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An Atlas of Fullerenes
Introduction. 1: Fullerene cages. 2: Electronic structure. 3: Steric strain. 4: Symmetry and spectroscopy. 5: Fullerene isomerisation. 6: Carbon gain and loss. Appendix: The spiral computer program.… Expand
An improved log derivative method for inelastic scattering
- D. Manolopoulos
- 1 December 1986
A new method for solving the close coupled equations of inelastic scattering is presented. The method is based on Johnson’s log derivative algorithm, and uses the same quadrature for the solution of… Expand
A stable linear reference potential algorithm for solution of the quantum close‐coupled equations in molecular scattering theory
We show how the linear reference potential method for solution of the close‐coupled equations, which arise in inelastic scattering theory, can be reformulated in terms of an ‘‘imbedding‐type’’… Expand
Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.
We propose an approximate method for calculating Kubo-transformed real-time correlation functions involving position-dependent operators, based on path integral (Parrinello-Rahman) molecular… Expand
ABC: a quantum reactive scattering program
Abstract This article describes a quantum mechanical reactive scattering program for atom–diatom chemical reactions that we have written during the past several years. The program uses a… Expand
Competing quantum effects in the dynamics of a flexible water model.
- Scott Habershon, Thomas E Markland, D. Manolopoulos
- Chemistry, Medicine
- The Journal of chemical physics
- 8 July 2009
Numerous studies have identified large quantum mechanical effects in the dynamics of liquid water. In this paper, we suggest that these effects may have been overestimated due to the use of rigid… Expand
A refined ring polymer molecular dynamics theory of chemical reaction rates.
We further develop the ring polymer molecular dynamics (RPMD) method for calculating chemical reaction rates [I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 084106 (2005)]. We begin by… Expand
Symplectic integrators tailored to the time‐dependent Schrödinger equation
We discuss and illustrate how symplectic integrators can be tailored to solve the time‐dependent Schrodinger equation, yielding a large new family of wave packet propagation methods. These methods… Expand
Johnson's Log Derivative Algorithm Rederived
Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space.
- Scott Habershon, D. Manolopoulos, Thomas E Markland, T. Miller
- Physics, Medicine
- Annual review of physical chemistry
- 5 April 2013
This article reviews the ring-polymer molecular dynamics model for condensed-phase quantum dynamics. This model, which involves classical evolution in an extended ring-polymer phase space, provides a… Expand