All Stories

  1. Modified vibrational perturbation theory as applied to the collinear H + H2 and D + H2 reactions
  2. A note on vibrational perturbation theory for tunneling splitting in a symmetric double well potential
  3. ℏ 4 quantum corrections to semiclassical transmission probabilities
  4. A personal perspective of the present status and future challenges facing thermal reaction rate theory
  5. ℏ2 Corrections to Semiclassical Transmission Coefficients
  6. Erratum: Thermal rate of transmission through a barrier: Exact expansion of up to and including terms of order ℏ4 [Phys. Rev. A...
  7. Instanton-based Kramers turnover theory
  8. Multidimensional uniform semiclassical instanton thermal rate theory
  9. Uniform Semiclassical Instanton Rate Theory
  10. Comment on “Subluminality of relativistic quantum tunneling”
  11. Thermal rate of transmission through a barrier: Exact expansion of up to and including terms of order ℏ4
  12. Lower bounds on par with upper bounds for few-electron atomic energies
  13. Reply to the ‘Comment on “Perturbation theory of scattering for grazing-incidence fast-atom diffraction”’ by G. A. Bocan, H. Breiss, S. Szilasi, A. Momeni, E. M. S. Casagrande, E. A. Sánchez, M. S. Gravielle and H. Khemliche, Phy...
  14. Nonadiabatic Couplings Can Speed Up Quantum Tunneling Transition Path Times
  15. The Effect of Time Resolution on Apparent Transition Path Times Observed in Single-Molecule Studies of Biomolecules
  16. ℏ2 expansion of the transmission probability through a barrier
  17. Transition Path Flight Times and Nonadiabatic Electronic Transitions
  18. Coherent state representation of thermal correlation functions with applications to rate theory
  19. Microscopic origin of diffusive dynamics in the context of transition path time distributions for protein folding and unfolding
  20. Perturbation theory of scattering for grazing-incidence fast-atom diffraction
  21. Lower Bounds for Nonrelativistic Atomic Energies
  22. Comparison of a direct measure of barrier crossing times with indirect measures such as the Larmor time
  23. Determination of the mean tunneling flight time in the Büttiker-Landauer oscillating-barrier model as the reflected phase time
  24. Lower Bounds for Coulombic Systems
  25. Determination of the tunneling flight time as the reflected phase time
  26. What can we learn from transition path time distributions for protein folding and unfolding?
  27. Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge
  28. Self-consistent theory of lower bounds for eigenvalues
  29. Comment on “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”
  30. Quantum threshold reflection of He-atom beams from rough surfaces
  31. Upper and lower bounds for tunneling splittings in a symmetric double-well potential
  32. Activated quantum diffusion in a periodic potential above the crossover temperature
  33. A Tight Lower Bound to the Ground-State Energy
  34. An Improved Lower Bound to the Ground-State Energy
  35. Oscillations in the mean transition time of a particle scattered on a double slit potential
  36. Determination of weak values of quantum operators using only strong measurements
  37. Stochastic Transition State Theory
  38. Computation of the S1 ← S0 Vibronic Absorption Spectrum of Formaldehyde by Variational Gaussian Wavepacket and Semiclassical IVR Methods
  39. Instantaneous Tunneling Flight Time for Wavepacket Transmission through Asymmetric Barriers
  40. Quantum coherence in the reflection of above barrier wavepackets
  41. Correction: Transition path time distribution and the transition path free energy barrier
  42. Tunneling Flight Time, Chemistry, and Special Relativity
  43. Scattering of He Atoms from a Microstructured Grating: Quantum Reflection Probabilities and Diffraction Patterns
  44. Quantum Tunneling: The Longer the Path, the Less Time it Takes
  45. Semiclassical initial value representation for the quantum propagator in the Heisenberg interaction representation
  46. 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)]
  47. A study of Kramers’ turnover theory in the presence of exponential memory friction
  48. Second order classical perturbation theory for the sticking probability of heavy atoms scattered on surfaces
  49. Quantum dynamical simulation of the scattering of Ar from a frozen LiF(100) surface based on a first principles interaction potential
  50. Semiclassical multi-phonon theory for atom-surface scattering: Application to the Cu(111) system
  51. Energy relaxation of a dissipative quantum oscillator
  52. Spin effects and the Pauli principle in semiclassical electron dynamics
  53. Second order classical perturbation theory for atom surface scattering: Analysis of asymmetry in the angular distribution
  54. Quantum Markovian master equation for scattering from surfaces
  55. On-the-fly semiclassical study of internal conversion rates of formaldehyde
  56. On the fly first principles study of the classical scattering of an Ar atom from the LiF(100) surface
  57. Communication: Optical cooling of trans-stilbene
  58. Improvements to Kramers turnover theory
  59. Communication: Semiclassical perturbation theory for the quantum diffractive scattering of atoms on thermal surfaces
  60. Quantum Variational Transition State Theory for Hydrogen Tunneling in Enzyme Catalysis
  61. Classical theory of atom–surface scattering: The rainbow effect
  62. Semiclassical perturbation theory for diffraction in heavy atom surface scattering
  63. Coherent control time-dependent methods for determining eigenvalues of Hermitian matrices with applications to electronic structure computations
  64. First-order corrections to semiclassical Gaussian partition functions for clusters of atoms
  65. Continuum limit frozen Gaussian approximation for the reduced thermal density matrix of dissipative systems
  66. Temperature dependence in atom–surface scattering
  67. Classical Stochastic Theory for the Sticking Probability of Atoms Scattered on Surfaces
  68. Semiclassical initial value representation study of internal conversion rates
  69. Renormalization of the frozen Gaussian approximation to the quantum propagator
  70. Imaginary time Gaussian dynamics of the Ar3 cluster
  71. Quantum and classical study of surface characterization by three-dimensional helium atom scattering
  72. Communication: Heavy atom quantum diffraction by scattering from surfaces
  73. Three dimensional classical theory of rainbow scattering of atoms from surfaces
  74. Determination of the Quantum Contribution to the Activated Motion of Hydrogen on a Metal Surface: H/Pt(111)
  75. Classical theory of rotational rainbow scattering from uncorrugated surfaces
  76. Comparison between different Gaussian series representations of the imaginary time propagator
  77. Friction-Induced Energy-Loss Rainbows in Atom Surface Scattering
  78. 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)]
  79. Erratum: Rainbow scattering of argon from2H−W(100)[Phys. Rev. B80, 115404 (2009)]
  80. Erratum: Classical theory for asymmetric in-plane atom surface scattering [Phys. Rev. B80, 165420 (2009)]
  81. Generalized Liouville time-dependent perturbation theory
  82. Rainbow scattering of argon from2H-W(100)
  83. Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests
  84. Semiclassical initial-value-representation study of helium scattering from Cu(110)
  85. Classical theory for the in-plane scattering of atoms from corrugated surfaces: Application to the Ar–Ag(111) system
  86. Semiclassical on-the-fly computation of the S0→S1 absorption spectrum of formaldehyde
  87. Observations on Rate Theory for Rugged Energy Landscapes
  88. Semiclassical initial value series representation in the continuum limit: Application to vibrational relaxation
  89. Classical Wigner theory of gas surface scattering
  90. Ab initiospectroscopy and photoinduced cooling of thetrans-stilbene molecule
  91. Effects of initial correlations on the dynamics of dissipative systems
  92. Momentum and Velocity Autocorrelation Functions of a Diatomic Molecule Are Not Necessarily Proportional to Each Other†
  93. Continuum limit semiclassical initial value representation for dissipative systems
  94. New coherent state representation for the imaginary time propagator with applications to forward-backward semiclassical initial value representations of correlation functions
  95. Semiclassical initial value series solution of the spin boson problem
  96. Dissipation can enhance quantum effects
  97. Frozen Gaussian Wavepacket Study of the Ground State of the He Atom
  98. Forward-backward semiclassical initial value series representation of quantum correlation functions
  99. A new time evolving Gaussian series representation of the imaginary time propagator
  100. Hamiltonian theory of stochastic acceleration
  101. Real-time dynamics in complex quantum systems
  102. Theory of coherent thermal photoinduced electron transfer reactions in polyatomic molecules
  103. The dynamics of activated surface diffusion
  104. Reaction rate theory: What it was, where is it today, and where is it going?
  105. Hybrid Prefactor Semiclassical Initial Value Series Representation of the Quantum Propagator
  106. Variational Iterative Time Dependent Method for Eigenvalues and Eigenfunctions of the Hamiltonian
  107. Continuum limit theory of absorption in the presence of dissipation
  108. Harmonic Theory of Thermal Two-Photon Absorption in Benzene
  109. Thawed semiclassical IVR propagators
  110. Coherent Classical-Path Description of Deep Tunneling
  111. Photoinduced Cooling of Polyatomic Molecules in an Electronically Excited State in the Presence of Dushinskii Rotations†
  112. A prefactor free semiclassical initial value series representation of the propagator
  113. Hamiltonian theory for vibrational line shapes of atoms adsorbed on surfaces
  114. Low temperature extension of the generalized Zusman phase space equations for electron transfer
  115. Theory of electron transfer in the presence of dissipation
  116. Optimization of the semiclassical initial value representation of the exact quantum-mechanical real time propagator
  117. Quantum and classical aspects of activated surface diffusion
  118. Systematic Improvement of Initial Value Representations of the Semiclassical Propagator†
  119. Kramers’ turnover theory for diffusion of Na atoms on a Cu(001) surface measured by He scattering
  120. Numerical solution methods for quantum stochastic processes
  121. Quantum dynamics for dissipative systems: A numerical study of the Wigner–Fokker–Planck equation
  122. Reducing Gaussian noise using distributed approximating functionals
  123. A study of the semiclassical initial value representation at short times
  124. Theory of fluorescence decay of naphthalene: Was photoinduced cooling observed experimentally?
  125. Mixed quantum classical rate theory for dissipative systems
  126. Theory of Cooling of Room Temperature Benzene upon Photo-Excitation to the S1State
  127. A note on quantum thermodynamic rate theories
  128. Control of thermal photoinduced electron transfer reactions in the activated and activationless regimes
  129. Theory and Control of Thermal Photoinduced Electron Transfer Reactions in Polyatomic Molecules†
  130. A mixed quantum classical rate theory for the collinear H+H2 reaction
  131. Quantum transition state theory for dissipative systems
  132. Comment on “Photoisomerization oftrans-Stilbene in Moderately Compressed Gases:  Pressure Dependent Effective Barriers” (J. Phys. Chem. A1999,103, 10528−10539)
  133. Dual propagation inversion of truncated signals
  134. Kramers turnover theory for bridges
  135. Controlling activated surface diffusion by external fields
  136. A test of quantum transition state theory for a system with two degrees of freedom
  137. Giant enhancement of diffusion and particle selection in rocked periodic potentials
  138. Multidimensional generalization of the Pollak–Grabert–Hänggi turnover theory for activated rate processes
  139. Microscopic and macroscopic estimates of friction: application to surface diffusion of copper
  140. Stable periodic orbits of the highly excited nonrotating H3+ molecular ion
  141. Transition-state recrossing dynamics in activated rate processes
  142. Relationship between variational transition state theory and the Rayleigh quotient method for activated rate processes
  143. Semiclassical theory of activated diffusion
  144. Yang-Mills classical mechanics revisited
  145. Activated rate processes: a multidimensional Kramers turnover theory
  146. Optimized planar dividing surfaces for asymmetric activated-rate processes
  147. Theory of correlated hops in surface diffusion
  148. A theory for the thermally activated rate constant in systems with spatially dependent friction
  149. Quantum variational transition state theory revisited
  150. Activated rate processes: Finite-barrier expansion for the rate in the spatial-diffusion limit
  151. Numerical test of finite-barrier corrections for the hopping rate in a periodic potential
  152. A numerical method for locating stable periodic orbits in chaotic systems
  153. Microcanonical variational transition-state theory for reaction rates in dissipative systems
  154. Variational transition-state theory for reaction rates in dissipative systems
  155. Quantum Kramers model: Solution of the turnover problem
  156. Numerical study of tunneling in a dissipative system
  157. Dissipative effects on highly excited quantum states of a model two-degree-of-freedom system
  158. Spectral analysis of conservative dynamical systems
  159. Sudden theory for tunneling in dissipative systems
  160. Semiclassical theory of hyperspherical vibrational resonances in ABA molecules
  161. Classical mechanical analysis of the experimental high-energy spectrum of the sodium trimer molecule
  162. Quantum mechanics of a classically chaotic system: Observations on scars, periodic orbits, and vibrational adiabaticity
  163. Local-mode dynamics of linear symmetric molecules in condensed phases
  164. Photodissociation dynamics of the D2H+ molecular ion
  165. Quasiclassical trajectory method for tunneling rates in the unimolecular decomposition of H3+
  166. Order out of chaos in the H3+ molecule
  167. Periodic orbit analysis of bend level structure of resonances in 3D H + H2 reactive scattering
  168. Transition state theory for quantum decay rates in dissipative systems: the high-temperature limit
  169. Transition-state theory for tunneling in dissipative media
  170. IR laser-induced resonance enhancement of reactivity of bimolecular collisions
  171. A model study of symmetric light atom transfer reactions
  172. Ab initio sudden transition state theory for the F + H2 and F + D2 reactions
  173. Thermal rate constants for the D + HH (n = 1) reaction: comparison of rotationally averaged quantal sudden theory and experimental rates
  174. A model for vibrational and translational energy accommodation of no molecules during scattering from a Pt(111) crystal surface
  175. Equivalence of vibrational sudden and vibrational adiabatic classical transition state theory
  176. Adiabatic—sudden transition in chemical reactions: Study of a model for H + H2 (ν =1)
  177. New Physical Interpretation for Time in Scattering Theory
  178. On spectroscopic properties and isotope effects of vibrationally stabilized molecules
  179. Vibrational bonding in light-heavy-light atom systems
  180. DO vibrationally adiabatic molecules exist in three dimensions
  181. A new possibility of chemical bonding: vibrational stabilization of IHI
  182. Density and flux analysis for the collinear H + H2, reaction
  183. An adiabatic analysis of quasiperiodic trajectories embedded in the continuum
  184. Low-temperature behaviour of water in nafion membranes
  185. Periodic orbits, adiabaticity and stability
  186. A classical mechanical study of the LiFH system
  187. A simple classical prediction of quantal resonances in collinear reactive scattering
  188. Isotope effects in the hydrogen exchange reaction
  189. Rotational surprisal plots for H + H2, a simple theory
  190. Vibrational energy consumption in endoergic atom diatom reactions
  191. Surprisal analysis of products' translational energy distribution in molecular collisions
  192. The different roles of reagent vibrational excitation for endothermic and exothermic reactions
  193. Translational energy disposal in molecular collisions: The transfer of momentum constraint
  194. Bounds for transition probabilities in collision theory