The COMPASS force field: parameterization and validation for phosphazenes
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[1] Huai Sun,et al. Computer simulations of poly(ethylene oxide): force field, pvt diagram and cyclization behaviour , 1997 .
[2] Huai Sun,et al. Polysiloxanes: ab initio force field and structural, conformational and thermophysical properties , 1997 .
[3] Y. Chen-Yang,et al. Polyphosphazene Electrolytes. 1. Preparation and Conductivities of New Polymer Electrolytes Based on Poly[bis(amino)phosphazene] and Lithium Perchlorate , 1997 .
[4] Huai Sun. Molecular Structures and Conformations of PolyphosphazenesA Study Based on Density Functional Calculations of Oligomers , 1997 .
[5] E. Drioli,et al. Polyphosphazene membrane separations—Review , 1996 .
[6] W. L. Jorgensen,et al. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids , 1996 .
[7] G. Lombardo,et al. Molecular dynamics simulations of polyphosphazenes: poly[bis(chloro)phosphazene][NPCl2]n , 1996 .
[8] D. Shriver,et al. Conductivity Anisotropy of Polyphosphazene−Montmorillonite Composite Electrolytes , 1996 .
[9] R. Jaeger,et al. An ab initio and force field study on the conformation and chain flexibility of the dichlorophosphazene trimer , 1996 .
[10] H. Allcock,et al. Synthesis of polyphosphazenes with ethyleneoxy-containing side groups : New solid electrolyte materials , 1996 .
[11] P. Kollman,et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179−5197 , 1996 .
[12] Huai Sun,et al. Ab initio calculations and force field development for computer simulation of polysilanes , 1995 .
[13] P. Kollman,et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules , 1995 .
[14] R. Jaeger,et al. Ab initio studies on the structure, conformation, and chain flexibility of halogenated poly(thionylphosphazenes) , 1995 .
[15] Richard H. Boyd,et al. Glass Transition Temperatures of Polymers from Molecular Dynamics Simulations , 1994 .
[16] H. Sun,et al. Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters , 1994, J. Comput. Chem..
[17] K. Shigehara,et al. Ionic conduction in polyphosphazene containing oligo(oxyethylene) side chains with cyclic carbonate as terminal groups , 1994 .
[18] Arnold T. Hagler,et al. An ab Initio CFF93 All-Atom Force Field for Polycarbonates , 1994 .
[19] Ming-Jing Hwang,et al. Derivation of Class II Force Fields. 2. Derivation and Characterization of a Class II Force Field, CFF93, for the Alkyl Functional Group and Alkane Molecules , 1994 .
[20] T. Kameshima,et al. Ionic conduction of cross-linkable oligo(oxyethylene)-branched poly(phosphazene) , 1994 .
[21] Ming-Jing Hwang,et al. Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules , 1994, J. Comput. Chem..
[22] C. Brémard,et al. Conformational stability and force field of polyphosphazenes : MNDO calculations, vibrational spectra and normal coordinate analyses of [NP(R)2]n (R=Cl, OCH2CF3, OC6H5) , 1994 .
[23] R. Boehm. MNDO model structure for poly(diphenoxyphosphazene) derived from clusters of several related phosphazenes , 1993 .
[24] Huai Sun,et al. Ab initio characterizations of molecular structures, conformation energies, and hydrogen-bonding properties for polyurethane hard segments , 1993 .
[25] Arnold T. Hagler,et al. New combining rules for rare gas van der waals parameters , 1993, J. Comput. Chem..
[26] K. Shigehara,et al. Ion‐conduction of lithium fluoroalkylsulfonates in oligo(oxyethylene)‐branched poly(phosphazene) , 1993 .
[27] M. Gallazzi,et al. The polymorphic behaviour and the crystal structure of one modification of poly(dimethylphosphazene) , 1992 .
[28] T. Hirose,et al. Gas transport in poly(alkoxyphosphazenes) , 1991 .
[29] P. Potin,et al. Polyphosphazenes: Synthesis, structures, properties, applications , 1991 .
[30] S. Risser,et al. Bond alternation in phosphonitrilic compounds , 1990 .
[31] P. Schleyer,et al. Chemical bonding in hypervalent molecules. The dominance of ionic bonding and negative hyperconjugation over d-orbital participation , 1990 .
[32] Paul von Ragué Schleyer,et al. The anomeric effect with central atoms other than carbon. 2. Strong interactions between nonbonded substituents in mono- and polyfluorinated first- and second-row amines, FnAHmNH2 , 1988 .
[33] J. Banavar,et al. Computer Simulation of Liquids , 1988 .
[34] Y. Chatani,et al. Structural studies of poly(phosphazenes). 1. Molecular and crystal structures of poly(dichlorophosphazene) , 1987 .
[35] E. Saiz. Theoretical analysis of conformational energies, unperturbed dimensions, and dipole moments of poly(dichlorophosphazene) , 1987 .
[36] A. E. Grey,et al. Synthesis, casting, and diffusion testing of poly[bis(trifluoroethoxy)phosphazene] membranes , 1986 .
[37] T. Yamabe,et al. Electronic structure of poly(dichlorophosphazene) , 1986 .
[38] H. Allcock,et al. Complex formation and ionic conductivity of polyphosphazene solid electrolytes , 1986 .
[39] H. Allcock,et al. Conformation, bonding, and flexibility in short-chain linear phosphazenes , 1985 .
[40] H. Berendsen,et al. Molecular dynamics with coupling to an external bath , 1984 .
[41] Harry R. Allcock,et al. Polyphosphazene solid electrolytes , 1984 .
[42] William C. Swope,et al. The role of long ranged forces in determining the structure and properties of liquid water , 1983 .
[43] M. Karplus,et al. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations , 1983 .
[44] M. Parrinello,et al. Polymorphic transitions in single crystals: A new molecular dynamics method , 1981 .
[45] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .
[46] H. Allcock,et al. X-ray Diffraction Analysis of the Structure of Poly(dichlorophosphazene) , 1980 .
[47] R. H. Boyd,et al. Conformational analysis of phosphazenes. A force field for the calculation of the molecular structures of halophosphazenes , 1977 .
[48] Thane D. Rounsefell,et al. Reactivity of Vinylferrocene and Vinylcymantrene in Radical Initiated Solution Copolymerizations , 1976 .
[49] H. Allcock,et al. Conformational Analysis of Poly(alkoxy- and aryloxyphosphazenes) , 1976 .
[50] H. Allcock,et al. Conformational Analysis of Poly(dihalophosphazenes) , 1976 .
[51] H. Allcock,et al. Phosphonitrilic compounds. XIII. Structure and properties of poly(difluorophosphazene) , 1972 .
[52] G. J. Bullen. An improved determination of the crystal structure of hexachlorocyclotriphosphazene (phosphonitrilic chloride) , 1971 .
[53] A. J. Wagner,et al. The crystal structure of compounds with (N–P)n rings. IV. The stable modification (T form) of tetrameric phosphonitrilic chloride, N4P4Cl8 , 1968 .
[54] N. Paddock,et al. Phosphonitrilic derivatives. Part XVI. Triphosphonitrilic and tetraphosphonitrilic fluoride chlorides , 1968 .
[55] J. Trotter,et al. Phosphonitrilic derivatives. Part XV. The structure of hexadecamethoxycyclo-octaphosphonitrile, [NP(OMe)2]8 , 1968 .
[56] D. Williams,et al. The vibrational spectra and assignments of (NPBr2)3, (NPCl2)4 and (NPBr2)4 , 1967 .
[57] I. Hisatsune. The assignment of the (PNCl2)3 vibrational spectrum , 1965 .
[58] E. Steger,et al. RAMAN- und Infrarotspektren der trimeren und tetrameren Phosphornitridhalogenide , 1964 .
[59] S. Califano. Infra-red spectra and vibration assignment of phosphonitrilic halides—I: Trimeric phosphonitrilic chloride , 1962 .
[60] A. Ripamonti,et al. Molecular conformation of linear polyphosphonitrile chloride , 1962 .
[61] A. Chapman,et al. 119. Phosphonitrilic derivatives. Part VIII. The vibrational spectra of phosphonitrilic halides , 1962 .
[62] F. Seel,et al. Über Phosphornitrilfluoride. III. Schwingungsspektren des trimeren und tetrameren Phosphornitrilfluorids , 1960 .
[63] L. Brockway,et al. The Structure of the Trimer of Phosphonitrile Chloride, P3N3Cl6 , 1943 .
[64] K. Meyer,et al. Sur le chlorure de poly-phosphornitrile, caoutchouc inorganique , 1936 .