We will discuss some recent advances in quantum dynamicstudies of several complex-forming reactions, such as H + O2 †’ OH + O and O + H2 †’ OH + H. Calculated differential andintegral cross sections shed much light on mechanisms of thesereactions. We will address important dynamic issues such asnon-adiabatic transitions and statistical nature of...
Creator:
Guo, Hua (University of New Mexico)
Created:
2009-01-13
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
In this presentation we discuss a full (15D) quantum simulation of theinfrared absorption spectrum and dynamics of the protonated water dimer(H5O2+) by the multiconfiguration time-dependent Hartree (MCTDH) method.The main features of the IR spectrum are explained an assigned, inparticular a complicated doublet structure at about 1000 cm-1 relate...
The efficient determination of reliable rare event statistics is one of the grand challenges in molecular dynamics. For example, direct accurate computation of folding rates requires very long simulations, in many cases infeasibly long ones. The question of how the exploration of such transition statistics can be sped up has attracted much atten...
Creator:
Schütte, Christof (Freie Universität Berlin)
Created:
2009-01-13
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Conformation dynamics aims at an identification of dynamically metastable subsets of the position space of molecular systems.A time-discretized molecular simulation of such a system leads to a Markov operator. A space discretization of this operator leads to a stochastic transition matrix. In the talk, a cluster algorithm is presented which iden...
Creator:
Weber, Marcus (Konrad-Zuse-Zentrum für Informationstechnik (ZIB))
Created:
2009-01-13
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Vibrationally excited adsorbates at surfaces have been suggested to beuseful precursors in a number of applications, ranging from spectroscopyover quantum computing, to vibrationally mediated, bond-selectivechemistry. To selectively excite adsorbate vibrations, tailored infrared laserpulses can be used, which are, however, perturbed by ultrafast...
Creator:
Saalfrank, Peter (Universität Potsdam)
Created:
2009-01-13
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.
Free energy (or potential of mean force) calculations are a central issue in biophysics. Molecular dynamics (MD) simulations provide a tool for performing such calculations on a computer in a way which is potentially both precise and inexpensive. Since a free energy associated with some collective variables is proportional to the logarithm of th...
Creator:
Vanden-Eijnden, Eric (New York University)
Created:
2009-01-13
Contributed By:
University of Minnesota, Institute for Mathematics and its Applications.