All Stories

  1. Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge
  2. Self-consistent theory of lower bounds for eigenvalues
  3. Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates
  4. Multi-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complex
  5. Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation
  6. Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction
  7. Structure and stability of hydrogenated carbon atom vacancies in graphene
  8. Inherently Chiral Macrocyclic Oligothiophenes: Easily Accessible Electrosensitive Cavities with Outstanding Enantioselection Performances
  9. Structural and Optical Properties of Inherently Chiral Polythiophenes: A Combined CD-Electrochemistry, Circularly Polarized Luminescence, and TD-DFT Investigation
  10. Adiabatic Potential Energy Surfaces for the Low-Energy Collisional Dynamics of C+(2P) Ions with H2 Molecules
  11. Electron waveguides in graphene
  12. Spin coupling around a carbon atom vacancy in graphene
  13. Insights into H 2 formation in space from ab initio molecular dynamics
  14. Hydrogen Recombination on Graphitic Surfaces
  15. Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation
  16. Compact MCTDH Wave Functions for High-Dimensional System-Bath Quantum Dynamics
  17. Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction
  18. Reduced and Exact Quantum Dynamics of the Vibrational Relaxation of a Molecular System Interacting with a Finite-Dimensional Bath
  19. The Effect of Atomic-Scale Defects on Graphene Electronic Structure
  20. A New Wide Band Gap Form of Hydrogenated Graphene
  21. Conical Intersections Coupled to an Environment
  22. A few simple rules governing hydrogenation of graphene dots
  23. Hierarchical Effective-Mode Approach for Extended Molecular Systems
  24. Unraveling a Brownian particle’s memory with effective mode chains
  25. Coherent Excitation Transfer Driven by Torsional Dynamics: a Model Hamiltonian for PPV Type Systems
  26. The Effect of Atomic-Scale Defects and Dopants on Graphene Electronic Structure
  27. Benchmark calculations for dissipative dynamics of a system coupled to an anharmonic bath with the multiconfiguration time-dependent Hartree method
  28. Band Engineering in Graphene with Superlattices of Substitutional Defects
  29. Generalized CC-TDSCF and LCSA: The system-energy representation
  30. Communication: Universal Markovian reduction of Brownian particle dynamics
  31. Surface models and reaction barrier in Eley–Rideal formation of H2 on graphitic surfaces
  32. Effective spectral densities for system-environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine
  33. Symmetry-induced band-gap opening in graphene superlattices
  34. Quantum Dynamics of the Eley−Rideal Hydrogen Formation Reaction on Graphite at Typical Interstellar Cloud Conditions
  35. Understanding adsorption of hydrogen atoms on graphene
  36. Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH2+ system
  37. Physisorption and Diffusion of Hydrogen Atoms on Graphite from Correlated Calculations on the H−Coronene Model System
  38. Chemistry at surfaces: from ab initio structures to quantum dynamics
  39. A local coherent-state approximation to system-bath quantum dynamics
  40. Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case
  41. Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. II. H-physisorbed case
  42. Quantum Effects in an Exoergic, Barrierless Reaction at High Collision Energies
  43. Testing wave packet dynamics in computing radiative association cross sections
  44. Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH4 system: A theoretical investigation
  45. Accurate potential energy surfaces for the study of lithium–hydrogen ionic reactions
  46. A modified Variable-Phase algorithm for multichannel scattering with long-range potentials
  47. Three-dimensional reactive surfaces for the LiH2+ system: an analysis of accurate ab initio results
  48. Photoexcitation of LiH2+ from selected initial states: A time-dependent model
  49. Recent developments of the SCVB method
  50. Reactive Behavior of the [LiH2]+ System I. Evaluation of the Lower-lying Electronic Potentials for the Collinear Geometries
  51. Reactive Behavior of the [LiH2]+ System II. Collision-Induced Dissociation and Collinear Reaction Dynamics of LiH++H from Quantum Time Dependent Calculations
  52. Computed orientational anisotropy and vibrational couplings for the LiH + H interaction potential
  53. Possible reaction paths in the LiH+2 chemistry: a computational analysis of the interaction forces
  54. A multireference valence bond approach to electronic excited states
  55. Testing van der Waals interactions with quantum dynamics: Repulsive anisotropy and well depth in the LiH+He system
  56. Spatial Energetics of Protonated LiH: Lower-Lying Potential Energy Surfaces from Valence Bond Calculations
  57. Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: Study of the van der Waals complex He–CH4