All Stories

  1. The nature of the C–Br⋯Br–C intermolecular interactions found in molecular crystals: a general theoretical-database study
  2. Multistep π Dimerization of Tetrakis(n‐decyl)heptathienoacene Radical Cations: A Combined Experimental and Theoretical Study
  3. The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials
  4. S=1/2 One‐Dimensional Random‐Exchange Ferromagnetic Zigzag Ladder, Which Exhibits Competing Interactions in a Critical Regime
  5. The Origin of the Room‐Temperature Stability of [TTF].+⋅⋅⋅[TTF].+ Long, Multicenter Bonds Found in Functionalized π‐[R‐TTF]22+ Dimers Included in the Cucurbit[8]uril Cavity
  6. Elucidating the 2D Magnetic Topology of the ‘Metal–Radical’ TTTA⋅Cu(hfac)2 System
  7. Diradicals acting through diamagnetic phenylene vinylene bridges: Raman spectroscopy as a probe to characterize spin delocalization
  8. Assessing the Performance of CASPT2 and DFT Methods for the Description of Long, Multicenter Bonding in Dimers between Radical Ions
  9. The polymorphism of a triarylphosphine oxide: a case of missing isomers
  10. The nature of the C–Cl⋯Cl–C intermolecular interactions found in molecular crystals: a general theoretical-database study covering the 2.75–4.0 Å range
  11. 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
  12. A theoretical analysis of the magnetic properties of the low dimensional bis(2-chloropyrazine)dichlorocopper(II) molecule-based magnet
  13. Dividing the Spoils: Role of Pyrazine Ligands and Perchlorate Counterions in the Magnetic Properties of Bis(pyrazine)diperchloratecopper(II), [Cu(pz)2](ClO4)2
  14. Keys for the Existence of Stable Dimers of Bis-tetrathiafulvalene (bis-TTF)-Functionalized Molecular Clips Presenting [TTF]•+···[TTF]•+ Long, Multicenter Bonds at Room Temperature
  15. Preface to the ESPA-2012 special issue
  16. Preface to the ESPA-2012 special issue
  17. Evidence for Multicenter Bonding in Dianionic Tetracyanoethylene Dimers by Raman Spectroscopy
  18. Evidence for Multicenter Bonding in Dianionic Tetracyanoethylene Dimers by Raman Spectroscopy
  19. Assigning the dimensionality in low-dimensional materials: A rigorous study of the dimensionality of (2,5-dimethylpyrazine)CuCl2
  20. A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes
  21. Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials
  22. Tracing the Sources of the Different Magnetic Behavior in the Two Phases of the Bistable (BDTA)2[Co(mnt)2] Compound
  23. Synthesis, Structure, Magnetic Behavior, and Theoretical Analysis of Diazine-Bridged Magnetic Ladders: Cu(quinoxoline)X2 and Cu(2,3-dimethylpyrazine)X2 (X = Cl, Br)
  24. The Nature of the [TTF].+⋅⋅⋅[TTF].+ Interactions in the [TTF]22+ Dimers Embedded in Charged [3]Catenanes: Room‐Temperature Multicenter Long Bonds
  25. A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes
  26. Are the phenyl embrace motifs between Ph4P+cations in crystals attractive? An accurate theoretical evaluation
  27. Preface
  28. Cation–Anion Hydrogen Bonds: A New Class of Hydrogen Bonds That Extends Their Strength beyond the Covalent Limit. A Theoretical Characterization
  29. Cover Picture: Unusually Long, Multicenter, Cationδ+⋅⋅⋅Anionδ− Bonding Observed for Several Polymorphs of [TTF][TCNE] (Chem. Eur. J. 34/2011)
  30. Unusually Long, Multicenter, Cationδ+⋅⋅⋅Anionδ− Bonding Observed for Several Polymorphs of [TTF][TCNE]
  31. Tunneling versus Hopping in Mixed-Valence Oligo-p-phenylenevinylene Polychlorinated Bis(triphenylmethyl) Radical Anions
  32. Substituent and counterion effects on the formation of π-dimer dications of end-capped heptathienoacenes
  33. Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets
  34. Origin of the Magnetic Bistability in Molecule-Based Magnets: A First-Principles Bottom-Up Study of the TTTA Crystal
  35. Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons
  36. The Magnetism of (5MAP)2CuBr4 [5MAP = 5-Methyl-2-aminopyridinium]: A Quasi-2D or a 3D Magnetic System?
  37. Design and Preparation of Co‐crystals Utilizing the ${{\bf R}{{ \bf 2\hfill \atop \bf 4\hfill}}}$(8) Hydrogen‐Bonding Motif
  38. A theoretical investigation of the oxidation states of palladium complexes and their role in the carbonylation reaction
  39. Studying the Origin of the Antiferromagnetic to Spin‐Canting Transition in the β‐p‐NCC6F4CNSSN. Molecular Magnet
  40. Cover Picture: Studying the Origin of the Antiferromagnetic to Spin‐Canting Transition in the β‐p‐NCC6F4CNSSN. Molecular Magnet (Chem. Eur. J. 9/2010)
  41. First-Principles Bottom-Up Study of 1D to 3D Magnetic Transformation in the Copper Pyrazine Dinitrate S = 1/2 Antiferromagnetic Crystal
  42. Oxidation of End‐Capped Pentathienoacenes and Characterization of Their Radical Cations
  43. The Tetracyanopyrazinide Dimer Dianion, [TCNP]22−. 2-Electron 8-Center Bonding
  44. Theoretical Study of the Electronic Structure of [TCNQ]22− (TCNQ = 7,7,8,8-Tetracyano-p-quinodimethane) Dimers and Their Intradimer, Long, Multicenter Bond in Solution and the Solid State
  45. On the existence of temperature induced changes in the magnetic topology of crystals that show no first-order crystallographic phase transitions
  46. Comparative Analysis of the Multicenter, Long Bond in [TCNE]·− and Phenalenyl Radical Dimers: A Unified Description of Multicenter, Long Bonds
  47. Structure and Magnetic Interactions in the Organic-Based Ferromagnet Decamethylferrocenium Tetracyanoethenide, [FeCp*2]•+[TCNE]•−
  48. Long, multicenter bonding in π-[terthiophene] 2 2+ dimers
  49. Strong through-space two-halide magnetic exchange of −234 K in (2,5-dimethylpyrazine)copper(ii) bromide
  50. Theoretical Study of the Electronic Structure of [Tetrathiafulvalene]22+ Dimers and Their Long, Intradimer Multicenter Bonding in Solution and the Solid State
  51. Metallocenium Salts of Nickel Bis(α‐thiophenedithiolate) [M(Cp*)2][Ni(α‐tpdt)2] (M = Fe, Mn, Cr) – Metamagnetism and Magnetic Frustration (Eur. J. Inorg. Chem. 34/2008)
  52. Metallocenium Salts of Nickel Bis(α‐thiophenedithiolate) [M(Cp*)2][Ni(α‐tpdt)2] (M = Fe, Mn, Cr) – Metamagnetism and Magnetic Frustration
  53. Study of the magnetic exchange within the cluster polymer [NaCu6(gly)8(ClO4)3(H2O)]n(ClO4)2n
  54. A first-principles bottom-up study of the magnetic interaction mechanism in the bulk ferromagnet p-O2N-C6F4-CNSSN
  55. Engineering of Crystalline Materials Properties
  56. [Cyanil]22− dimers possess long, two-electron ten-center (2e−/10c) multicenter bonding
  57. On the hydrogen bond nature of the C–H⋯F interactions in molecular crystals. An exhaustive investigation combining a crystallographic database search and ab initio theoretical calculations
  58. Synthesis, Structure, and Magnetic Behavior of Bis(2-amino-5-fluoropyridinium) Tetrachlorocuprate(II)
  59. Structure and Stability of the [TCNE]22- Dimers in Dichloromethane Solution:  A Computational Study
  60. Development and Implementation of a Secure, Integrated Management System for Medical Images and Electronic Clinical Records for Small Hospitals
  61. A theoretical study of the magnetism of the α-p-cyano-tetrafluorophenyl-dithiadiazolyl radical using a first principles bottom-up procedure
  62. Four‐Center Carbon—Carbon Bonding
  63. Control of Two-Electron Four-Center (2e-/4c) C−C Bond Formation Observed for Tetracyanoethenide Dimerization, [TCNE]22-
  64. The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study
  65. Synthesis, Structure, and Magnetic Properties of an Antiferromagnetic Spin-Ladder Complex:  Bis(2,3-dimethylpyridinium) Tetrabromocuprate
  66. Theoretical study of the magnetism in molecular crystals using a first-principles bottom-up methodol
  67. Control of Two-Electron Four-Center (2e-/4c) C−C Bond Formation Observed for Tetracyanoethenide Dimerization, [TCNE]22-
  68. The origin of the two‐electron/four‐centers CC bond in π‐TCNE22− dimers: Electrostatic or dispersion?
  69. Generalized Stone-Wales transformation as the possible origin of ferromagnetism in polymeric C60: A density-functional theory study
  70. Understanding the Nature of the Intermolecular Interactions in Molecular Crystals. A Theoretical Perspective
  71. The mechanism of transition metal catalyzed carbonylation of allyl halides: A theoretical investigation
  72. Direct versus Mediated Through‐Space Magnetic Interactions: A First Principles, Bottom‐Up Reinvestigation of the Magnetism of the Pyridyl‐Verdazyl:Hydroquinone Molecular Co‐Crystal
  73. Bulk ferromagnetism in nitronyl nitroxide crystals: a first principles bottom-up comparative study of four bulk nitronyl nitroxide ferromagnets (KAXHAS, YOMYII, LICMIT and YUJNEW)
  74. A DFT computational study of the mechanism of butadiene carbonylation catalyzed by palladium complexes
  75. The nature of the AuI ... AuI Interactions between Cationic [AuL2]+ Complexes in the Solid State
  76. Ferromagnetism in pressed polymerized C 60 solids induced by C 60 cage vacancies: A density-functional study
  77. Analysis of the magneto-structural correlations in the meso-tetraphenylporphyrinatomanganese(iii) tetracyanoethenide family of molecule-based magnets
  78. The Mechanism of the Magnetic Interaction in Polymeric-C 60 Fullerenes
  79. The Mechanism of Magnetic Interaction in Spin‐Ladder Molecular Magnets: A First‐Principles, Bottom‐Up, Theoretical Study of the Magnetism in the Two‐Legged Spin‐Ladder Bis(2‐amino‐5‐nitropyridinium) Tetrabromocuprate Monohydrate
  80. The Mechanism of Magnetic Interaction in Spin‐Ladder Molecular Magnets: A First‐Principles, Bottom‐Up, Theoretical Study of the Magnetism in the Two‐Legged Spin‐Ladder Bis(2‐amino‐5‐nitropyridinium) Tetrabromocuprate Monohydrate (Eur. J. Inorg. Chem. 2...
  81. Quantitative analysis of the magnetism of the meta-(methoxy)phenyl nitronyl nitroxide crystal: A bottom–up analysis of a crystal presenting competing ferro and antiferromagnetic interactions
  82. Broken Inter-C60 Bonds as the Cause of Magnetism in Polymeric C60:  A Density Functional Study Using C60 Dimers
  83. Towards a Better Understanding of Magnetic Interactions within m‐Phenylene α‐Nitronyl Nitroxide and Imino Nitroxide Based Radicals, Part III: Magnetic Exchange in a Series of Triradicals and Tetraradicals Based on the Phenyl Acetylene and Biphen...
  84. DFT Computational Study of the Mechanism of Allyl Chloride Carbonylation Catalyzed by Palladium Complexes
  85. Substituted m-phenylene bridges as strong ferromagnetic couplers for Cuii–bridge–Cuii magnetic interactions: new perspectives
  86. The Mechanism of Magnetic Interactions in the Bulk Ferromagnet para‐(Methylthio)Phenyl Nitronyl Nitroxide (YUJNEW): A First Principles, Bottom‐Up, Theoretical Study
  87. A First-Principles Analysis of the Magnetism of CuII Polynuclear Coordination Complexes: the Case of [Cu4(bpy)4(aspartate)2(H2O)3](ClO4)4•2.5H2O
  88. Magneto‐Structural Characterization of Metallocene‐Bridged Nitronyl Nitroxide Diradicals by X‐Ray, Magnetic Measurements, Solid‐state NMR Spectroscopy, and Ab Initio Calculations
  89. The Nature of Intermolecular CuI⋅⋅⋅CuIInteractions: A Combined Theoretical and Structural Database Analysis
  90. Evaluation of the capability of C60-fullerene to act as a magnetic coupling unit
  91. The Origin of the Magnetic Moments in Compressed Crystals of Polymeric C60.
  92. Magneto‐Structural Characterization of Metallocene‐Bridged Nitronyl Nitroxide Diradicals by X‐Ray, Magnetic Measurements, Solid‐state NMR Spectroscopy, and Ab Initio Calculations
  93. Supramolecular Photomagnetic Materials: Photoinduced Dimerization of Ferrocene‐Based Polychlorotriphenylmethyl Radicals
  94. The Origin of the Magnetic Moments in Compressed Crystals of Polymeric C60
  95. The Origin of the Magnetic Moments in Compressed Crystals of Polymeric C60
  96. Choice of Coordination Number in d10 Complexes of Group 11 Metals
  97. The strength–length relationship at the light of ab initio computations: does it really hold?
  98. A new tetrameric CuIIcluster with square topology exhibiting ferro- and antiferromagnetic magnetic pathways : which is which?
  99. Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals
  100. DFT Computational Study of the Mechanism of Allyl Halides Carbonylation Catalyzed by Nickel Tetracarbonyl
  101. Through space magnetic exchange in tetrabromocuprates: theoretical considerations
  102. The mechanism of the magnetic interaction in the β phase of the p -(nitro)phenyl nitronyl nitroxide (KAXHAS). A bottom-up study using only ab initio data
  103. Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals
  104. Chemical Reduction of 2,4,6-Tricyano-1,3,5-triazine and 1,3,5-Tricyanobenzene. Formation of Novel 4,4‘,6,6‘-Tetracyano-2,2‘-bitriazine and Its Radical Anion
  105. Synthesis and structure of an asymmetric copper(i) dimer with two-coordinate and four-coordinate copper(i) sitesElectronic supplementary information (ESI) available: synthesis, NMR, computational details. See http://www.rsc.org/suppdata/cc/b2/b208865g/
  106. Cover Picture: Chem. Eur. J. 21/2002
  107. Exceptionally Long (≥2.9 Å) CC Bonding Interactions in π-[TCNE]22 Dimers: Two-Electron Four-Center Cation-Mediated CC Bonding Interactions Involving π* Electrons
  108. ChemInform Abstract: The Mechanism of the Through‐Space Magnetic Interactions in Purely Organic Molecular Magnets
  109. O−H⋅⋅⋅O Interactions Involving Doubly Charged Anions: Charge Compression in Carbonate–Bicarbonate Crystals Queries on the theoretical part should be addressed to Professor J. J. Novoa.
  110. First-principles study of the neutral molecular metal Ni ( tmdt ) 2
  111. Magnetic Properties of Organic Molecular Crystals via an Algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS Nitronyl Nitroxide Crystals
  112. On the existence of long C–C bonds between pairs of anions which repel: when and why? A test case on the [TCNE]22−dimers found in ionic crystals
  113. Ligand effects and dimer formation in dicoordinated copper(I) complexes
  114. Theoretical Study of the Electronic Structure and Magnetic Interactions in Purely Organic Nitronyl Nitroxide Crystals
  115. Hydrogen bonding and collective proton modes in clusters and periodic layers of squaric acid: A density functional study
  116. A general study of the spin population of α-nitronyl nitroxide radicals: radicals with crystals presenting dominant ferro or antiferromagnetic behavior
  117. Exceptionally Long (≥2.9 Å) C−C Bonds between [TCNE]− Ions: Two-Electron, Four-Center π*-π* C−C Bonding in π-[TCNE]22−
  118. Exceptionally Long (≥2.9 Å) C−C Bonds between [TCNE]− Ions: Two-Electron, Four-Center π*-π* C−C Bonding in π-[TCNE]22−
  119. Towards a Better Understanding of the Magnetic Interactions withinm-Phenyleneα-Nitronyl Imino Nitroxide Based Biradicals
  120. A First-Principles Computation of the Low-Energy Polymorphic Forms of the Acetic Acid Crystal. A Test of the Atom−Atom Force Field Predictions
  121. On the charge delocalisation in partially deprotonated polycarboxylic acid anions and zwitterions forming (−)O–H···O(−) interactions in the solid state
  122. Structures of Novel Diselenadiazolyls
  123. Synthesis, crystal structures, electronic structure and magnetic behaviour of the trithiatriazapentalenyl radical, C2S3N3
  124. Interanionic(−)O−H⋅⋅⋅O(−) Interactions: A Solid-State and Computational Study of the Ring and Chain Motifs
  125. Interanionic ()O−H⋅⋅⋅O() Interactions: A Solid-State and Computational Study of the Ring and Chain Motifs
  126. A density functional study of crystalline acetic acid and its proton transfer polymorphic forms
  127. Spin Density Distribution of α-Nitronyl Aminoxyl Radicals from Experimental and ab Initio Calculated ESR Isotropic Hyperfine Coupling Constants
  128. Ligand Macrocycle Structural Effects on Copper−Dioxygen Reactivity
  129. Stereochemistry of Phenylα-Nitronyl Nitroxide Radicals
  130. Stereochemistry of Phenyl -Nitronyl Nitroxide Radicals
  131. The microscopic basis of the intermolecular magnetism. An ab initio study on molecular crystals
  132. Magnetic Coupling in End-to-End Azido-Bridged Copper and Nickel Binuclear Complexes:  A Theoretical Study
  133. Theoretical Study of the Mechanism of Carbonyl Insertion Reactions Catalyzed by Nickel Complexes
  134. The C–H⋯π bonds: strength, identification, and hydrogen-bonded nature: a theoretical study
  135. ChemInform Abstract: Supramolecular Architectures and Magnetic Interactions in Crystalline α‐Nitronyl Nitroxide Radicals
  136. Proton Transfer Reactions within Water Clusters: A Model Study Using X⋯(H2O)n Clusters (X=H2O, NH3, H2S, HCl)
  137. Are all short O–H···O contacts hydrogen bonds? A quantitative look at the nature of O–H···O intermolecular hydrogen bonds
  138. Strength and Directionality of the S⋅⋅⋅S Intermolecular Interactions Present in TTF-Based Molecular Crystals. A Combined Statistical and Ab Initio Study
  139. Determination of the Spin Distribution in Nitronylnitroxides by Solid-State 1H, 2H, and 13C NMR Spectroscopy
  140. Does the McConnell-I Model Really Work? An ab Initio Study of the Magnetic Character of Some Intermolecular Contacts
  141. A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry
  142. Architecture of purely organic molecular magnets: Crystal packing rationalization of some α-nitronyl nitroxides using the crystal packing functional group analysis
  143. ChemInform Abstract: Crystal Engineering of Purely Organic Molecular Magnets: What Can ab initio Computations Tell Us?
  144. Structure–Magnetism Relationships in -Nitronyl Nitroxide Radicals
  145. Structure-Magnetism Relationships inα-Nitronyl Nitroxide Radicals
  146. Electrostatic compression on non-covalent interactions: the case of π stacks involving ions
  147. Intermolecular Interactions in Molecular Crystals Studied by ab initio Methods
  148. Crystal Engineering of Purely Organic Molecular Magnets: What can AB Initio Computations Tell Us?
  149. Structure–Magnetism Relationships in α-Nitronyl Nitroxide Radicals: Pitfalls and Lessons to be Learned
  150. Structure-Magnetism Relationships in α-Nitronyl Nitroxide Radicals: Pitfalls and Lessons to be Learned
  151. On the Validity of the McConnell-I Model of Ferromagnetic Interactions:  The [2.2]Paracyclophane Example
  152. Are non-linear C–H⋯O contacts hydrogen bonds or Van der Waals interactions?
  153. Potential energy surface of weakly bonded intermolecular complexes: does one need counterpoise corrections for a proper representation? A numerical test using near complete basis sets
  154. Framework Bonding and Coordination Sphere Rearrangement in the M2X2Cores of Synthetic Analogues of Oxyhemocyanin and Related Cu and Pt Complexes
  155. Inter-anion O–H−···O− hydrogen bond like interactions: the breakdown of the strength–length analogy
  156. C–H···O Hydrogen bonds in the mixed-valence salt [(η6-C6H6)2Cr]+[CrO3(OCH3)]- and the breakdown of the length/strength analogy
  157. Cowpea (Vigna unguiculata) protein concentrate as replacement for fish meal in diets for tilapia (Oreochromis niloticus) fry
  158. Strength and directionality of the C(sp3)H⋯S(sp3) interaction. An ab initio study using the H2S⋯CH4 model complex
  159. Theoretical Analysis of the Packing and Polimorphism of Molecular Crystals Using Quantum Mechanical Methods: The Packing of the 2-Hydro Nitronyl Nitroxide
  160. Structure of the First Solvation Shell of the Hydroxide Anion. A Model Study Using OH-(H2O)n (n = 4, 5, 6, 7, 11, 17) Clusters
  161. A Theoretical Analysis of the Packing and Polymorphism of the 2-Hydro Nttronyl Nitroxide Crystal
  162. Density functional computations on the structure and stability of OH−(H2O)n (n = 1−3) clusters. A test study
  163. Substituent effects in intermolecular C(sp3)-H ⋯ O(sp3) contacts: how strong can a C(sp3)-H ⋯ O(sp3) hydrogen bond be?
  164. Theoretical analysis of the crystal packing of nitronyl nitroxide radicals: the packing of the α-2-hydro nitronyl nitroxide radical
  165. Organic Ferromagnets. Hydrogen Bonded Supramolecular Magnetic Organizations Derived from Hydroxylated Phenyl ?-Nitronyl Nitroxide Radicals
  166. The symmetry breaking problem in the triflouride anion: A multireference approach
  167. The determinant role of water in the ionic dissociation of HO2
  168. A theoretical study of the ionic dissociation of HF, HCl, and H2S in water clusters
  169. Structures and Interaction Energies of Mixed Dimers of NH3, H2O, and HF by Hartree-Fock, Møller-Plesset, and Density-Functional Methodologies
  170. On the usefulness of the counterpoise method on hydrogen-bonded complexes: a numerical test using near complete basis sets on H2O … HF, (H2O)2, (HF) 2 and CH4…H2O
  171. Kinetics of the Proton Transfer in X···(H2O)4 Clusters (X = H2O, NH3, H2S, and HCl):  Evidence of a Concerted Mechanism
  172. Ionization of Bases in Water:  Structure and Stability of the NH4+···OH- Ionic Forms in Ammonia−Water Clusters
  173. Bis(ethylenethio)tetrathiafulvalene (BET‐TTF), an organic donor with high electrical conductivity
  174. Ab initio computation of the potential energy surfaces of the water·hydrocarbon complexes H2O·C2H2, H2O·C2H4 and H2O·CH4: minimum energy structures, vibrational frequencies and hydrogen bond energies
  175. Evaluation of the Density Functional Approximation on the Computation of Hydrogen Bond Interactions
  176. Evidence of the existence of dissociated water molecules in water clusters
  177. Ab Initio Computation of the Spin Population of Substituted α-Nitronyl Nitroxide Radicals
  178. The Hydrogen Bonding Strategy. A New Approach Towards Purely Organic/Molecular Ferromagnets
  179. On the Bonding Nature of the M.cntdot. .cntdot. .cntdot.M Interactions in Dimers of Square-Planar Pt(II) and Rh(I) Complexes
  180. CH…S and S…S: Two major forces in organic conductors
  181. Ab Initio Study of the Intermolecular Interactions in the Hofmann Clathrates
  182. Heterodox Bonding Effects between Transition Metal Atoms
  183. A comparative study on the structure of M2Se and M2I+ (M = Ag, Au) using pseudopotentials and full Ab initio methods
  184. Theoretical study of the structure and vibrational spectra of the (H2O)2…HF and H2O…(HF)2 molecular complexes
  185. Accurate computation of the normal and reverse complexes between water and hydrogen fluoride
  186. A numerical evaluation of the counterpoise method on hydrogen bond complexes using near complete basis sets
  187. Pyramidality and metal-metal multiple bonding: structural correlations and theoretical study
  188. Die Stärke von C‐H… O‐Wasserstoffbrücken und die ekliptische Anordnung einer Csp3‐CH3‐Bindung in einem tricyclischen Orthoamid‐Trihydrat
  189. On the Strength of the CH…︁O Hydrogen Bond and the Eclipsed Arrangement of the Methyl Group in a Tricyclic Orthoamide Trihydrate
  190. Accurate calculation of the electron affinities of the group-13 atoms
  191. On the structures, stabilities and fragmentation patterns of carbon clusters including Buckminsterfullerene
  192. Intermolecular interactions involving C-H bonds, 3, Structure and energetics of the interaction between CH{sub 4} and CN{sup {minus}}
  193. The nature of intramolecular hydrogen-bonded and non-hydrogen-bonded conformations of simple di- and triamides
  194. Interaction energies associated with short intermolecular contacts of C–H bonds.Ab initiocomputational study of the C–H⋅⋅⋅O contact interaction in CH4⋅⋅⋅OH2
  195. Interaction energies associated with short intermolecular contacts of CH bonds. 4. Ab initio computational study of CH…anion interactions in CH4…X− (X=F, Cl, Br, I)
  196. Mono- and multireference Moller-Plesset computation of the electron affinity. A full configuration interaction analysis on first-row atoms and their hydrides
  197. Nature of short Li .bul. .bul. .bul. H-C contact interactions in organolithium compounds and its implication
  198. Interactions energies associated with short intermolecular contacts of C–H bonds. II.Ab initiocomputational study of the C–H⋅⋅⋅H–C interactions in methane dimer
  199. Interaction energies associated with short intermolecular contacts of C—H bonds. Structure and energetics of the interaction between CH4 and CN−
  200. Interaction energies associated with short intermolecular contacts of carbon-hydrogen bonds. 1. Ab initio computational study of C-H.cntdot..cntdot..cntdot.anion interactions, C-H.cntdot..cntdot..cntdot.X-(X- = I3-, IBr2-, ICl2-)
  201. The large range of chromium-chromium quadruple bond distances: structural and theoretical analysis
  202. Ab Initio Computational Study of the C-H…Donor and C-H…Anion Contact Interactions in Organic Donor Salts
  203. Recent Progress in the Development of Structure-Property Correlations for κ-Phase Organic Superconductors
  204. Structural and Electronic Properties of TXF-TCNQ (X ˭ S, Se, Te)
  205. Similarities and differences in the structural and electronic properties of .kappa.-phase organic conducting and superconducting salts [Erratum to document cited in CA111(26):245668n]
  206. A full-CI analysis of the single- and multi-reference Møller—Plesset methods for the computation of electron affinities
  207. Nature of Chalcogen⋯Chalcogen Contact Interactions in Organic Donor-Molecule Salts
  208. Importance of C-H⋯Donor and C-H⋯Anion Contact Interactions for the Crystal Packing, the Lattice Softness and the Superconducting Transition Temperatures of Organic Conducting Salts
  209. Similarities and differences in the structural and electronic properties of .kappa.-phase organic conducting and superconducting salts
  210. Jacobi Rotations: A General Procedure for Electronic Energy Optimization
  211. Structure and stability of the X3- systems (X = fluoride, chloride, bromide, iodide) and their interaction with cations
  212. A quantum chemical study of the electroreduction of 2-cyclohexen-1-one
  213. Theoretical computation of the electronic affinity of the BO and BO2 molecules.
  214. On the computation of molecular electronic affinities
  215. Structure and stability of tetraatomic bromine and ion, Br4 and Br42-, and their interaction with cations and transition metals
  216. Potential energy surfaces for the X+⋯CO2 (X = Na, K) systems
  217. Ab initio studies on van der Waals molecules. A comparative study with several basis sets of the C2v HeLi2 system
  218. The diradical nature of ketocarbenes occurring in the Wolff rearrangement. An MC-SCF study
  219. The mechanism of electrical conductivity along polyhalide chains
  220. A quantum approach to the mechanism of electrochemical reductions
  221. Theoretical study of the vibrational-rotational spectra of diatomic molecules: A quantum chemistry experiment
  222. MINDO/3 computed proton affinities
  223. Convergence of a multireference second-order mbpt method (CIPSI) using a zero-order wavefunction derived from an MS SCF calculation
  224. Accurate electron affinities of several diatomic and triatomic molecules
  225. Energy, correlation energy and monoelectronic properties in the general contraction scheme
  226. Electron affinities: Basis and correlation effects
  227. Structure and stability of diprotonated formaldehyde
  228. Structure and stability of diprotonated formaldehyde
  229. Multiconfigurational calculations using Elementary Jacobi Rotations
  230. The general scheme. An hydride test on the energy and monoelectronic properties.
  231. Energy variation and elementary Jacobi rotations
  232. Energy variation and elementary Jacobi rotations
  233. The Mechanism of the Through-Space Magnetic Interactions in Purely Organic Molecular Magnets
  234. The Nature of the C–H· · ·X Intermolecular Interactions in Molecular Crystals. A Theoretical Perspective
  235. From Bonds to Packing: An Energy-Based Crystal Packing Analysis for Molecular Crystals Packing Analysis for Molecular Crystals