Molecular Simulations, Inc

Molecular Simulations, Inc. Insightll. Molecular Simulations, Inc., Waltham, MA, 1992. 

CASTEP Molecular Simulations Inc., 9685 Scranton Road, San Diego, California, USA. 

Contact information Molecular Simulations, Inc. 9685 Scranton Road San Diego, CA 92121-3752 (888) 249-2292 http //www.msi.com/viewer... 

WebLab ViewerLite (Freeware from Molecular Simulation, Inc.) A fully... 

Synthia software module, Accelrys (formerly Molecular Simulations Inc.). 

Tai-Sung Lee1 and Peter A. Kollman f Molecular Simulations, Inc., San Diego, CA 92121 Dept, of Pharmaceutical Chemistry, University of California, San Francisco, CA 94143... 

The volume occupied by the host framework was calculated by subtracting the "available volume , after removal of the guest molecules, from the volume of the unit ceU. "Available volumes were calculated with Molecular Simulations Inc. Cerius2 (v. 35) software using a probe radius of 05A and "fine grid spacing. 

Cerius2 is available from Molecular Simulations Inc., 16 New England Executive Park, Burlington, MA 01803. 

Rambusch, T. Hollmann-Gloe, K. Gloe, K. J. Prakt. Chem. 1999, 341, 202. Cerius Version 3.5 Molecular Simulations Inc., San Diego, CA. GAUSSIAN 98 Revision A.5, Gaussian Inc., Pittsburgh, PA, 1998. 

Gust, D. Mislow, K. J. Am. Chem. Soc. 1973,95,1535 Mislow, K. Acc. Chem. Res. 1976,9,26. Theoretical computations were performed with the software package CERIUS 2, v. 1.6 from Molecular Simulations Inc. 

Calculations of connectivity indexes and subsequent dielectric constant predictions were accomplished by using Molecular Simulations Inc. Synthia polymer module running under the Insight II interface on a Silicon Graphics Crimson workstation. All calculations were performed on the polymer s repeat unit, which was first energy-minimized through a molecular-mechanics-based algorithm. 

Acknowledgments The authors would like to thank Molecular Simulations Inc., for partial support. 

A series of articles were published by Ennari et al. on MD simulation of transport processes in Poly(Ethylene Oxide) and sulfonic acid-based polymer electrolyte.136,137 The work was started by the determination of the parameters for the ions missing from the PCFF forcefield made by MSI (Molecular Simulations Inc.), to create a new forcefield, NJPCFF. In the models, the proton is represented as a hard ball with a positive charge. Zhou et al. used the similar approach to model Nation.138 The repeating unit of Nafion (Fig. 17) was optimized using ab initio VAMP scheme. The protons were modeled with hydronium ions. Three unit cell or molecular models were used for the MD simulation. The unit cell contains 5000 atoms 20 pendent side chains, and branched Nafion backbone created with the repeating unit. Their water uptakes or water contents were 3, 13, or 22 IEO/SO3, which correspond to the room temperature water uptakes at 50% relative humidity (RH), at 100% RH, and in liquid water respectively.18 The temperature was initially set at a value between 298.15 and 423.15 K under NVE ensemble with constant particle number, constant volume (1 bar), and constant energy. 

Cerius2, Molecular Simulation Software Molecular Simulation Inc. 

INDO/S Kotzian M, RoschN, Zemer MC (1992) Theor Chim Acta 81 201 (b) ZINDO/S is a version of INDO/S with some modifications, plus the ability to handle transition metals. The Z comes from the name of the late Professor Michael C. Zemer, whose group developed the suite of (mostly semiempirical) programs called ZINDO, which includes ZINDO/S. ZINDO is available from, e.g., Molecular Simulations Inc., San Diego, CA, and CAChe Scientific, Beaverton, OR. INDO and ZINDO are available in some program suites, e.g. Gaussian [55]... 

The CASTEP code, originally written by M. C. Payne, is marketed by Molecular Simulations, Inc. 

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