A second recent development has been the application 46 of the initial value representation 47 to semiclassically calculate A3.8.13 (and/or the equivalent time integral of the flux-flux correlation fiinction). While this approach has to date only been applied to problems with simplified hannonic baths, it shows considerable promise for applications to realistic systems, particularly those in which the real solvent bath may be adequately treated by a fiirther classical or quasiclassical approximation. [Pg.893]

In a more recent development a new wireline tool has been developed that actually drills a plug out of the borehole wall. With sidewall coring (Fig. 5.36) some the main disadvantages of the SWS tool are mitigated, in particular the crushing of the sample. Up to 20 samples can be individually cut and are stored in a container inside the tool. [Pg.130]

In Sec. 3, some recent developments of structure conserving integrators will be reviewed. Such symplectic or symmetric integrators are build to preserve certain geometric properties of the exact QCMD solution like energy [Pg.396]

The pre-processing concepts have been a more recent development of substructure searching systems. These approaches have become popular since the mid-1980s, when the cost of the storage devices (hard disks and CD-ROMs) decreased. [Pg.298]

Armstrong F A and Wilson G S 2000 Recent developments in faradaic bioelectrochemistry Electrochim. Acta 45 2623 [Pg.1950]

Edelmann F T 1995 Filled buckyballs—recent developments from the endohedral metallofullerenes of lanthanides Angew. Chem. Int. Edn. Engl. 34 981-5 [Pg.2436]

Taglauer E, Beckschulte M, Margraf R and Mehl D 1988 Recent developments in the applications of ion scattering spectroscopy Nucl. Instrum. Methods B 35 404-9 [Pg.1825]

Bartlett R J 1995 Coupled-cluster theory an overview of recent developments Modem Eiectronic Structure Theory vo 2, ed D R Yarkony (Singapore World Scientific) pp 1047-131 [Pg.2198]

The range of NDT and TD means to provide the technogenic safety is so wide (more than thousand types) that as an example we refer to only some of them recently developed in Moscow Scientific-Industrial Association Spectrum . [Pg.911]

Elber, 1996] Elber, R. Reaction path studies of biological molecules. In Recent developments in theoretical studies of proteins (Advanced series in physical chemistry, Vol. 7). R. Elber, editor. World Scientific, Singapore, 1996. [Pg.62]

Ozone has long been used on a small scale for water purification since it destroys viruses, and recent developments suggest that this use will increase in importance. [Pg.264]

With the danger of severe oversimplification, which unavoidably leads to improper underevaluation of important recent developments, I shall try to indicate where traditional, classical MD has brought us today, or will bring us tomorrow. This concerns the techniques rather than the applications, which cannot be reviewed in the present context. The main aspects to consider concern algorithms and force fields. [Pg.5]

Chemometrics. Statistics and Computer Application in Analytical Chemistry. New York, Wiley-VCH. yer D C and P D J Grootenhuis 1999. Recent Developments in Molecular Diversity nputational Approaches to Combinatorial Chemistry. Annual Reports in Medicinal Chemistry 187-296, [Pg.736]

This is a fairly accurate and convenient method for measuring the surface tension of a liquid-vapor or liquid-liquid interface. The procedure, in its simpli-est form, is to form drops of the liquid at the end of a tube, allowing them to fall into a container until enough have been collected to accurately determine the weight per drop. Recently developed computer-controlled devices track individual drop volumes to = 0.1 p [32]. [Pg.19]

Frisch M J, G W Trucks and J R Cheeseman 1996. Systematic Model Chemistries Based on Density Functional Theory Comparison with Traditional Models and with Experiment. Theoretical and Computational Chemistry (Recent Developments and Applications of Modem Density Functional Theory) 4 679-707. [Pg.181]

Hence, as the second class of techniques, we discuss adaptive methods for accurate short-term integration (Sec. 4). For this class, it is the major requirement that the discretization allows for the stepsize to adapt to the classical motion and the coupling between the classical and the quantum mechanical subsystem. This means, that we are interested in discretization schemes which avoid stepsize restrictions due to the fast oscillations in the quantum part. We can meet this requirement by applying techniques recently developed for evaluating matrix exponentials iteratively [12]. This approach yields an adaptive Verlet-based exponential integrator for QCMD. [Pg.397]

Much of chemistry is concerned with the short-range wave-mechanical force responsible for the chemical bond. Our emphasis here is on the less chemically specific attractions, often called van der Waals forces, that cause condensation of a vapor to a liquid. An important component of such forces is the dispersion force, another wave-mechanical force acting between both polar and nonpolar materials. Recent developments in this area include the ability to measure [Pg.225]

From a mathematical point of view, conformations are special subsets of phase space a) invariant sets of MD systems, which correspond to infinite durations of stay (or relaxation times) and contain all subsets associated with different conformations, b) almost invariant sets, which correspond to finite relaxation times and consist of conformational subsets. In order to characterize the dynamics of a system, these subsets are the interesting objects. As already mentioned above, invariant measures are fixed points of the Frobenius-Perron operator or, equivalently, eigenmodes of the Frobenius-Perron operator associated with eigenvalue exactly 1. In view of this property, almost invariant sets will be understood to be connected with eigenmodes associated with (real) eigenvalues close (but not equal) to 1 - an idea recently developed in [6]. [Pg.104]

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