All Stories

  1. Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering
  2. Modern quantum chemistry with [Open]Molcas
  3. Setting the stage for theoretical x-ray spectra of the H2S molecule with multi-configurational quantum chemical calculations of the energy landscape
  4. Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways
  5. A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation
  6. Ab initio simulations of complementary K-edges and solvatization effects for detection of proton transfer in aqueous 2-thiopyridone
  7. Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol
  8. Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed using photoelectron spectroscopy and DFT
  9. Comment on “State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-ray Absorption Spectroscopy and Ab Initio Calculations”
  10. Solvent Dependence of the Electronic Structure of I– and I3–
  11. Electronic Structure of TiO2/CH3NH3PbI3 Perovskite Solar Cell Interfaces
  12. From Ligand Fields to Molecular Orbitals: Probing the Local Valence Electronic Structure of Ni2+ in Aqueous Solution with Resonant Inelastic X-ray Scattering
  13. Hydration Dynamics of Aqueous Nitrate
  14. Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations
  15. Collective hydrogen-bond dynamics dictates the electronic structure of aqueous I3−
  16. The rotation of NO3−as a probe of molecular ion - water interactions
  17. Coherent wave packet dynamics in photo-excited Nal
  18. Mapping chemical bonding of reaction intermediates with femtosecond X-ray laser spectroscopy
  19. Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes
  20. Dissecting Local Atomic and Intermolecular Interactions of Transition-Metal Ions in Solution with Selective X-ray Spectroscopy
  21. Ultrafast Proton Dynamics in Aqueous Amino Acid Solutions Studied by Resonant Inelastic Soft X-ray Scattering
  22. Cations Strongly Reduce Electron-Hopping Rates in Aqueous Solutions
  23. H-bond switching and ligand exchange dynamics in aqueous ionic solution
  24. Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2interfaces
  25. Photoemission core-level shifts reveal the thiolate-Au(111) interface
  26. Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution
  27. Spin−Orbit Coupling and Metal−Ligand Interactions in Fe(II), Ru(II), and Os(II) Complexes
  28. Cooperativity in Surface Bonding and Hydrogen Bonding of Water and Hydroxyl at Metal Surfaces
  29. Electronic and molecular structures of organic dye/TiO2 interfaces for solar cell applications: a core level photoelectron spectroscopy study
  30. Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water
  31. Real-Time Evolution of the Valence Electronic Structure in a Dissociating Molecule
  32. Ultrafast Dynamics of Hydrogen Bond Exchange in Aqueous Ionic Solutions
  33. Molecular dynamics simulations of fine structure in oxygen K -edge x-ray emission spectra of liquid water and ice
  34. Solvent dependent structural perturbations of chemical reaction intermediates visualized by time-resolved x-ray diffraction
  35. The structure of the Au(111)/methylthiolate interface: New insights from near-edge x-ray absorption spectroscopy and x-ray standing waves
  36. Ultrafast Dynamics of Hydrogen Bond Exchange in Aqueous Ionic Solutions
  37. Valence electronic structure of ruthenium based complexes probed by photoelectron spectroscopy at high kinetic energy (HIKE) and modeled by DFT calculations
  38. Diffraction and IR/Raman data do not prove tetrahedral water
  39. Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory
  40. Interface electronic states and molecular structure of a triarylamine based hole conductor on rutile TiO2(110)
  41. Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales
  42. Dynamical core-hole screening in the x-ray absorption spectra of hydrogenated carbon nanotubes and graphene
  43. Theoretical X-ray absorption investigation of the uniaxial compression of hexagonal graphite
  44. Structure and Bonding of the Water−Hydroxyl Mixed Phase on Pt(111)
  45. Isotope effects in liquid water probed by x-ray Raman spectroscopy
  46. Frontier electronic structures of Ru(tcterpy)(NCS)3 and Ru(dcbpy)2(NCS)2: A photoelectron spectroscopy study
  47. Electronic and Molecular Surface Structure of a Polyene−Diphenylaniline Dye Adsorbed from Solution onto Nanoporous TiO2
  48. Isotope quantum effects in the electron momentum density of water
  49. Utility of High Performance Computing Facilities for the Calculation of the Theoretical X-ray Absorption Spectra of Solids
  50. Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?
  51. The local structure of protonated water from x-ray absorption and density functional theory
  52. Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation
  53. Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water
  54. X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model
  55. Ultrafast Core-Hole-Induced Dynamics in Water Probed by X-Ray Emission Spectroscopy
  56. Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?
  57. X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework
  58. Ultrafast Molecular Dissociation of Water in Ice
  59. Surface structure of thin ice films
  60. Photodissociation of diiodomethane in acetonitrile solution and fragment recombination into iso-diiodomethane studied with ab initio molecular dynamics simulations
  61. s-Tetrazine in Aqueous Solution:  A Density Functional Study of Hydrogen Bonding and Electronic Excitations
  62. Hydrogen bonding between adsorbed deprotonated glycine molecules on Cu(110)
  63. Excited state geometries within time-dependent and restricted open-shell density functional theories
  64. Bi-isonicotinic acid on rutile (110): calculated molecular and electronic structure
  65. Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor
  66. Electronic structure effects from hydrogen bonding in the liquid phase and in chemisorption: an integrated theory and experimental effort
  67. Mixed Molecular and Dissociative Water Adsorption on MgO[100]
  68. Combined MD simulation - NMR relaxation studies of molecular motion and intermolecular interactions
  69. Quadrupolar Relaxation of21Ne,83Kr, and131Xe Dissolved in Acetonitrile. A Molecular Dynamics Study
  70. Two Dimensional Ice Adsorbed on Mica Surface
  71. Spin dynamics under the Hamiltonian varying with time in discrete steps: Molecular dynamics-based simulation of electron and nuclear spin relaxation in aqueous nickel(II)
  72. A Model Glycosidic Linkage: An ab Initio Geometry Optimization Study of 2-Cyclohexoxytetrahydropyran
  73. Molecular dynamics simulation of the zero-field splitting fluctuations in aqueous Ni(II)
  74. Molecular dynamics simulation of nuclear spin relaxation of 7Li+ in water
  75. Molecular Dynamics Simulations of Quadrupolar Relaxation of 131Xe in Methanol. An Ellipsoidal Picture of the Electric Field Gradient Tensor
  76. Molecular dynamics simulations of quadrupolar relaxation of131Xe in carbon tetrachloride, acetonitrile, and methanol
  77. Molecular Dynamics Simulation of Sucrose in Aqueous and Dimethyl Sulfoxide Solution.
  78. Simple non-empirical calculations of the zero-field splitting in bis(aquo) bis(malonato) nickel(II)
  79. Intermolecular Dipole-Dipole Relaxation. A Molecular Dynamics Simulation
  80. Normal coordinate analysis of the zero-field splitting in octahedral NiF4-6
  81. Magnetic relaxation of xenon-131 dissolved in benzene. A study by molecular dynamics and Monte Carlo simulations
  82. Simple non-empirical calculations of the zero field splitting in transition metal systems
  83. Simple nonempirical calculations of the zero-field splitting in transition metal systems: I. The Ni(II)-Water complexes
  84. AB Initio Calculations of Zero-Field Splitting in Nickel(II) Complexes: Implications for Electron and Nuclear Spin Relaxation