Modern Quantum Mechanical Techniques and Computations on the Electronic Structure of Polymers (Invited Paper)

[1]  Darrin M. York,et al.  Parameterization and efficient implementation of a solvent model for linear-scaling semiempirical quantum mechanical calculations of biological macromolecules , 1996 .

[2]  Darrin M. York,et al.  QUANTUM MECHANICAL STUDY OF AQUEOUS POLARIZATION EFFECTS ON BIOLOGICAL MACROMOLECULES , 1996 .

[3]  R. L. Wells,et al.  Density-Functional Study of the Geometries, Stabilities, and Bond Energies of III-V (13-15) Four-Membered Ring Compounds. , 1996 .

[4]  José M. Pérez-Jordá,et al.  A concise redefinition of the solid spherical harmonics and its use in fast multipole methods , 1996 .

[5]  Zhu,et al.  Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach. , 1996, Physical review. B, Condensed matter.

[6]  Darrin M. York,et al.  A chemical potential equalization method for molecular simulations , 1996 .

[7]  Enrico Clementi,et al.  Methods and techniques in computational chemistry : METECC-95 , 1995 .

[8]  D. H. Mosley,et al.  Ab initio coupled and uncoupled Hartree–Fock calculations of the polarizabilities of finite and infinite polyacetylene chains , 1993 .

[9]  Weitao Yang Density-Functional Theory of Large Systems: A Divide-and-Conquer Approach , 1993 .

[10]  J. G. Fripiat,et al.  Ab initio determination of polarizabilities per subunit in polymeric systems using the polarization propagator: Application to model hydrogen chains , 1993 .

[11]  B. Champagne,et al.  Determination of ab initio polarizabilities of polymers: Application to polyethylene and polysilane , 1992 .

[12]  J. Delhalle,et al.  Quantum chemistry and molecular engineering of oligomeric and polymeric materials for optoelectronics , 1991 .

[13]  Yang,et al.  Direct calculation of electron density in density-functional theory. , 1991, Physical review letters.

[14]  Paras N. Prasad,et al.  Organic molecules for nonlinear optics and photonics , 1991 .

[15]  Jean-Luc Brédas,et al.  Quantum Chemistry Aided Design of Organic Polymers: An Introduction to the Quantum Chemistry of Polymers and Its Applications , 1991 .

[16]  J. André Orbital symmetry and orbital interactions in polymeric band structures: Examples of polyethylene and polysilane , 1990 .

[17]  J. Delhalle,et al.  Ab initio calculations of the static electric polarizability of infinite polymer chains , 1989 .

[18]  A. Heeger,et al.  Nonlinear optical properties of polymers , 1988 .

[19]  J. Ladik,et al.  On the electronic properties of the sulfur nitride polymer (SN)x , 1977 .

[20]  M. Kertesz On the AB initio crystal orbital method , 1976 .

[21]  J. André,et al.  All-electrons band structure of polyethylene in the nearest cell approximation , 1970 .

[22]  J. André,et al.  Self‐Consistent Field Theory for the Electronic Structure of Polymers , 1969 .

[23]  Jean-Marie André,et al.  L'Étude Théorique des Systèmes Périodiques. II. La MéthodeLCAOSCFCO: LA MÉTHODELCAOSCFCO-II , 1967 .

[24]  Jean-Marie André,et al.  L'Étude Théorique des Systèmes Périodiques. II. La Méthode LCAO ? SCF ? CO , 1967 .

[25]  G. Del Re,et al.  Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case , 1967 .

[26]  J. Ladik Some developments in the semiempirical theories of molecular crystals. II. The Pariser-Parr-Pople approximation , 1965 .

[27]  J. Ladik Some developments in the semiempirical theories of molecular crystals. I. the Hückel approximation , 1965 .