All Stories

  1. Polarizable charges in a generalized Born reaction potential
  2. The primary photo-dissociation dynamics of amino acids in aqueous solution: breaking the Cα-bond
  3. Probing basis set requirements for calculating hyperfine coupling constants
  4. Molecular Dynamics Using Nonvariational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation, and Application to the Bond Capacity Model
  5. Including implicit solvation in the bond capacity polarization model
  6. Torsional effects in strong-field ionization of molecules
  7. Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex
  8. Describing Molecular Polarizability by a Bond Capacity Model
  9. Tungsten Iodide Clusters as Singlet Oxygen Photosensitizers: Exploring the Domain of Resonant Energy Transfer at 1 eV
  10. The primary photo-dissociation dynamics of carboxylate anions in aqueous solution: decarboxylation
  11. Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectroscopy by the Δ Self-Consistent-Field Approach
  12. Structure factors for tunneling ionization rates of molecules: General grid-based methodology and convergence studies
  13. Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg
  14. Method Calibration or Data Fitting?
  15. Structural Investigation of Ye’elimite, Ca4Al6O12SO4, by 27Al MAS and MQMAS NMR at Different Magnetic Fields
  16. Accelerating Kohn-Sham response theory using density fitting and the auxiliary-density-matrix method
  17. Attosecond transient absorption spectroscopy of molecular nitrogen: Vibrational coherences in the b′ 1Σ+u state
  18. How Large is the Elephant in the Density Functional Theory Room?
  19. Structure factors for tunneling ionization rates of molecules: General Hartree-Fock-based integral representation
  20. Experimental and Theoretical Studies on the Reduction of CO2 to CO with Chloro(methyl)disilane Components from the Direct Process
  21. Probing the Importance of Charge Flux in Force Field Modeling
  22. Using valence bond methods to estimate intramolecular basis set superposition errors
  23. Local decomposition of imaginary polarizabilities and dispersion coefficients
  24. Protonation of aqueous alanine by photoionization of water
  25. Synthesis of ent-BE-43547A1 reveals a potent hypoxia-selective anticancer agent and uncovers the biosynthetic origin of the APD-CLD natural products
  26. Enantioselective Organocatalytic Cascade Approach to Different Classes of Benzofused Acetals
  27. Searching the Force Field Electrostatic Multipole Parameter Space
  28. Conformational Interconversions of Amino Acid Derivatives
  29. Dynamic resolution of 2-cyclohexylidene acetaldehydes through organocatalytic dienamine [4+2] cycloaddition
  30. Solvent-dependent singlet oxygen lifetimes: temperature effects implicate tunneling and charge-transfer interactions
  31. Enantioselective Formal [4+2] Cycloadditions to 3-Nitroindoles by Trienamine Catalysis: Synthesis of Chiral Dihydrocarbazoles
  32. Role of Multi-Electron Effects in the Asymmetry of Strong-Field Ionization and Fragmentation of Polar Molecules: The Methyl Halide Series
  33. Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins
  34. Primary photochemistry of peroxynitrite in aqueous solution
  35. Measurement and laser control of attosecond charge migration in ionized iodoacetylene
  36. Attosecond charge migration and its laser control
  37. Organocatalytic Asymmetric 1,6-Addition/1,4-Addition Sequence to 2,4-Dienals for the Synthesis of Chiral Chromans
  38. Observation of laser-induced electronic structure in oriented polyatomic molecules
  39. The same number of optimized parameters scheme for determining intermolecular interaction energies
  40. Synthesis and evaluation of galacto-noeurostegine and its 2-deoxy analogue as glycosidase inhibitors
  41. Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding
  42. Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space
  43. Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids
  44. Spectroscopy and picosecond dynamics of aqueous NO2
  45. Lifetime measurement of the first vibrationally excited state of MgH+ in a cryogenic Paul Trap (CryPTEx)
  46. A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs
  47. Application of the weak-field asymptotic theory to tunneling ionization ofH2O
  48. Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets
  49. On the photostability of peptides after selective photoexcitation of the backbone: prompt versus slow dissociation
  50. Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field Methods
  51. Decay Rate Measurement of the First Vibrationally Excited State ofMgH+in a Cryogenic Paul Trap
  52. Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations
  53. Structure factors for tunneling ionization rates of molecules
  54. Polarization consistent basis sets. VIII. The transition metals Sc-Zn
  55. Theoretical Investigations and Density Functional Theory Based Quantitative Structure–Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes
  56. Atomic orbital basis sets
  57. Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths
  58. Cross-trienamines in Asymmetric Organocatalysis
  59. Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr
  60. Predicting large-scale conformational changes in proteins using energy-weighted normal modes
  61. Duplex and Triplex Formation of Mixed Pyrimidine Oligonucleotides with Stacking of Phenyl-triazole Moieties in the Major Groove
  62. Searching Peptide Conformational Space
  63. Harmonic Vibrational Analysis in Delocalized Internal Coordinates
  64. Synthesis and Inhibiting Activity of Some 4-Hydroxycoumarin Derivatives on HIV-1 Protease
  65. Describing Anions by Density Functional Theory: Fractional Electron Affinity
  66. Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model
  67. Efficient RNA-targeting by the introduction of aromatic stacking in the duplex major groove via 5-(1-phenyl-1,2,3-triazol-4-yl)-2′-deoxyuridines
  68. Photomagnetic Switching of Heterometallic Complexes [M(dmf) 4 (H 2 O) 3 (μ-CN)Fe(CN) 5 ]⋅H 2 O (M=Nd, La, Gd, Y) Analyzed by Single-Crystal X-ray Diffraction and Ab Initio Theory
  69. The optimum contraction of basis sets for calculating spin–spin coupling constants
  70. An Atomic Counterpoise Method for Estimating Inter- and Intramolecular Basis Set Superposition Errors
  71. Locating seam minima for macromolecular systems
  72. Alkoxy Isothiocyanates as Intermediates in the Flash Vacuum Pyrolysis of Alkoxythioureas
  73. Modeling enzymatic transition states by force field methods
  74. Stability of the three tetracoordinated dianions , , and
  75. DFT study of the structure and spectral behavior of new pt(II) complexes with 5‐methyl‐5(4‐pyridyl)hydantoin
  76. A click chemistry approach towards nucleic acid major groove functionalization
  77. ChemInform Abstract: Synthesis, Computational Study and Cytotoxic Activity of New 4-Hydroxycoumarin Derivatives.
  78. Optimization of augmentation functions for correlated calculations of spin-spin coupling constants and related properties
  79. The accuracy of local MP2 methods for conformational energies
  80. Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods
  81. Synthesis, computational study and cytotoxic activity of new 4-hydroxycoumarin derivatives
  82. Synthesis and DFT study of the spectral behavior of new 4-hydroxycoumarins
  83. Synthesis of 5-(1,2,3-Triazol-4-yl)-2′-deoxyuridines by a Click Chemistry Approach: Stacking of Triazoles in the Major Groove Gives Increased Nucleic Acid Duplex Stability
  84. Polarization Consistent Basis Sets. 4:  The Elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar†
  85. Force Field Modeling of Amino Acid Conformational Energies
  86. Two Classes of Alongside Charge-Transfer Interactions Defined in One [2]Catenane
  87. Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization
  88. Supramolecular Receptor Design: Anion-Triggered Binding of C60
  89. The Basis Set Convergence of Spin−Spin Coupling Constants Calculated by Density Functional Methods
  90. Anticancer thiopyrano[2,3-d][1,3]thiazol-2-ones with norbornane moiety. Synthesis, cytotoxicity, physico-chemical properties, and computational studies
  91. Controlled formation and topologies of thiophenolate-based macrocycles: rings, cylinders and bowls
  92. Overview of Theoretical and Computational Methods Applied to the Oxygen–Organic Molecule Photosystem
  93. Christopher S. Foote (1935-2005): Singlet Oxygen
  94. Squeezing the [Cu−OH···H2O−Cu]3+Bridge by Cryptate Encapsulation
  95. The magnitude of pseudo-potential errors for bond distances and vibrational frequencies
  96. Estimating the Hartree—Fock limit from finite basis set calculations
  97. The magnitude of pseudo-potential errors for density functional calculations
  98. Contracted basis sets for density functional calculations: Segmented versus general contraction
  99. The effect of different density functional methods on basis set parameters
  100. On the accuracy of numerical Hartree?Fock energies
  101. Chapter 1 An Introduction to the State of the Art in Quantum Chemistry
  102. A comparison of polarization and bond functions for density functional calculations
  103. Force Field Modelling of Conformational Energies
  104. Polarization consistent basis sets. V. The elements Si–Cl
  105. A Novel Zeolite-Induced Population of a Planar Viologen Conformation. New Viologen Charge Transfer Complexes and Alkene/Viologen/Zeolite Arrays
  106. Donor strength of π-extended tetrathiafulvalenes: ionisation energies vs. oxidation potentials. A joint theoretical and experimental study
  107. The structure of higher homologues of 1,6,6aλ4-trithiapentalenes the question of no-bond-single-bond-resonance in five sulfuratom homologues
  108. Using force fields methods for locating transition structures
  109. The influence of isotopomers on calculated thermodynamics quantities
  110. Modeling chemical reactions for conformationally mobile systems with force field methods
  111. Transition states from empirical force fields
  112. Polarization consistent basis sets. IV. The basis set convergence of equilibrium geometries, harmonic vibrational frequencies, and intensities
  113. Polarization consistent basis sets. III. The importance of diffuse functions
  114. Electron capture dissociation of weakly bound polypeptide polycationic complexes
  115. Towards An Understanding of the Mechanism of Electron-Capture Dissociation: A Historical Perspective and Modern Ideas
  116. Polarization consistent basis sets. II. Estimating the Kohn–Sham basis set limit
  117. Dissociative capture of hot (3–13 eV) electrons by polypeptide polycations: an efficient process accompanied by secondary fragmentation
  118. Erratum: “Polarization consistent basis sets: Principles” [J. Chem. Phys. 115, 9113 (2001)]
  119. Polarization consistent basis sets: Principles
  120. Steric Effects in SN2 Reactions. The Influence of Microsolvation
  121. The basis set convergence of the Hartree-Fock energy for H 3 + , Li 2 and N 2
  122. Pyrrolo-Annelated Tetrathiafulvalenes:  The Parent Systems
  123. The basis set convergence of the density functional energy for H2
  124. Pyrrolo Annelated Tetrathiafulvalenes:  The Parent Systems
  125. The basis set convergence of the Hartree–Fock energy for H2
  126. Stationary points on the H 2 CO potential energy surface: dependence on theoretical level
  127. Experimental and Computational Evidence for the Formation of Iminopersulfinic Acids
  128. Reaction of Organic Sulfides with Singlet Oxygen. A Revised Mechanism
  129. C24: Ring or fullerene?
  130. Phenyl Radical, Cation, and Anion. The Triplet−Singlet Gap and Higher Excited States of the Phenyl Cation
  131. Experimental andab InitioComputational Evidence for New Peroxidic Intermediates (Iminopersulfinic Acids). Substituent Effects in the Photooxidations of Sulfenic Acid Derivatives
  132. Conformations of Glycolic Acid.
  133. Kinetic Isotope Effects and Transition State Geometries. A Theoretical Investigation of E2 Model Systems
  134. Transition State Looseness and α-Secondary Kinetic Isotope Effects
  135. The magnitude of intramolecular basis set superposition error
  136. Gradient extremal bifurcation and turning points: An application to the H2CO potential energy surface
  137. Basis Set and Correlation Effects on Transition State Geometries and Kinetic Isotope Effects
  138. Influence of Substituents on Kinetic Isotope Effects
  139. Ring Strain Effects on the Interconversion of Intermediates in the Reaction of Organic Sulfides with Singlet Oxygen
  140. Surface-enhanced Raman spectroscopic investigations of thiazole orange derivatives using visible and near-infrared excitation
  141. A Theoretical Study of the Allene Effect in [1,n] Sigmatropic Hydrogen Shifts
  142. Locating transition structures by mode following: A comparison of six methods on the Ar8 Lennard‐Jones potential
  143. Transition structure modeling by intersecting potential energy surfaces
  144. Inference of Transition State Geometries from Kinetic Isotope Effects: An Ab Initio Study of an E2 Model System
  145. Ab initio study of the nucleophilic ring opening of ethylene oxide. Connection between secondary kinetic isotope effects and transition structures
  146. The stability of cage and ring isomers for carbon and boron nitride clusters
  147. Crown ether annelated tetrathiafulvalenes. 2
  148. Influence of the chalcogenocarbonyl group on the structure of heterocyclic analogues of β-tricarbonyl compounds. Synthesis and structural features of Schiff bases derived from 3-formyl-4-thio(seleno)coumarin
  149. Structure and stability of C24 and B12N12 isomers
  150. Reaction of organic sulfides with singlet oxygen. A theoretical study including electron correlation
  151. Structure and stability of complexes of glycine and glycine methyl analogs with H+, Li+, and Na+
  152. A theoretical study of steric effects in SN2 reactions
  153. New extended .pi.-electron donors. Tetrathiafulvalene systems with heterocyclic spacer groups
  154. Locating minima on seams of intersecting potential energy surfaces. An application to transition structure modeling
  155. A general procedure for obtaining wave functions obeying the virial theorem
  156. The dipole moment of carbon monoxide
  157. Do rotational barriers dictate the regioselectivity in the ene reactions of singlet oxygen and triazolinedione with alkenes?
  158. Improved radical stabilization energies
  159. A remarkable large effect of spin contamination on calculated vibrational frequencies
  160. Energies and properties of ions involved in electrophilic halogenations: singlet and triplet states of halogen cations (X+, X3+, and X42+) and hydrohalonium ions (HX2+ and H2X+)
  161. Structure and spectra of chlorine oxide dimers
  162. AM1 calculations of substituent effects in retro-Diels-Alder reactions
  163. MNDO calculations on tetrathiafulvalenes
  164. The [1,3]-hydrogen shift in cyclopropene. Does it exist?
  165. The calculation of electric dipole moments from the polarization propagator. Theory and application
  166. Influence of basis sets and electron correlation on theoretically predicted infrared intensities
  167. The walk rearrangement in bicyclo[2.1.0]pent-2-ene. An MCSCF study
  168. A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals
  169. Reaction of singlet oxygen with organic sulfides. A theoretical study
  170. Transition structures for the Claisen rearrangement
  171. Nucleophilic tele-substitution in 2-chloro-3-formylindoles via ring opening–ring closure
  172. Reaction of 4-phenyl-1,2,4-triazoline-3,5-dione with substituted butadienes. A nonconcerted Diels-Alder reaction
  173. CHEMISTRY OF SINGLET OXYGEN—48. ISOLATION and STRUCTURE OF THE PRIMARY PRODUCT OF PHOTOOXYGENATION OF 3,5-DI-t-BUTYL CATECHOL
  174. Correlated transition structure for the 1,5-sigmatropic hydrogen shift
  175. Chemistry of singlet oxygen. 49. Photooxidation of thiiranes