All Stories

  1. [Co/Fe(α-Alkyl-tpdt)2]x−: Alkyl-Substituted Cobalt and Iron Bis-dithiolenethiophenic Complexes
  2. Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems
  3. Single-Molecule Transport of Fullerene-Based Curcuminoids
  4. Dysprosium-based complexes with a flat pentadentate donor: a magnetic and ab initio study
  5. Spin dynamics in single-molecule magnets and molecular qubits
  6. [UF 6 ] 2− : A Molecular Hexafluorido Actinide(IV) Complex with Compensating Spin and Orbital Magnetic Moments
  7. [UF6 ]2− : A Molecular Hexafluorido Actinide(IV) Complex with Compensating Spin and Orbital Magnetic Moments
  8. [UF 6 ] 2− : A Molecular Hexafluorido Actinide(IV) Complex with Compensating Spin and Orbital Magnetic Moments
  9. [UF6 ]2− : A Molecular Hexafluorido Actinide(IV) Complex with Compensating Spin and Orbital Magnetic Moments
  10. Slow-spin relaxation of a low-spin S = 1/2 FeIII carborane complex
  11. Dinuclear CoIIYIIIvs. tetranuclear CoII2YIII2 complexes: the effect of increasing molecular size on magnetic anisotropy and relaxation dynamics
  12. Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules
  13. Mononuclear Lanthanide Complexes with 18-Crown-6 Ether: Synthesis, Characterization, Magnetic Properties, and Theoretical Studies
  14. Effect of Heteroatoms on Field-Induced Slow Magnetic Relaxation of Mononuclear FeIII (S = 5/2) Ions within Polyoxometalates
  15. A Pseudo-Octahedral Cobalt(II) Complex with Bispyrazolylpyridine Ligands Acting as a Zero-Field Single-Molecule Magnet with Easy Axis Anisotropy
  16. An Unprecedented Stimuli-Controlled Single-Crystal Reversible Phase Transition of a Metal-Organic Framework and Its Application to a Novel Method of Guest Encapsulation
  17. Designing a Dy2 Single-Molecule Magnet with Two Well-Differentiated Relaxation Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine-N-Oxide Ligand: A Comparison with Mononuclear Counterparts
  18. Structure, magnetic properties and DFT calculations of azido-copper(ii) complexes with different azido-bonding, nuclearity and dimensionality
  19. A simple Co(II) molecular switch
  20. Electric-field induced bistability in single-molecule conductance measurements for boron coordinated curcuminoid compounds
  21. Electronic and Steric Control of the Spin-Crossover Behavior in [(CpR)2Mn] Manganocenes
  22. Antiferromagnetic Interactions in Copper(II) µ-Oxalato Dinuclear Complexes: The Role of the Counterion
  23. H-Mediated Magnetic Interactions between Layers in a 2D MnII -Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations
  24. Quantitative Estimation of Ising-Type Magnetic Anisotropy in a Family of C 3 -Symmetric CoII Complexes
  25. Analysis of Magnetic Anisotropy and the Role of Magnetic Dilution in Triggering Single-Molecule Magnet (SMM) Behavior in a Family of CoII YIII Dinuclear Complexes with Easy-Plane Anisotropy
  26. Tunable Magnetization Dynamics through Solid-State Ligand Substitution Reaction
  27. Six States Switching of Redox-Active Molecular Tweezers by Three Orthogonal Stimuli
  28. Influence of the Disposition of the Anisotropy Axes into the Magnetic Properties of MnIII Dinuclear Compounds with Benzoato Derivative Bridges
  29. Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule Devices
  30. Models to predict the magnetic properties of single- and multiple-bridged phosphate CuII systems: a theoretical DFT insight
  31. Single-molecule magnetism arising from cobalt(ii) nodes of a crystalline sponge
  32. Coming full circle: constructing a [Gd6] wheel dimer by dimer and the importance of spin topology
  33. Investigation of easy-plane magnetic anisotropy in P-ligand square-pyramidal CoII single ion magnets
  34. Relaxation Dynamics of Identical Trigonal Bipyramidal Cobalt Molecules with Different Local Symmetries and Packing Arrangements: Magnetostructural Correlations and ab inito Calculations
  35. An Unsaturated Four-Coordinate Dimethyl Dimolybdenum Complex with a Molybdenum-Molybdenum Quadruple Bond
  36. Predetermined Ferromagnetic Coupling via Strict Control of M–O–M Angles
  37. Antiferro- to ferromagnetic crossover in diphenoxido bridged NiII2MnII complexes derived from N2O2 donor Schiff base ligands
  38. Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models
  39. Lanthanide Tetrazolate Complexes Combining Single-Molecule Magnet and Luminescence Properties: The Effect of the Replacement of Tetrazolate N3 by β-Diketonate Ligands on the Anisotropy Energy Barrier
  40. DFT approaches to transport calculations in magnetic single-molecule devices
  41. Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex
  42. Single-Molecule Magnet Properties of Transition-Metal Ions Encapsulated in Lacunary Polyoxometalates: A Theoretical Study
  43. Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex
  44. Sequential Electron Transport and Vibrational Excitations in an Organic Molecule Coupled to Few-Layer Graphene Electrodes
  45. Theoretical Modeling of the Ligand-Tuning Effect over the Transition Temperature in Four-Coordinated FeIIMolecules
  46. Pyridinethiolate Titanocene Metalloligands and Their Self-Assembly Reactions To Yield Early–Late Metallamacrocycles
  47. Large Conductance Switching in a Single-Molecule Device through Room Temperature Spin-Dependent Transport
  48. A low spin manganese(iv) nitride single molecule magnet
  49. Multiscale study of mononuclear CoII SMMs based on curcuminoid ligands
  50. Ferromagnetism in polynuclear systems based on non-linear [MnII2MnIII] building blocks
  51. Magnetic and transport properties of Fe4single-molecule magnets: a theoretical insight
  52. Magnetic Behaviour of Transition Metal Complexes with Functionalized Chiral and C60-Filled Nanotubes as Bridging Ligands: A Theoretical Study
  53. Large magnetic anisotropy in mononuclear metal complexes
  54. Negatively Charged Metallacarborane Redox Couples with Both Members Stable to Air
  55. Amending the Anisotropy Barrier and Luminescence Behavior of Heterometallic Trinuclear Linear [MIILnIIIMII] (LnIII=Gd, Tb, Dy; MII=Mg/Zn) Complexes by Change from Divalent Paramagnetic to Diamagnetic Metal Ions
  56. First evidence of light-induced spin transition in molybdenum(iv)
  57. Increasing the effective energy barrier promoted by the change of a counteranion in a Zn–Dy–Zn SMM: slow relaxation via the second excited state
  58. Theoretical modeling of two-step spin-crossover transitions in FeII dinuclear systems
  59. A trinuclear CuII complex with functionalized s-heptazine N-ligands: molecular chemistry from a g-C3N4 fragment
  60. Neodymium 1D systems: targeting new sources for field-induced slow magnetization relaxation
  61. Modulation of single-molecule magnet behaviour via photochemical [2+2] cycloaddition
  62. Different topologies in three manganese-μ-azido 1D compounds: magnetic behavior and DFT-quantum Monte Carlo calculations
  63. Rational Electrostatic Design of Easy-Axis Magnetic Anisotropy in a ZnII-DyIII-ZnIISingle-Molecule Magnet with a High Energy Barrier
  64. Ferro- to Antiferromagnetic Crossover Angle in Diphenoxido- and Carboxylato-Bridged Trinuclear Ni II 2 –Mn II Complexes: Experimental Observations and Theoretical Rationalization
  65. Guest Modulation of Spin-Crossover Transition Temperature in a Porous Iron(II) Metal-Organic Framework: Experimental and Periodic DFT Studies
  66. Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy
  67. Effect of Metal Complexation on the Conductance of Single-Molecular Wires Measured at Room Temperature
  68. TwoC3-Symmetric Dy3IIIComplexes with Triple Di-μ-methoxo-μ-phenoxo Bridges, Magnetic Ground State, and Single-Molecule Magnetic Behavior
  69. Experimental and Theoretical Studies on Arene-Bridged Metal-Metal-Bonded Dimolybdenum Complexes
  70. Huge Magnetic Anisotropy in a Trigonal-Pyramidal Nickel(II) Complex
  71. Spin-Crossover Behavior in Two New Supramolecular Isomers
  72. Charge transport properties of spin crossover systems
  73. All-round robustness of the Mn19 coordination cluster system: experimental validation of a theoretical prediction
  74. A Racemic and Enantiopure Unsymmetric Diiron(III) Complex with a Chiralo-Carborane-Based Pyridylalcohol Ligand: Combined Chiroptical, Magnetic, and Nonlinear Optical Properties
  75. Shedding Light on the Single-Molecule Magnet Behavior of Mononuclear Dy III Complexes
  76. Cu II Gd III Cryogenic Magnetic Refrigerants and Cu 8 Dy 9 Single‐Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Exp...
  77. Reversible Chemisorption of Sulfur Dioxide in a Spin Crossover Porous Coordination Polymer
  78. A Mn II 6 Mn III 6 Single-Strand Molecular Wheel with a Reuleaux Triangular Topology: Synthesis, Structure, Magnetism, and DFT Studies
  79. A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn 7 ) 2 complex — An entangled qubit pair candidate
  80. Slow Magnetic Relaxation in a CoII-YIIISingle-Ion Magnet with Positive Axial Zero-Field Splitting
  81. Structures, Magnetochemistry, Spectroscopy, Theoretical Study, and Catechol Oxidase Activity of Dinuclear and Dimer-of-Dinuclear Mixed-Valence Mn III Mn II Complexes Derived from a Macrocyclic Ligand
  82. Mononuclear Single-Molecule Magnets: Tailoring the Magnetic Anisotropy of First-Row Transition-Metal Complexes
  83. Magnetic Interactions Mediated by Diamagnetic Cations in [Mn18M] (M = Sr2+, Y3+, Cd2+, and Lu3+) Coordination Clusters
  84. Interconversion of Quadruply and Quintuply Bonded Molybdenum Complexes by Reductive Elimination and Oxidative Addition of Dihydrogen
  85. Self-Assembly of Pentanuclear Mesocate versus Octanuclear Helicate: Size Effect of the [MII3(μ3-O/X)]n+Triangle Core
  86. Spins on a curved surface: an FeIII14 ferracalixarene
  87. Two 3d–4f nanomagnets formed via a two-step in situ reaction of picolinaldehyde
  88. Unprecedented ferromagnetic dipolar interaction in a dinuclear holmium(iii) complex: a combined experimental and theoretical study
  89. Spin-polarized transport through single-molecule magnet Mn6 complexes
  90. CoIILnIII dinuclear complexes (LnIII = Gd, Tb, Dy, Ho and Er) as platforms for 1,5-dicyanamide-bridged tetranuclear CoII2LnIII2 complexes: A magneto-structural and theoretical study
  91. Theoretical Study of Exchange Coupling in 3d-Gd Complexes: Large Magnetocaloric Effect Systems
  92. Hexanuclear Copper(II) Cages Built on a Central {μ 3 –O···H···μ 3 –O} Moiety, 1,3-Bis(dimethylamino)-2-propanolato and Capping R-phosphonates: Crystal Structures, Magnetic Behavior, and DFT Studies
  93. Family of Carboxylate- and Nitrate-diphenoxo Triply Bridged Dinuclear Ni II Ln III Complexes (Ln = Eu, Gd, Tb, Ho, Er, Y): Synthesis, Experimental and Theoretical Magneto-Structural Studies, and Single-Molecule Magnet Behavior
  94. Charge Transfer and Tunable Ambipolar Effect Induced by Assembly of Cu(II) Binuclear Complexes on Carbon Nanotube Field Effect Transistor Devices
  95. Exchange Coupling Mediated by N–H···Cl Hydrogen Bonds: Experimental and Theoretical Study of the Frustrated Magnetic System in Bis( o -phenylenediamine)nickel(II) Chloride
  96. Self-Assembly of Heterometallic Metallomacrocycles via Ditopic Fluoroaryl Gold(I) Organometallic Metalloligands
  97. Triangular Nickel Complexes Derived from 2-Pyridylcyanoxime: An Approach to the Magnetic Properties of the [Ni3(μ3-OH){pyC(R)NO}3]2+ Core
  98. Coherent Transport through Spin-Crossover Single Molecules
  99. Enhanced bistability by guest inclusion in Fe(ii) spin crossover porous coordination polymers
  100. Field and dilution effects on the slow relaxation of a luminescent DyO9 low-symmetry single-ion magnet
  101. Exchange coupling and magnetic anisotropy of exchanged-biased quantum tunnelling single-molecule magnet Ni3Mn2 complexes using theoretical methods based on Density Functional Theory
  102. Synthesis, crystal structure and magnetism of new salicylamidoxime-based hexanuclear manganese(iii) single-molecule magnets
  103. Design of Dinuclear Copper Species with Carboranylcarboxylate Ligands: Study of Their Steric and Electronic Effects
  104. Ni-2,3-thiophenedithiolate Anions in New Architectures: An In-Line Mixed-Valence Ni Dithiolene (Ni4-S12) Cluster
  105. S T = 22 [Mn 10 ] Supertetrahedral Building-Block to Design Extended Magnetic Networks
  106. The Dilemma of CrIIINiII Exchange Interactions: Ferromagnetism versus Antiferromagnetism
  107. A Molecular Pair of [GdNi3] Tetrahedra Bridged by Water Molecules
  108. Thermal behavior of Si-doped fullerenes vs their structural stability at T=0K: A density functional study
  109. Mononuclear Fe II Single-Molecule Magnets: A Theoretical Approach
  110. Exchange coupling constants using density functional theory: Long-range corrected functionals
  111. The Use of a Bis(phenylpyrazolyl)pyridyl Ligand to Prepare [Mn4] and [Mn10] Cage Complexes
  112. Magneto-Structural Correlation Studies and Theoretical Calculations of a Unique Family of Single End-to-End Azide-Bridged Ni II 4 Cyclic Clusters
  113. Magnetic Properties of Largest-Spin Single Molecule Magnets: Mn 17 Complexes—A Density Functional Theory Approach
  114. Structural and electronic effects on the exchange interactions in dinuclear bis(phenoxo)-bridged copper(II) complexes
  115. Fatty Acid Carboxylate- and Anionic Surfactant-Controlled Delivery Systems That Use Mesoporous Silica Supports
  116. Electronic structure and localization properties ofC60Tanclusters(n=1,3): A first-principles study
  117. Magnetic coupling in trinuclear partial cubane copper(II) complexes with a hydroxo bridging core and peripheral phenoxo bridges from NNO donor Schiff base ligands
  118. Antiferromagnetism or Delocalized Spin in a Cu3S2 Core?
  119. A new family of oxime-based hexanuclear manganese(iii) single molecule magnets with high anisotropy energy barriers
  120. Synthesis, crystal structure and magnetic properties of three unprecedented tri-nuclear and one very rare tetra-nuclear copper(ii) Schiff-base complexes supported by mixed azido/phenoxo/nitrato or acetato bridges
  121. Extended Fe4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps
  122. Synthesis of a novel heptacoordinated Fe(iii) dinuclear complex: experimental and theoretical study of the magnetic properties
  123. Synthesis, crystal structure and magnetic properties of two oxalato-bridged dimetallic trinuclear complexes combined with a polar cation
  124. Discovering the Complex Chemistry of a Simple Ni II /H 3 L System: Magnetostructural Characterization and DFT Calculations of Di- and Polynuclear Nickel(II) Compounds
  125. A Mixed-Valent Pentanuclear CuII4CuI Compound Containing a Radical-Anion Ligand
  126. Theoretical Methods Enlighten Magnetic Properties of a Family of Mn 6 Single-Molecule Magnets
  127. Borate-Driven Gatelike Scaffolding Using Mesoporous Materials Functionalised with Saccharides
  128. How to Build Molecules with Large Magnetic Anisotropy
  129. Exchange Interactions in Azido-Bridged Ligand Ni II Complexes: A Theoretical Analysis
  130. Magnetic Bistability and Thermochromism in a Molecular Cu II Chain
  131. Can theoretical methods go beyond the experimental data? The case of molecular magnetism
  132. Single-molecule magnet Fe9 supramolecular dimers: a theoretical approach to intramolecular and intermolecular exchange interactions
  133. Structure, Magnetic Properties, Polarized Neutron Diffraction, and Theoretical Study of a Copper(II) Cubane
  134. Exchange interactions in a Fe5 complex: A theoretical study using density functional theory
  135. Exchange coupling in CuIIGdIII dinuclear complexes: A theoretical perspective
  136. Experimental and theoretical study of the spin ground state of the high-spin molecular cluster [NiII{NiII(CH3OH)3}8(μ-CN)30{WV(CN)3}6]·15CH3OH by polarised neutron diffraction and density functional theory calculations
  137. Exchange coupling constants using density functional theory: The M0X suite
  138. Squarato−Metal(II) Complexes. 2. Unusual Bonding Mode for a Squarato-Bridged Trinuclear Copper(II) Complex
  139. Magnetic Structure of the Large-Spin Mn 10 and Mn 19 Complexes: A Theoretical Complement to an Experimental Milestone
  140. Stereochemistry and Spin State in Four-Coordinate Transition Metal Compounds
  141. Magnetic exchange interaction in triply bridged dinickel(II) complexes
  142. Dual Aperture Control on pH- and Anion-Driven Supramolecular Nanoscopic Hybrid Gate-like Ensembles
  143. Can large magnetic anisotropy and high spin really coexist?
  144. On the origin of ferromagnetism in oximato-based [Mn3O]7+triangles
  145. Structure and Magnetism of Dinuclear Copper(II) Metallacyclophanes with Oligoacenebis(oxamate) Bridging Ligands:  Theoretical Predictions on Wirelike Magnetic Coupling
  146. Ferromagnetic Coupling in Trinuclear, Partial Cubane CuII Complexes with a μ3-OH Core: Magnetostructural Correlations
  147. Strong Magnetic Interactions through Weak Bonding Interactions in Organometallic Radicals: Combined Experimental and Theoretical Study
  148. Molecules Composed of Two Weakly Magnetically Coupled [Mn III 4 ] Clusters
  149. Ferromagnetic Coupling in a 1D Coordination Polymer Containing a Symmetric [Cu(μ 1,1 -N 3 ) 2 Cu(μ 1,1 -N 3 ) 2 Cu] 2+ Core and Based on an Organic Ligand Obtained from the Solid State
  150. Theoretical study of the exchange coupling interactions in a polyoxometalate Fe9W12 complex
  151. Theoretical Study of the Magnetic Properties of an Mn 12 Single-Molecule Magnet with a Loop Structure:  The Role of the Next-Nearest Neighbor Interactions †
  152. Self-Assembly Reactions between the Cis - Protected Metal Corners (N−N)M II (N−N = Ethylenediamine, 4,4‘-Substituted 2,2‘-Bipyridine; M = Pd, Pt) and the Fluorinated Edge 1,4-Bis(4-pyridyl)tetrafluorobenzene
  153. Neutron Diffraction and Theoretical DFT Studies of Two Dimensional Molecular-Based Magnet K 2 [Mn(H 2 O) 2 ] 3 [Mo(CN) 7 ] 2 ·6H 2 O
  154. Strong Antiferromagnetic Coupling at Long Distance through a Ligand to Metal Charge Transfer Mechanism
  155. Magnetostructural Correlations in Polynuclear Complexes:  The Fe 4 Butterflies
  156. Theoretical study of the electronic properties and exchange coupling in a Ni4 cubane like single-molecule magnet
  157. Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory
  158. Encouraging Chromium(III) Ions to Form Larger Clusters: Syntheses, Structures, Magnetic Properties and Theoretical Studies of Di- and Octametallic Cr Clusters
  159. Shape and Spin State in Four-Coordinate Transition-Metal Complexes: The Case of the d6 Configuration
  160. Reply to “Comment on ‘About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error’” [J. Chem. Phys. 123, 164110 (2005)]
  161. Magnetic Communication through Functionalized Nanotubes: A Theoretical Study
  162. A Family of Ferro- and Antiferromagnetically Coupled Decametallic Chromium(III) Wheels
  163. Theoretical study of the exchange coupling in a Ni12 single-molecule magnet
  164. Density functional study of magnetostructural correlations in cubane complexes containing the Cu4O4core
  165. Theoretical Determination of Multiple Exchange Couplings and Magnetic Susceptibility Data in Inorganic Solids:  The Prototypical Case of Cu 2 (OH) 3 NO 3
  166. Dendrimers Containing Two Metallic Layers. Chloride Migration from Peripheral Gold, Palladium, or Rhodium Metals to Internal Ruthenium Atoms
  167. Spin density distribution in transition metal complexes
  168. An Fe11 complex showing single-molecule magnet behavior: Theoretical study using density functional methods and Monte Carlo simulations
  169. About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error
  170. Theoretical determination of the exchange coupling constants of a single-molecule magnet Fe10 complex
  171. [Cu 3 (μ-S) 2 ] 3+ Clusters Supported by N-Donor Ligands:  Progress Toward a Synthetic Model of the Catalytic Site of Nitrous Oxide Reductase
  172. Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches
  173. Density Functional Study of Exchange Coupling Constants in Single-Molecule Magnets: The Fe8 Complex
  174. Asymmetric Azido−Copper(II) Bridges:  Ferro- or Antiferromagnetic? Experimental and Theoretical Magneto−Structural Studies
  175. Unexpected Ferromagnetic Interaction in a New Tetranuclear Copper(II) Complex:  Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Studies
  176. Theoretical Study of the Magnetic Behavior of Ferric Wheels
  177. Cation templation of Mn2+/[Mo(CN)7]4− system: Formation of pseudo-dimorphs (NH4)2Mn3(H2O)4[Mo(CN)7]2·nH2O (n=4, 5)
  178. Symmetry and Topology Determine the MoV-CN-MnIIExchange Interactions in High-Spin Molecules
  179. Continuous Shape Measures as a Stereochemical Tool in Organometallic Chemistry
  180. Is It Possible To Get HighTCMagnets with Prussian Blue Analogues? A Theoretical Prospect
  181. Exchange coupling in µ-aqua:µ-oxo vs. di-µ-hydroxo dinuclear Cu(ii) compounds: a density functional study
  182. Ferromagnetic Interaction in ?1,3-Cyanamido-Derived Copper(II) Cryptates
  183. Novel CuIII Bis-1,2-dichalcogenene Complexes with Tunable 3D Framework through Alkaline Cation Coordination: A Structural and Theoretical Study
  184. Theoretical study of exchange coupling constants in an Fe19 complex
  185. A Theoretical Study of the Exchange Coupling in Hydroxo- and Alkoxo-Bridged Dinuclear Oxovanadium(IV) Compounds
  186. Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets
  187. Equilibria between Metallosupramolecular Squares and Triangles with the New Rigid Linker 1,4-Bis(4-pyridyl)tetrafluorobenzene. Experimental and Theoretical Study of the Structural Dependence of NMR Data
  188. Tailor-Made Strong Exchange Magnetic Coupling through Very Long Bridging Ligands:  Theoretical Predictions
  189. Theoretical Study of the Magnetic Behavior of Hexanuclear Cu(II) and Ni(II) Polysiloxanolato Complexes
  190. Exchange Coupling in Metal Complexes of the Second Transition Series: A Theoretical Exploration
  191. About the calculation of exchange coupling constants in polynuclear transition metal complexes
  192. A Novel Hexanuclear Mixed Oxidation State Cu II 4 Cu I 2 Cluster Complex Exhibiting Weak Ferromagnetic Exchange
  193. Magneto-Structural Correlations in Trinuclear Cu(II) Complexes: A Density Functional Study
  194. Localized Orbitals vs . Pseudopotential-Plane Waves Basis Sets: Performances and Accuracy for Molecular Magnetic Systems
  195. Spin Densities in a Ferromagnetic Bimetallic Chain Compound:  Polarized Neutron Diffraction and DFT Calculations
  196. Room-Temperature Synthesis and Crystal, Magnetic, and Electronic Structure of the First Silver Copper Oxide
  197. New Oxamidato-Bridged Cu II −Ni II Complexes:  Supramolecular Structures with Thiocyanate Ligands and Hydrogen Bonds. Magnetostructural Studies:  DFT Calculations
  198. Early-late transition metal ferromagnetic coupling mediated by hydrogen bonding
  199. Electronic Interactions in (η 6 -Arene) Ferracarboranes 1
  200. Helical Self-Organization and Hierarchical Self-Assembly of an Oligoheterocyclic Pyridine–Pyridazine Strand into Extended Supramolecular Fibers
  201. Exchange Coupling in Halo-Bridged Dinuclear Cu(II) Compounds:  A Density Functional Study
  202. Theoretical Clues to the Mechanism of Dioxygen Formation at the Oxygen-Evolving Complex of Photosystem II
  203. Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes
  204. Exchange Coupling of Transition-Metal Ions through Hydrogen Bonding:  A Theoretical Investigation
  205. Exchange Coupling in Cyano-Bridged Homodinuclear Cu(II) and Ni(II) Complexes:  Synthesis, Structure, Magnetism, and Density Functional Theoretical Study
  206. 2-Methyl-1-hexen-3-yne Lewis Base Stabilized β-Diketonate Copper(I) Complexes:  X-ray Structures, Theoretical Study, and Low-Temperature Chemical Vapor Deposition of Copper Metal
  207. Electron Transfer in the [Pt(NH 3 ) 4 ] 2+ [W(CN) 8 ] 3- Donor−Acceptor System. The Environment Effect:  A Time-Dependent Density Functional Study
  208. Copper(II) Complexes with 4-Amino- N -[4,6-dimethyl-2-pyrimidinyl]benzenesulfonamide. Synthesis, Crystal Structure, Magnetic Properties, EPR, and Theoretical Studies of a Novel Mixed μ-Carboxylato, NCN-Bridged Dinuclear Copper Compound
  209. Density functional study of the exchange coupling in distorted cubane complexes containing the Cu4O4 core
  210. Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study
  211. Color and Conductivity in Cu 2 O and CuAlO 2 :  A Theoretical Analysis of d 10 ···d 10 Interactions in Solid-State Compounds
  212. Magnetic Coupling in End-to-End Azido-Bridged Copper and Nickel Binuclear Complexes:  A Theoretical Study
  213. Asymmetry and Magnetism in Bis(oximato)-Bridged Heterobimetallic Compounds: A Computational Approach
  214. Theoretical study of the guest  · · ·  guest interactions of cobaltocene intercalated in metal sulfides
  215. The coloring problem in Ba2Cu3VS6 †
  216. Theoretical approach to the magnetostructural correlations in the spin-Peierls compound CuGeO 3
  217. Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes
  218. Electronic Structure and Bonding in CuMO 2 (M = Al, Ga, Y) Delafossite-Type Oxides:  An Ab Initio Study
  219. Theoretical study of the exchange coupling in copper(II) binuclear compounds with oxamidate and related polyatomic bridging ligands †
  220. One-Dimensional Intercalation Compound 2 HgS⋅SnBr2: Ab Initio Electronic Structure Calculations and Molecular Dynamics Simulations
  221. Magnetic Coupling in End-On Azido-Bridged Transition Metal Complexes:  A Density Functional Study
  222. Electronic Structure of Host Lattices for Intercalation Compounds:  SnS 2 , SnSe 2 , ZrS 2 , and TaS 2
  223. Exchange Coupling in Oxalato-Bridged Copper(II) Binuclear Compounds: A Density Functional Study
  224. Theoretical study of the intercalation of cobaltocene in metal chalcogenides
  225. Theoretical search for new ferromagnetically coupled transition metal complexes
  226. Spin Density Distribution in Transition Metal Complexes: Some Thoughts and Hints
  227. Electronic structure and properties of Cu 2 O
  228. Structural Modeling and Magneto−Structural Correlations for Hydroxo-Bridged Copper(II) Binuclear Complexes
  229. Toward the Prediction of Magnetic Coupling in Molecular Systems:  Hydroxo- and Alkoxo-Bridged Cu(II) Binuclear Complexes
  230. Electronic Structure and Dynamic Properties of Solid Alkali Cyanides
  231. Structure of the non-polar (101̄0) surfaces of AlN and α-SiC: a periodic Hartree-Fock study
  232. Ab initio study of AlN and α-SiC (112¯0) surface relaxation
  233. Charge-Transfer Complexes:  Stringent Tests for Widely Used Density Functionals
  234. Theoretical Study of Host.cntdot..cntdot..cntdot.Guest Interactions in Clathrates with a Cd(CN)2 Host
  235. Host.cntdot..cntdot..cntdot.Guest Interactions in the Pyrrole and Aniline Hofmann Clathrates. A Theoretical Study
  236. Intercalation of Halogen Molecules in Alkali Fluoride Lattices: A Theoretical Study
  237. Electronic Structure and Bonding in CaC2
  238. Ab Initio Study of the Intermolecular Interactions in the Hofmann Clathrates
  239. Defining the Domain of Density Functionals: Charge-Transfer Complexes
  240. Electronic structure and properties of hexagonal wurtzite-type SiC
  241. Crystal Orbital Displacement Analysis of Interactions in the Solid State. Application to the Study of Host-Guest Interactions in the Hofmann Clathrates
  242. Electronic structure and properties of AlN
  243. Unprecedented trimetallic cluster with an in-plane .mu.3-hydride ligand. X-ray crystal structure of [Mo2(CO)8(.mu.-dppm)(.mu.3-H)(.mu.-AuPPh3)]
  244. Ab initio study of the bare and hydrated (001) surface of tetragonal zirconia
  245. Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods