Molecular-dynamic calculations for

The summation of pair-wise potentials is a good approximation for molecular dynamics calculations for simple classical many-body problems [27], It has been widely used to simulate hyperthennal energy (>1 eV) atom-surface scattering ... 

Woodcock L V 1971. Isothermal Molecular Dynamics Calculations for Liquid Salts. Chemical Phi, Letters 10 257-261. 

We have to be concerned with two separate problems First, we face the problem of the dynamics of a many-body mechanical system such as an enzyme. It may well be impossible, probably undesirable as well, to think of a molecular dynamics calculation for such a complicated system. A separate problem is the one of a statistical (thermodynamic) analysis of a membrane that has to do with the number of molecules involved, and the magnitude of the fluctuations expected. 

Woodcock LV, Isothermal molecular dynamics calculations for liquid salts, Chem Phys Lett, 10, 257-261 (1971)... 

This chapter highlighted the use of replica exchange molecular dynamics calculations for the investigation of the performance of the PM3, PDDG/PM3 and PM3PC Hamiltonians as applied for the conformational equilibrium of alanine dipeptide in the gas phase and water solution, a convenient model system for the study of biological molecules. 

The combination of molecular mechanics like methods and multidimensional NMR has formed the basis for numerous studies of peptides, proteins and DNA fragments. Paramagnetic shifts in metalloproteins have also been used to obtain structural information that is used as constraints in molecular mechanics and molecular dynamics calculations. For a number of reasons there are relatively few reported applications of combined NMR-molecular modeling studies involving metal complexes (see Section 10.4). 

Further improvement of molecular dynamics calculations for higher impact energies... 

The Effects of Pressure on Structural and Dynamical Properties of Associated Liquids Molecular Dynamics Calculations for the Extended Simple Point Charge Model of Water. 

K. Bagchi, S. Balasubramanian, and M. L. Klein,/. Chem. Phys., 107, 8561 (1997). The Effects of Pressure on Structural and Dynamical Properties of Associated Liquids Molecular Dynamics Calculations for the Extended Simple Point Charge Model of Water. 

Hexadecanethiol monolayers also self-assemble on mercury surfaces and provide an extremely low defect density . Alkanethiols can likewise be assembled on GaAs (100) surfaces and can act as a useful semiconductor. Alkaneni-triles bind side-on (= x ) to gold and copper surfaces. The infrared signal in the range of 2000-2500 cm Ms replaced by a 1570-1630 cm band which is close to x -coordinated nitrile on platinum. Molecular dynamics calculations for —SH and —SCF13 on gold produced two chemisorption modes very close in energy . 

Weyrich KH, Siems R (1984) Molecular dynamics calculations for systems with a localized soft-mode. Ferroelectrics 55 333-336... 

An effective way of estimating A G and A Gg is to carry out molecular dynamics calculations for the system being studied. In this way, cumbersome quantum-mechanical calculations involving the reacting system in the solvent are avoided. From a qualitative point of view, an atom exchange reaction involving neutral reactants in a non-polar solvent is expected to be faster in the solvent than in the gas phase. This is due to the fact that two neutral species form one species in the transition state. Very few experimental studies have been carried out one example of a reaction which has been studied is... 

Molecular dynamic calculations, for molten Nemst-Planck... 

Model separation values by molecular dynamics calculations for pure and mixed light gases interacting with differing zeolite type membranes (ie., comparing ZSM-5 to ZSM-22). 

The temperatureHlepeodence data give effective lattice temperatures of = 166 K and = 85 K, showing how markedly molecular solids differ from simple lattice theories. The four vibrational frequencies of Snl4 arc known from I.R./Raman data to be 47, 63,149, and 216 cm, the tin participating only in the 216 cm mode. Thus in the temperature range used for the measurements ( 80-200 K) the iodine 47 cm (68 K) vibration is almost fully excited whereas the tin 216 cm" (311 K) mode is not. This accounts for the lower lattice temperature of iodine. More detailed molecular-dynamical calculations for SnU have introduced the intermolecular translational and rotational vibrations [100]. 

Adachi et al. [2005ADA/KUR] have made a molecular dynamics calculation for thorium mononitride in the temperature range from 300 to 2800 K to evaluate the thermophysical properties including heat capacity (). An electronic contribution, based on the very low temperature results of de Novion and Costa [1970NOV/COS] was added to calculate C°. However, as noted in Appendix A, these calculated values are ca. 10 J-K -mor smaller than the experimental values of [19730N0/KAN] discussed above, and have been discounted. 

Pseudohexagonal Rotator Phase of n-Alkanes Molecular-Dynamics Calculation for Tri-... 

ZUREK and SCHIEVE have carried out molecular-dynamics calculations for 3- and 2-dimensional systems with a square-well hard-core gas. Their results for a 2-di-mensional system, which agree well with 3-dimensional calculations, are more extensive and will be discussed here. Several interesting conclusions emerge from their molecular-dynamics study. 

The first theoretical work providing information on the Debye temperature (Go) of intermetallic clathrates dates back to the year 1999 [33]. Molecular dynamics calculations for the carbon-framework of type-I and type-II clathrates used a Lennard-Jones potential (later on also for Si-based clathrates [34]). 0d for Ci36 [35] and for Siiae [34] were estimated from the calculated elastic constant Cn applying the empirical relation Qd = —11.3964 + 0.3475 x C — 1.6150 x 10 X Cj 1. Moriguchi et al. [36] used an empirical bond-order potential developed by Tersofif for the calculation of several thermodynamic properties, including the heat capacity, for the type-I and type-II Si networks. From the heat capacity data in the temperature range from 0 to 150 K 6d was extracted applying the Debye-model. The heat capacity, Cy, was calculated by the density functional theory (DFT),... 

The three formulas (29), (35), and (42) can all be used to determine the molecular dynamics pressure. The resulting values from a molecular dynamics calculation for 12 hard disks at a reduced volume r = 2 are shown in Table 1 along with the value reported by Hoover and Alder from (29) and the value... 

In the paper of Li, Mdlam and SchlegeP ab initio molecular dynamics calculations for the photodissociation of formaldehyde. 

IV. MOLECULAR-DYNAMIC CALCULATIONS FOR METALLIC SODIUM Pseudopotential Theory... 

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