexes: a density functional theory combined with broken-symmetry approach
inferredcites →https://doi.org/10.1039/dt9930002241openalex-snapshot
Macrocyclic oxovanadium(IV) complexes: structure, magnetochemistry and electrochemistry
inferredcites →https://doi.org/10.1063/1.1674408openalex-snapshot
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms
inferredcites →https://doi.org/10.1063/1.1674902openalex-snapshot
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.1677527openalex-snapshot
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
inferredcites →https://doi.org/10.1063/1.2145878openalex-snapshot
Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory
inferredcites →https://doi.org/10.1063/1.440939openalex-snapshot
Valence bond description of antiferromagnetic coupling in transition metal dimers
inferredcites →https://doi.org/10.1063/1.444267openalex-snapshot
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
inferredcites →https://doi.org/10.1063/1.448975openalex-snapshot
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
inferredcites →https://doi.org/10.1063/1.449647openalex-snapshot
Multiple d-type basis functions for molecules containing second row atoms
inferredcites →https://doi.org/10.1063/1.462066openalex-snapshot
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
inferredcites →https://doi.org/10.1063/1.463096openalex-snapshot
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
inferredcites →https://doi.org/10.1063/1.463343openalex-snapshot
Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.467146openalex-snapshot
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
inferredcites →https://doi.org/10.1063/1.474865openalex-snapshot
Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca
inferredcites →https://doi.org/10.1063/1.476673openalex-snapshot
6-31G* basis set for atoms K through Zn
inferredcites →https://doi.org/10.1080/00268977400100171openalex-snapshot
Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.54.16533openalex-snapshot
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1139/p80-159openalex-snapshot
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
inferredcites →https://doi.org/10.1524/zkri.1998.213.5.309openalex-snapshot
Density-Functional Methods in Chemistry and Materials Science
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4815257openalex-extracted
Crafting Copper Complexes of Variable Nuclearity and Coordination Geometry Through Solvent Tailoring: Unveiling Novel Structure, Magnetic Insight and Computational Marvels
inferred← citeshttps://doi.org/10.1002/9783527636402.ch8openalex-snapshot
Interpretation and Prediction of Properties of Transition Metal Coordination Compounds
inferred← citeshttps://doi.org/10.1002/9783527694228.ch17openalex-snapshot
Modeling Magnetic Properties with Density Functional Theory‐Based Methods
inferred← citeshttps://doi.org/10.1002/aoc.6906openalex-snapshot
Structure elucidation of a bimetallic μ‐hydroxo‐bridged Cu(II)‐flufenamate‐bpy complex and cytotoxic evaluation against MDA‐MB‐231 and A549 carcinoma cell lines
inferred← citeshttps://doi.org/10.1002/chem.202100626openalex-snapshot
Validation of Ab‐Initio‐Predicted Magnetic Anisotropies and Magneto‐structural Correlations in Linear Hetero‐trinuclear Dy III ‐Ni II 2 Compounds
inferred← citeshttps://doi.org/10.1002/cphc.201500838openalex-snapshot
Distinguishing Protonation States of Histidine Ligands to the Oxidized Rieske Iron–Sulfur Cluster through 15N Vibrational Frequency Shifts
inferred← citeshttps://doi.org/10.1002/cphc.202200257openalex-snapshot
A Theoretical Perspective to Decipher the Origin of High Hydrogen Storage Capacity in Mn(II) Metal‐Organic Framework
inferred← citeshttps://doi.org/10.1002/ejic.201201077openalex-snapshot
Theoretical Perspectives on Redox “Non‐Innocent” Oxazolidine N‐Oxide Iron Nitroxide Complexes
inferred← citeshttps://doi.org/10.1002/ejic.201300670openalex-snapshot
Triggering the Sign of Magnetic Exchange Coupling in a Dinuclear Copper(II) Complex by Solvent Molecule Coordination
inferred← citeshttps://doi.org/10.1002/ejic.202300564openalex-snapshot
Synthesis, Structure and Magnetic Properties of Some Copper(II) Complexes Supported by Pendant Calix[4]arene Ligands
inferred← citeshttps://doi.org/10.1002/jcc.21788openalex-snapshot
Exchange coupling constants using density functional theory: Long‐range corrected functionals
inferred← citeshttps://doi.org/10.1002/jcc.23349openalex-snapshot
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes
inferred← citeshttps://doi.org/10.1002/jcc.25739openalex-snapshot
Hydrogenation of 3d‐metal oxide clusters: Effects on the structure and magnetic properties
inferred← citeshttps://doi.org/10.1002/qua.24481openalex-snapshot
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
inferred← citeshttps://doi.org/10.1007/978-3-030-11714-6_4openalex-snapshot
Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems
inferred← citeshttps://doi.org/10.1007/978-3-031-31038-6_3openalex-snapshot
Calculations of Magnetic Exchange in Multinuclear Compounds
inferred← citeshttps://doi.org/10.1007/978-3-642-34462-6_11openalex-snapshot
A relativistic DFT study of magnetic exchange coupling in ketimide bimetallic uranium(IV) complexes
inferred← citeshttps://doi.org/10.1007/s00214-010-0831-6openalex-snapshot
Analysis of the magnetic coupling in nitroxide organic biradicals
inferred← citeshttps://doi.org/10.1007/s00214-012-1151-9openalex-snapshot
A relativistic DFT study of magnetic exchange coupling in ketimide bimetallic uranium(IV) complexes
inferred← citeshttps://doi.org/10.1007/s00214-021-02830-0openalex-snapshot
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory
inferred← citeshttps://doi.org/10.1007/s11051-023-05720-7openalex-snapshot
Size effect for exchange interactions within Fe–Pd nanoparticles
inferred← citeshttps://doi.org/10.1007/s12039-021-01961-yopenalex-snapshot
Switchover from NiIIN2O2 to NiIIN2O2S2 coordination triggered by the redox behaviour of a non-innocent 2-aminophenolate ligand
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00910-4openalex-snapshot
f-Element Complexes
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00922-0openalex-snapshot
Exchange Coupling in Di- and Polynuclear Complexes
inferred← citeshttps://doi.org/10.1016/j.ccr.2016.08.005openalex-snapshot
RETRACTED: DFT challenge of intermetallic interactions: From metallophilicity and metallaromaticity to sextuple bonding
inferred← citeshttps://doi.org/10.1016/j.comptc.2026.116054openalex-snapshot
Π- versus σ-mediated 5f Superexchange in Diuranium(IV) complexes: A broken-symmetry DFT study
inferred← citeshttps://doi.org/10.1016/j.crci.2011.07.006openalex-snapshot
Magnetic exchange coupling in imido bimetallic uranium(V) complexes. A relativistic DFT study
inferred← citeshttps://doi.org/10.1016/j.ica.2012.10.004openalex-snapshot
Magnetic interactions in oxide-bridged dichromium(III) complexes. Computational determination of the importance of non-bridging ligands
inferred← citeshttps://doi.org/10.1016/j.ica.2013.05.032openalex-snapshot
The magnetic exchange interaction via N–H⋯O-bonding in copper(II) complex with 1-phenyl-3-methyl-4-formylpyrazol-5-one 2-quinolylhydrazone
inferred← citeshttps://doi.org/10.1016/j.ica.2014.07.010openalex-snapshot
Computational study of exchange coupling in homo- and heterometallic oxo- and carboxylato bridged trinuclear complexes with triangular {FeIII2M(μ3-O)} (M = FeIII, NiII, CoII) core
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.02.013openalex-snapshot
Molecular modeling and physicochemical properties of 1-alkyl-3-methylimidazolium-FeX 4 and -Fe 2 X 7 (X = Cl and Br) magnetic ionic liquids
inferred← citeshttps://doi.org/10.1016/j.nxmate.2025.101089openalex-snapshot
Theoretical study of configurational disorder effects on magnetic structure and electronic properties of mixed-metal Ruddlesden-Popper oxide LaSrCo 1 / 2 Fe 1 / 2 O 4
inferred← citeshttps://doi.org/10.1016/j.poly.2011.08.004openalex-snapshot
Magnetic property of a triply bridged linear trinuclear nickel complex
inferred← citeshttps://doi.org/10.1016/j.poly.2017.02.039openalex-snapshot
Synthesis, crystal structure, magnetic properties and DFT study of dinuclear Ni(II) complex with the condensation product of 2-quinolinecarboxaldehyde and Girard’s T reagent
inferred← citeshttps://doi.org/10.1016/j.poly.2019.114182openalex-snapshot
Molecular spin frustration in mixed-chelate Fe5 and Fe6 oxo clusters with high ground state spin values
inferred← citeshttps://doi.org/10.1016/j.poly.2020.114802openalex-snapshot
Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone
inferred← citeshttps://doi.org/10.1016/j.poly.2022.116045openalex-snapshot
Analysis of spin frustration in an FeIII7 cluster using a combination of computational, experimental, and magnetostructural correlation methods
inferred← citeshttps://doi.org/10.1016/j.poly.2022.116189openalex-snapshot
Synthesis, structural characterization and in vitro cytotoxicity assessment of new mononuclear Cu(II) and Co(II) complexes against MDA–MB–231, HCC–1806 and HT–29 cancer cell lines
inferred← citeshttps://doi.org/10.1016/j.poly.2025.117723openalex-snapshot
Unravelling the structural insights and in vitro biomolecular interactions of new bioactive copper(II) based chemotherapeutic agents by spectroscopic and computational methods
inferred← citeshttps://doi.org/10.1016/j.saa.2022.120910openalex-snapshot
Mixed Ni(II) and Co(II) complexes of nalidixic acid drug: Synthesis, characterization, DNA/BSA binding profile and in vitro cytotoxic evaluation against MDA-MB-231 and HepG2 cancer cell lines
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c02554openalex-snapshot
Iron(III)–Oxo Cluster Chemistry with Dimethylarsinate Ligands: Structures, Magnetic Properties, and Computational Studies
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c00868openalex-snapshot
A 3D MOF based on Adamantoid Tetracopper(II) and Aminophosphine Oxide Cages: Structural Features and Magnetic and Catalytic Properties
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c01371openalex-snapshot
Magnetic Properties of High-Nuclearity Fe x -oxo ( x = 7, 22, 24) Clusters Analyzed by a Multipronged Experimental, Computational, and Magnetostructural Correlation Approach
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c02841openalex-snapshot
Synthesis, Structure, and Magnetic Properties of an Fe36 Dimethylarsinate Cluster: The Largest “Ferric Wheel”
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b02527openalex-snapshot
What Controls the Magnetic Exchange and Anisotropy in a Family of Tetranuclear {Mn 2 II Mn 2 III } Single-Molecule Magnets?
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00757openalex-snapshot
Analysis of the Puzzling Exchange-Coupling Constants in a Series of Heterobimetallic Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00336openalex-snapshot
Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00218openalex-snapshot
Decomposition of Magnetic Coupling in μ-Oxo-Bridged Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00018openalex-snapshot
Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b11036openalex-snapshot
Transitions from Stable to Metastable States in the Cr2On and Cr2On– Series, n = 1–14
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b03496openalex-snapshot
Dependence of Properties and Exchange Coupling Constants on the Charge in the Mn2On and Fe2On Series
inferred← citeshttps://doi.org/10.1021/acsomega.2c05927openalex-snapshot
Syntheses, Structural Characterization, and Cytotoxicity Assessment of Novel Mn(II) and Zn(II) Complexes of Aroyl-Hydrazone Schiff Base Ligand
inferred← citeshttps://doi.org/10.1021/acsomega.5c04023openalex-snapshot
Open-Shell Pd(II) and Ni(II) Complexes Supported by Cyclic(alkyl)(amino)carbene-Derived Carbon Disulfide Radical Ligands
inferred← citeshttps://doi.org/10.1021/ic102430aopenalex-snapshot
Cyano-bridged Homodinuclear Copper(II) Complexes
inferred← citeshttps://doi.org/10.1021/ic3004917openalex-snapshot
Structure, Bonding, and Catecholase Mechanism of Copper Bispidine Complexes
inferred← citeshttps://doi.org/10.1021/ic301122hopenalex-snapshot
Cyanide-Bridged FeIII–CuIIComplexes: Jahn–Teller Isomerism and Its Influence on the Magnetic Properties
inferred← citeshttps://doi.org/10.1021/jp2001157openalex-snapshot
DFT-B3LYP, NPA-, and QTAIM-Based Study of the Physical Properties of [M(II)(H2O)2(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) Complexes
inferred← citeshttps://doi.org/10.1021/jp907200uopenalex-snapshot
A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures
inferred← citeshttps://doi.org/10.1039/9781849734837-00264openalex-snapshot
Molecular interpretation of EPR parameters - computational spectroscopy approaches
inferred← citeshttps://doi.org/10.1039/c2dt12423hopenalex-snapshot
Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives
inferred← citeshttps://doi.org/10.1039/c2dt31946bopenalex-snapshot
A self-assembled Cu( ii ) 4 [2 × 2] grid with organic radicals
inferred← citeshttps://doi.org/10.1039/c2dt31973jopenalex-snapshot
Binuclear nickel complexes with an edge sharing bis(square-pyramidal) N 3 Ni(μ-S 2 )NiN 3 core: synthesis, characterization, crystal structure and magnetic properties
inferred← citeshttps://doi.org/10.1039/c3cc47148aopenalex-snapshot
Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
inferred← citeshttps://doi.org/10.1039/c3dt52664jopenalex-snapshot
Cyclic peptide marine metabolites and Cu II
inferred← citeshttps://doi.org/10.1039/c7nj01581jopenalex-snapshot
Effects of the substituents of pyrazole/thiazine ligands on the magnetic properties of chloro-bridged Cu( ii ) complexes
inferred← citeshttps://doi.org/10.1039/c8nj02793eopenalex-snapshot
A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn( iii ) 2 (μ-F)F 4 (Me 3 tacn) 2 ](PF 6 ) coordination compound
inferred← citeshttps://doi.org/10.1039/d0dt03969aopenalex-snapshot
A trinuclear nickel( ii ) Schiff base complex with phenoxido- and acetato-bridges: combined experimental and theoretical magneto-structural correlation
inferred← citeshttps://doi.org/10.1039/d0nj02856hopenalex-snapshot
Chiral tetranuclear copper( ii ) complexes: synthesis, optical and magnetic properties
inferred← citeshttps://doi.org/10.1039/d3cp00697bopenalex-snapshot
Revisiting magnetic exchange couplings in heterodinuclear complexes through the decomposition method in KS-DFT
inferred← citeshttps://doi.org/10.1039/d3sc01546gopenalex-snapshot
Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic Ni II , Pd II and Pt II tetrathiolate bridges
inferred← citeshttps://doi.org/10.1039/d4nj04052jopenalex-snapshot
Evaluation of biomolecular interactions and in vitro cytotoxic activity of mononuclear and polymeric copper( ii )-based complexes against triple-negative breast cancer cells
inferred← citeshttps://doi.org/10.1039/d5cc03435copenalex-snapshot
Synthesis and electronic structure elucidation of bioinspired heterobimetallic nickel complexes
inferred← citeshttps://doi.org/10.1039/d5dt02057copenalex-snapshot
An acetate bridged centrosymmetric trinuclear Zn( ii ) cluster: structural insights, biomolecular interactions, sensing and cytotoxic activity
inferred← citeshttps://doi.org/10.1039/d6dt01053aopenalex-snapshot
Novel Fe 4 cluster topology from a new hexadentate chelate: magnetic analysis by experimental, DFT, and magnetostructural correlation methods
inferred← citeshttps://doi.org/10.1063/1.3596070openalex-snapshot
Magnetic exchange couplings evaluated with Rung 3.5 density functionals
inferred← citeshttps://doi.org/10.1063/1.5144696openalex-snapshot
Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations
inferred← citeshttps://doi.org/10.1063/5.0047386openalex-snapshot
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
inferred← citeshttps://doi.org/10.1063/5.0236052openalex-snapshot
Determination of exchange coupling constants in the electronic ground and excited states of molecular multi-spin systems
inferred← citeshttps://doi.org/10.1073/pnas.2201240119openalex-snapshot
Cooperative redox and spin activity from three redox congeners of sulfur-bridged iron nitrosyl and nickel dithiolene complexes
inferred← citeshttps://doi.org/10.1080/00268976.2018.1426128openalex-snapshot
Influence of ligand-bridged substitution on the exchange coupling constant of chromium-wheels host complexes: a density functional theory study
inferred← citeshttps://doi.org/10.1088/0953-8984/26/10/104206openalex-snapshot
Metal–organic molecule–metal nano-junctions: a close contact between first-principles simulations and experiments
inferred← citeshttps://doi.org/10.1134/s0036024423020188openalex-snapshot
Comparison of LANL2DZ and SBKJC Basis Sets, over DFT Calculations of a Typical Half-Sandwich Ruthenium Complex
inferred← citeshttps://doi.org/10.1134/s1070328415020098openalex-snapshot
Binuclear copper(II) complex with bis(azomethine) based on 1,3-diaminopropan-2-ol and 4-hydroxy-3-formylcoumarin: Crystal structure and magnetic properties
inferred← citeshttps://doi.org/10.1139/cjc-2012-0548openalex-snapshot
A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn7)2 complex — An entangled qubit pair candidate
inferred← citeshttps://doi.org/10.2139/ssrn.6991676openalex-snapshot
Electronic Perturbation and Magnetic Exchange Coupling in Reduced Transition Metal Dimers: A Broken-Symmetry Approach
inferred← citeshttps://doi.org/10.3184/174751916x14534008407571openalex-snapshot
A Binuclear Copper(II) Complex with Diphenoxido-bridges: Synthesis, Characterisation, Crystal Structure and Predicting the Magnetic Coupling Constant
inferred← citeshttps://doi.org/10.3389/fchem.2018.00441openalex-snapshot
Synthesis, Magnetic Properties, and Catalytic Properties of a Nickel(II)-Dependent Biomimetic of Metallohydrolases
inferred← citeshttps://doi.org/10.3390/chemistry5030110openalex-snapshot
Structural and Magnetic Analysis of a Family of Structurally Related Iron(III)-Oxo Clusters of Metal Nuclearity Fe8, Fe12Ca4, and Fe12La4
inferred← citeshttps://doi.org/10.3390/inorganics7050057openalex-snapshot
Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes
inferred← citeshttps://doi.org/10.5012/bkcs.2010.31.6.1704openalex-snapshot
Magnetic Exchange Interactions in a 2D Grid-like Copper(II) Polymer with Bridging End-on Cyanato and Pyrazine Ligands: A DFT Study
inferred← citeshttps://doi.org/10.70675/4da27d2eze77bz4ec3za475z37363f74a4b9openalex-snapshot
Lanthanide-based SMMs : from molecular properties to surface grafting exploiting multi-level ab initio techniques
inferred← citeshttps://doi.org/10.70675/d300ff2czb248z40c6zbfd6z0a2326e658d5openalex-snapshot
Structure-function relationship in polynuclear bio-inspired copper complexes : combined experimental and computational studies
inferred← citeshttps://doi.org/10.7566/jpsj.87.124709openalex-snapshot
First-Principles Studies of the Magnetic Structure and Exchange Interactions of β′-EtnMe4−nZ[Pd(dmit)2]2
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.