All Stories

  1. A personal perspective of the present status and future challenges facing thermal reaction rate theory
  2. Multidimensional uniform semiclassical instanton thermal rate theory
  3. ℏ2 expansion of the transmission probability through a barrier
  4. Coherent state representation of thermal correlation functions with applications to rate theory
  5. Self-consistent theory of lower bounds for eigenvalues
  6. Activated quantum diffusion in a periodic potential above the crossover temperature
  7. Instantaneous Tunneling Flight Time for Wavepacket Transmission through Asymmetric Barriers
  8. Quantum coherence in the reflection of above barrier wavepackets
  9. Tunneling Flight Time, Chemistry, and Special Relativity
  10. Scattering of He Atoms from a Microstructured Grating: Quantum Reflection Probabilities and Diffraction Patterns
  11. Quantum Tunneling: The Longer the Path, the Less Time it Takes
  12. Semiclassical initial value representation for the quantum propagator in the Heisenberg interaction representation
  13. Erratum: “Quantum dynamical simulation of the scattering of Ar from a frozen LiF(100) surface based on a first principles interaction potential” [J. Chem. Phys. 143, 014705 (2015)]
  14. A study of Kramers’ turnover theory in the presence of exponential memory friction
  15. Second order classical perturbation theory for the sticking probability of heavy atoms scattered on surfaces
  16. Quantum dynamical simulation of the scattering of Ar from a frozen LiF(100) surface based on a first principles interaction potential
  17. Semiclassical multi-phonon theory for atom-surface scattering: Application to the Cu(111) system
  18. Energy relaxation of a dissipative quantum oscillator
  19. Spin effects and the Pauli principle in semiclassical electron dynamics
  20. Second order classical perturbation theory for atom surface scattering: Analysis of asymmetry in the angular distribution
  21. Quantum Markovian master equation for scattering from surfaces
  22. On-the-fly semiclassical study of internal conversion rates of formaldehyde
  23. On the fly first principles study of the classical scattering of an Ar atom from the LiF(100) surface
  24. Communication: Optical cooling of trans-stilbene
  25. Improvements to Kramers turnover theory
  26. Communication: Semiclassical perturbation theory for the quantum diffractive scattering of atoms on thermal surfaces
  27. Quantum Variational Transition State Theory for Hydrogen Tunneling in Enzyme Catalysis
  28. Classical theory of atom–surface scattering: The rainbow effect
  29. Semiclassical perturbation theory for diffraction in heavy atom surface scattering
  30. Coherent control time-dependent methods for determining eigenvalues of Hermitian matrices with applications to electronic structure computations
  31. First-order corrections to semiclassical Gaussian partition functions for clusters of atoms
  32. Continuum limit frozen Gaussian approximation for the reduced thermal density matrix of dissipative systems
  33. Temperature dependence in atom–surface scattering
  34. Classical Stochastic Theory for the Sticking Probability of Atoms Scattered on Surfaces
  35. Semiclassical initial value representation study of internal conversion rates
  36. Renormalization of the frozen Gaussian approximation to the quantum propagator
  37. Imaginary time Gaussian dynamics of the Ar3 cluster
  38. Quantum and classical study of surface characterization by three-dimensional helium atom scattering
  39. Communication: Heavy atom quantum diffraction by scattering from surfaces
  40. Three dimensional classical theory of rainbow scattering of atoms from surfaces
  41. Determination of the Quantum Contribution to the Activated Motion of Hydrogen on a Metal Surface: H/Pt(111)
  42. Classical theory of rotational rainbow scattering from uncorrugated surfaces
  43. Comparison between different Gaussian series representations of the imaginary time propagator
  44. Friction-Induced Energy-Loss Rainbows in Atom Surface Scattering
  45. Erratum: “Classical theory for the in-plane scattering of atoms from corrugated surfaces: Application to the Ar–Ag(111) system” [J. Chem. Phys. 130, 194710 (2009)]
  46. Erratum: Rainbow scattering of argon from2H−W(100)[Phys. Rev. B80, 115404 (2009)]
  47. Erratum: Classical theory for asymmetric in-plane atom surface scattering [Phys. Rev. B80, 165420 (2009)]
  48. Generalized Liouville time-dependent perturbation theory
  49. Rainbow scattering of argon from2H-W(100)
  50. Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests
  51. Semiclassical initial-value-representation study of helium scattering from Cu(110)
  52. Classical theory for the in-plane scattering of atoms from corrugated surfaces: Application to the Ar–Ag(111) system
  53. Semiclassical on-the-fly computation of the S0→S1 absorption spectrum of formaldehyde
  54. Observations on Rate Theory for Rugged Energy Landscapes
  55. Semiclassical initial value series representation in the continuum limit: Application to vibrational relaxation
  56. Classical Wigner theory of gas surface scattering
  57. Ab initiospectroscopy and photoinduced cooling of thetrans-stilbene molecule
  58. Effects of initial correlations on the dynamics of dissipative systems
  59. Momentum and Velocity Autocorrelation Functions of a Diatomic Molecule Are Not Necessarily Proportional to Each Other†
  60. Continuum limit semiclassical initial value representation for dissipative systems
  61. New coherent state representation for the imaginary time propagator with applications to forward-backward semiclassical initial value representations of correlation functions
  62. Semiclassical initial value series solution of the spin boson problem
  63. Dissipation can enhance quantum effects
  64. Frozen Gaussian Wavepacket Study of the Ground State of the He Atom
  65. Forward-backward semiclassical initial value series representation of quantum correlation functions
  66. A new time evolving Gaussian series representation of the imaginary time propagator
  67. Hamiltonian theory of stochastic acceleration
  68. Real-time dynamics in complex quantum systems
  69. Theory of coherent thermal photoinduced electron transfer reactions in polyatomic molecules
  70. The dynamics of activated surface diffusion
  71. Reaction rate theory: What it was, where is it today, and where is it going?
  72. Hybrid Prefactor Semiclassical Initial Value Series Representation of the Quantum Propagator
  73. Variational Iterative Time Dependent Method for Eigenvalues and Eigenfunctions of the Hamiltonian
  74. Continuum limit theory of absorption in the presence of dissipation
  75. Harmonic Theory of Thermal Two-Photon Absorption in Benzene
  76. Thawed semiclassical IVR propagators
  77. Coherent Classical-Path Description of Deep Tunneling
  78. Photoinduced Cooling of Polyatomic Molecules in an Electronically Excited State in the Presence of Dushinskii Rotations†
  79. A prefactor free semiclassical initial value series representation of the propagator
  80. Hamiltonian theory for vibrational line shapes of atoms adsorbed on surfaces
  81. Low temperature extension of the generalized Zusman phase space equations for electron transfer
  82. Theory of electron transfer in the presence of dissipation
  83. Optimization of the semiclassical initial value representation of the exact quantum-mechanical real time propagator
  84. Quantum and classical aspects of activated surface diffusion
  85. Systematic Improvement of Initial Value Representations of the Semiclassical Propagator†
  86. Kramers’ turnover theory for diffusion of Na atoms on a Cu(001) surface measured by He scattering
  87. Numerical solution methods for quantum stochastic processes
  88. Quantum dynamics for dissipative systems: A numerical study of the Wigner–Fokker–Planck equation
  89. Reducing Gaussian noise using distributed approximating functionals
  90. A study of the semiclassical initial value representation at short times
  91. Theory of fluorescence decay of naphthalene: Was photoinduced cooling observed experimentally?
  92. Mixed quantum classical rate theory for dissipative systems
  93. Theory of Cooling of Room Temperature Benzene upon Photo-Excitation to the S1State
  94. A note on quantum thermodynamic rate theories
  95. Control of thermal photoinduced electron transfer reactions in the activated and activationless regimes
  96. Theory and Control of Thermal Photoinduced Electron Transfer Reactions in Polyatomic Molecules†
  97. A mixed quantum classical rate theory for the collinear H+H2 reaction
  98. Quantum transition state theory for dissipative systems
  99. Comment on “Photoisomerization oftrans-Stilbene in Moderately Compressed Gases:  Pressure Dependent Effective Barriers” (J. Phys. Chem. A1999,103, 10528−10539)
  100. Dual propagation inversion of truncated signals
  101. Kramers turnover theory for bridges
  102. Controlling activated surface diffusion by external fields
  103. A test of quantum transition state theory for a system with two degrees of freedom
  104. Giant enhancement of diffusion and particle selection in rocked periodic potentials
  105. Multidimensional generalization of the Pollak–Grabert–Hänggi turnover theory for activated rate processes
  106. Microscopic and macroscopic estimates of friction: application to surface diffusion of copper
  107. Stable periodic orbits of the highly excited nonrotating H3+ molecular ion
  108. Transition-state recrossing dynamics in activated rate processes
  109. Relationship between variational transition state theory and the Rayleigh quotient method for activated rate processes
  110. Semiclassical theory of activated diffusion
  111. Yang-Mills classical mechanics revisited
  112. Activated rate processes: a multidimensional Kramers turnover theory
  113. Optimized planar dividing surfaces for asymmetric activated-rate processes
  114. Theory of correlated hops in surface diffusion
  115. A theory for the thermally activated rate constant in systems with spatially dependent friction
  116. Quantum variational transition state theory revisited
  117. Activated rate processes: Finite-barrier expansion for the rate in the spatial-diffusion limit
  118. Numerical test of finite-barrier corrections for the hopping rate in a periodic potential
  119. A numerical method for locating stable periodic orbits in chaotic systems
  120. Microcanonical variational transition-state theory for reaction rates in dissipative systems
  121. Variational transition-state theory for reaction rates in dissipative systems
  122. Quantum Kramers model: Solution of the turnover problem
  123. Numerical study of tunneling in a dissipative system
  124. Dissipative effects on highly excited quantum states of a model two-degree-of-freedom system
  125. Spectral analysis of conservative dynamical systems
  126. Sudden theory for tunneling in dissipative systems
  127. Semiclassical theory of hyperspherical vibrational resonances in ABA molecules
  128. Classical mechanical analysis of the experimental high-energy spectrum of the sodium trimer molecule
  129. Quantum mechanics of a classically chaotic system: Observations on scars, periodic orbits, and vibrational adiabaticity
  130. Local-mode dynamics of linear symmetric molecules in condensed phases
  131. Photodissociation dynamics of the D2H+ molecular ion
  132. Quasiclassical trajectory method for tunneling rates in the unimolecular decomposition of H3+
  133. Order out of chaos in the H3+ molecule
  134. Periodic orbit analysis of bend level structure of resonances in 3D H + H2 reactive scattering
  135. Transition state theory for quantum decay rates in dissipative systems: the high-temperature limit
  136. Transition-state theory for tunneling in dissipative media
  137. IR laser-induced resonance enhancement of reactivity of bimolecular collisions
  138. A model study of symmetric light atom transfer reactions
  139. Ab initio sudden transition state theory for the F + H2 and F + D2 reactions
  140. Thermal rate constants for the D + HH (n = 1) reaction: comparison of rotationally averaged quantal sudden theory and experimental rates
  141. A model for vibrational and translational energy accommodation of no molecules during scattering from a Pt(111) crystal surface
  142. Equivalence of vibrational sudden and vibrational adiabatic classical transition state theory
  143. Adiabatic—sudden transition in chemical reactions: Study of a model for H + H2 (ν =1)
  144. New Physical Interpretation for Time in Scattering Theory
  145. On spectroscopic properties and isotope effects of vibrationally stabilized molecules
  146. Vibrational bonding in light-heavy-light atom systems
  147. DO vibrationally adiabatic molecules exist in three dimensions
  148. A new possibility of chemical bonding: vibrational stabilization of IHI
  149. Density and flux analysis for the collinear H + H2, reaction
  150. An adiabatic analysis of quasiperiodic trajectories embedded in the continuum
  151. Low-temperature behaviour of water in nafion membranes
  152. Periodic orbits, adiabaticity and stability
  153. A classical mechanical study of the LiFH system
  154. A simple classical prediction of quantal resonances in collinear reactive scattering
  155. Isotope effects in the hydrogen exchange reaction
  156. Rotational surprisal plots for H + H2, a simple theory
  157. Vibrational energy consumption in endoergic atom diatom reactions
  158. Surprisal analysis of products' translational energy distribution in molecular collisions
  159. The different roles of reagent vibrational excitation for endothermic and exothermic reactions
  160. Translational energy disposal in molecular collisions: The transfer of momentum constraint
  161. Bounds for transition probabilities in collision theory