All Stories

  1. Chlorine dioxide: An exception that proves the rules of localized chemical bonding
  2. Improved General Understanding of the Hydrogen-Bonding Phenomena: A Reply
  3. Improved General Understanding of the Hydrogen-Bonding Phenomena: A Reply
  4. Addendum: Anti-Electrostatic Hydrogen Bonds
  5. Addendum: Anti-Electrostatic Hydrogen Bonds
  6. Anti-Electrostatic Hydrogen Bonds
  7. Anti-Electrostatic Hydrogen Bonds
  8. Kinetics and Mechanism of Water Cluster Equilibria
  9. Bay-type H···H “bonding” in cis-2-butene and related species: QTAIM versus NBO description
  10. The NBO View of Chemical Bonding
  11. What is a hydrogen bond? Resonance covalency in the supramolecular domain
  12. Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms
  13. Quantum Cluster Equilibrium
  14. Erratum: NBO 6.0: Natural bond orbital analysis program
  15. Hyperconjugative Interactions in Permethylated Siloxanes and Ethers: The Nature of the SiO Bond
  16. NBO 6.0: Natural bond orbital analysis program
  17. Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
  18. Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding
  19. Discovering Chemistry with Natural Bond Orbitals
  20. What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions
  21. Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals
  22. The Nature of the Silicon–Oxygen Bond
  23. Natural Bond Orbitals and Lewis-Like Structures of Copper Blue Proteins
  24. Natural bond orbital methods
  25. Isotope-Sensitive Degenerate [1,3]-Hydrogen Migration versus Competitive Enol-Keto Tautomerization
  26. Remarks on the calculation of upper and lower limits to quantum-mechanical properties
  27. Classical and Geometrical Theory of Chemical and Phase Thermodynamics
  28. The ABCs of Multiple Bonding
  29. Radical hydrogen bonding: Origin of stability of radical-molecule complexes
  30. News from the Periodic Table: An Introduction to "Periodicity Symbols, Tables, and Models for Higher-Order Valency and Donor–Acceptor Kinships"
  31. CHEMISTRY: High Bond Orders in Metal-Metal Bonding
  32. Resonance Bonding Patterns of Peroxide Chemistry:  Cyclic Three-Center Hyperbonding in “Phosphadioxirane” Intermediates
  33. Determination of the Conformation of 2-Hydroxy- and 2-Aminobenzoic Acid Dimers Using 13 C NMR and Density Functional Theory/Natural Bond Order Analysis:  The Central Importance of the Carboxylic Acid Carbon
  34. Natural Bond Orbital Analysis of Photochemical Excitation, with Illustrative Applications to Vinoxy Radical
  35. Origin of Trans-Bent Geometries in Maximally Bonded Transition Metal and Main Group Molecules
  36. Comments on Purser's Article: "Lewis Structures are Models for Predicting Molecular Structure, Not Electronic Structure"
  37. Valency and Bonding
  38. Resonance Character of Hydrogen‐bonding Interactions in Water and Other H‐bonded Species
  39. Blue-Shifted and Red-Shifted Hydrogen Bonds in Hypervalent Rare-Gas FRg−H···Y Sandwiches
  40. Rebuttal to the Bickelhaupt–Baerends Case for Steric Repulsion Causing the Staggered Conformation of Ethane
  41. Rebuttal to the Bickelhaupt–Baerends Case for Steric Repulsion Causing the Staggered Conformation of Ethane
  42. Electronic Basis of Improper Hydrogen Bonding:  A Subtle Balance of Hyperconjugation and Rehybridization
  43. Quantum Chemical Calculations on Structural Models of the Catalytic Site of Chymotrypsin:  Comparison of Calculated Results with Experimental Data from NMR Spectroscopy
  44. Die molekulare Zusammensetzung des fl��ssigen Schwefels
  45. Molecular Composition of Liquid Sulfur
  46. Natural Bond Orbital Methods
  47. Collagen Stability:  Insights from NMR Spectroscopic and Hybrid Density Functional Computational Investigations of the Effect of Electronegative Substituents on Prolyl Ring Conformations
  48. Trans-Hydrogen-Bond h2 J NN and h1 J NH Couplings in the DNA A−T Base Pair:  Natural Bond Orbital Analysis
  49. Quantum Cluster Equilibrium Theory of Liquids: Isotopically substituted QCE/3-21G Model Water
  50. Natural J -Coupling Analysis:  Interpretation of Scalar J -Couplings in Terms of Natural Bond Orbitals
  51. NATURAL BOND ORBITALS AND EXTENSIONS OF LOCALIZED BONDING CONCEPTS
  52. Diamagnetism of helium
  53. Natural resonance theory. I. General formalism
  54. Origin of Methyl Internal Rotation Barriers
  55. Chemical Bonding as a Superposition Phenomenon
  56. Natural steric analysis of internal rotation barriers
  57. Critical test of quantum cluster equilibrium theory: Formic acid at B3LYP/6-31+G* hybrid density functional level
  58. Inadequacies of the Point-Dipole Approximation for Describing Electron−Nuclear Interactions in Paramagnetic Proteins:  Hybrid Density Functional Calculations and the Analysis of NMR Relaxation of High-Spin Iron(III) Rubredoxin
  59. Quantum cluster equilibrium theory of liquids: General theory and computer implementation
  60. Quantum cluster equilibrium theory of liquids: Illustrative application to water
  61. NMR Investigations of Clostridium pasteurianum Rubredoxin. Origin of Hyperfine 1 H, 2 H, 13 C, and 15 N NMR Chemical Shifts in Iron−Sulfur Proteins As Determined by Comparison of Experimental Data with Hybrid Density Functional Calculations †
  62. Natural resonance theory: III. Chemical applications
  63. Natural resonance theory: I. General formalism
  64. Natural resonance theory: I. General formalism
  65. Natural resonance theory: II. Natural bond order and valency
  66. Natural resonance theory: III. Chemical applications
  67. Natural resonance theory: II. Natural bond order and valency
  68. Natural bond orbital analysis of steric interactions
  69. Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations
  70. High Harmonic Generation Spectra of Neutral Helium by the Complex-Scaled ( t , t ′ ) Method: Role of Dynamical Electron Correlation
  71. Threshold photoionization spectra of benzyl radical: Cation vibrational states and ab initio calculations
  72. Theoretical Studies of Protium/Deuterium Fractionation Factors and Cooperative Hydrogen Bonding in Peptides J . Am . Chem . Soc . 1995 , 117 , 9619−9624
  73. Theoretical Studies of Protium/Deuterium Fractionation Factors and Cooperative Hydrogen Bonding in Peptides
  74. Temperature dependence of hydrogen bonding in neat, liquid formamide
  75. Common Textbook and Teaching Misrepresentations of Lewis Structures
  76. Structure and spectroscopy of (HCN)n clusters: Cooperative and electronic delocalization effects in C–H⋅⋅⋅N hydrogen bonding
  77. Structure of Magnesium Cluster Grignard Reagents
  78. Ab Initio Calculations of Protium/Deuterium Fractionation Factors in O2H5+ Clusters
  79. Understanding barriers to internal rotation in substituted toluenes and their cations
  80. Calculations of one-, two- and three-bond nuclear spin-spin couplings in a model peptide and correlations with experimental data
  81. Estimates of ? and ? torsion angles in proteins from one-, two- and three-bond nuclear spin-spin couplings: Application to staphylococcal nuclease
  82. Use of Hueckel Methodology with ab Initio Molecular Orbitals: Polarizabilities and Prediction of Organic Reactions
  83. Calculation of nuclear spin-spin coupling constants with ab initio molecular orbital wave functions
  84. The role of delocalization in benzene
  85. Boron oxides:Ab initiostudies with natural bond orbital analysis
  86. Photoelectron spectroscopy of free radicals with cm−1 resolution: The benzyl cation
  87. Natural Bond Orbital Analysis of Internal Rotation Barriers and Related Phenomena
  88. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
  89. The 2Ag excited state of (CO)+2
  90. Transferability of natural bond orbitals
  91. The Natural Bond Orbital Lewis Structure Concept for Molecules, Radicals, and Radical Ions
  92. Observation of an Eclipsed Csp3-CH3 Bond in a Tricyclic Orthoamide; Experimental and Theoretical Evidence for CH⃛O Hydrogen Bonds
  93. Eine Csp3-gebundene Methylgruppe in ekliptischer Konformation; experimenteller und theoretischer Nachweis von CH … O-Wasserstoffbrücken
  94. Photodissociation of (CO)+2: Theoretical studies of ground 2Bu and excited 2Bg potential energy surfaces
  95. Book review
  96. Theoretical studies of O2?:(H2O)n clusters
  97. On the role of d orbitals in sulfur hexafluoride
  98. Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH3
  99. Some remarks on the C–H bond dipole moment
  100. Natural localized molecular orbitals
  101. Natural population analysis
  102. Nature of the contact ion pair trichloromethyl-chloride (CCl3+Cl-). A theoretical study
  103. A theoretical model of bonding in hyperlithiated carbon compounds
  104. Investigation of the differences in stability of the OC⋅⋅⋅HF and CO⋅⋅⋅HF complexes
  105. Syn and anti bent hydrazine radical cations. Effect of .sigma.,.pi. mixing on spectral properties
  106. Natural bond orbital analysis of near‐Hartree–Fock water dimer
  107. Coupling of internal rotations in propanelike molecules
  108. Complex-coordinate calculations with complex basis sets
  109. Natural hybrid orbitals
  110. Criteria of accuracy of resonance eigenvalues
  111. 9-(9-Borabicyclo[3.3.1]nonyl)-9-azabicyclo[3.3.1]nonane radical cation: a failure of Bredt's rule kinetic stabilization
  112. Antisymmetrization effects in bond‐orbital models of internal rotation barriers
  113. Electron-correlation effects in the positions and widths of two-electron autoionizing resonances
  114. Variation-perturbation approach to complex eigenvalues of resonance states
  115. Complex-coordinate studies of helium autoionizing resonances
  116. Resonance properties of complex-rotated hamiltonians
  117. On the dipole moment of three identical spherical atoms
  118. Geometrical Aspects of Equilibrium Thermodynamics
  119. Bivariational calculations of bounds on complex-frequency polarizabilities
  120. Thermodynamic paradoxes
  121. G+K 1Σ+g double‐minimum excited state of H2
  122. Metric geometry of equilibrium thermodynamics. V. Aspects of heterogeneous equilibrium
  123. Conceptual model of "through-bonds" interactions
  124. Geometric representation of equilibrium thermodynamics
  125. The principle of maximum overlap
  126. Thermodynamics and geometry
  127. Partitioning Technique for Determinantal Equations
  128. Erratum: Variational wavefunctions for H+2
  129. Metric geometry of equilibrium thermodynamics
  130. Metric geometry of equilibrium thermodynamics. II. Scaling, homogeneity, and generalized Gibbs–Duhem relations
  131. Metric geometry of equilibrium thermodynamics. IV. Vector‐algebraic evaluation of thermodynamic derivatives
  132. Bounds to the lifetime of the Ar XVII 2   S 3 state
  133. Relative accuracy of length and velocity forms in oscillator-strength calculations
  134. Dipole oscillator strengths, with rigorous limits of error, for He and Li +
  135. Erratum: Dickinson energy of H2+
  136. Variational calculation of continuum corrections to overlap
  137. Lower Bounds to Expectation Values: Two-Electron Atoms
  138. Variational Wavefunctions for H2+
  139. Upper and Lower Bounds to Quantum-Mechanical Properties
  140. Calculation of Upper and Lower Bounds to Oscillator Strengths
  141. Dickinson Energy of H2+
  142. Variational Upper and Lower Bounds to Dipole Transition Moments
  143. Criteria of Accuracy of Approximate Wavefunctions
  144. Variational Extensions of Lower Bounds to Expectation Values
  145. Remark on lower bounds to eigenvalues
  146. New Formulas for Lower Bounds to Expectation Values
  147. Inequalities for Multipole Dispersion Interactions
  148. Remark on lower bounds to eigenvalues
  149. Reduced Density Matrices of Atoms and Molecules. II. On the N‐Representability Problem
  150. Reduced Density Matrices of Atoms and Molecules. I. The 2 Matrix of Double‐Occupancy, Configuration‐Interaction Wavefunctions for Singlet States
  151. Improved Lower Bounds to the Overlap Integral of an Approximate Wavefunction with the True Wavefunction