Bond angle distribution in amorphous germania and silicaThe distribution of Ge-O-Ge and Si-O-Si bond angles alpha in amorphous germania and silica is re-determined on the basis of diffraction experiments. The bond angle alpha joining adjacent tetrahedra…J. Neuefeind, K. D. Liss·Mar 19, 1996SaveLearn
On the relation between algebraic and configuration space calculations of molecular vibrationsThe relation between algebraic and traditional calculations of molecular vibrations is investigated. An explicit connection between interactions in configuration space and the corresponding algebraic…F. Perez-Bernal, R. Bijker, A. Frank et al.·Mar 13, 1996SaveLearn
A Symmetry Adapted Approach to Molecular Spectroscopy: The Anharmonic Oscillator Symmetry ModelWe apply the Anharmonic Oscillator Symmetry Model to the description of vibrational excitations in D3h and Td molecules. A systematic procedure can be used to establish the…A. Frank, R. Lemus, R. Bijker et al.·Mar 13, 1996SaveLearn
Correlation Energy Estimators based on Møller-Plesset Perturbation TheorySome methods for the convergence acceleration of the Møller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg…Herbert H. H. Homeier·Mar 5, 1996SaveLearn
Computational Study of the Structure and Thermodynamic Properties of Ammonium Chloride Clusters Using a Parallel J-Walking ApproachThe thermodynamic and structural properties of (NH4Cl)n clusters, n=3-10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are…Alexander Matro, David L. Freeman, Robert Q. Topper·Feb 27, 1996SaveLearn
Scaling and Scale Breaking in PolyelectrolyteWe consider the thermodynamics of a uniformly charged polyelectrolyte with harmonic bonds. For such a system there is at high temperatures an approximate scaling of global properties like the…Carsten Peterson, Ola Sommelius, Bo Söderberg·Feb 19, 1996SaveLearn
Protein dynamics with off-lattice Monte Carlo movesA Monte Carlo method for dynamics simulation of all-atom protein models is introduced, to reach long times not accessible to conventional molecular dynamics. The considered degrees of freedom are the…Daniel Hoffmann, Ernst-Walter Knapp·Feb 14, 1996SaveLearn
Exact and Semiclassical Density Matrix of a Particle Moving in a Barrier Potential with Bound StatesWe present a barrier potential with bound states that is exactly solvable and determine the eigenfunctions and eigenvalues of the Hamiltonian. The equilibrium density matrix of a particle moving at…Franz Josef Weiper, Joachim Ankerhold, Hermann Grabert·Feb 14, 1996SaveLearn
Lyapunov instability of fluids composed of rigid diatomic moleculesWe study the Lyapunov instability of a two-dimensional fluid composed of rigid diatomic molecules, with two interaction sites each, and interacting with a WCA site-site potential. We compute full…I. Borzsák, H. A. Posch, A. Baranyai·Feb 2, 1996SaveLearn
Liquid Crystal Analogue of Abrikosov Vortex Flow in SuperconductorsWe extend the correspondence between the Renn-Lubensky Twist-Grain-Boundary-A phase in chiral liquid crystals and the Abrikosov mixed state in superconductors to dynamical aspects. We find that for a…A. Tanaka, T. Ota, R. Hayakawa·Jan 31, 1996SaveLearn
Molecular dynamics study of solvation effects on acid dissociation in aprotic mediaAcid ionization in aprotic media is studied using Molecular Dynamics techniques. In particular, models for HCl ionization in acetonitrile and dimethylsulfoxide are investigated. The proton is treated…Daniel Laria, Raymond Kapral, Dario Estrin et al.·Jan 23, 1996SaveLearn
Binary Assignments of Amino Acids from Pattern ConservationWe develop a simple optimization procedure for assigning binary values to the amino acids. The binary values are determined by a maximization of the degree of pattern conservation in groups of…Anders Irbäck, Frank Potthast·Jan 12, 1996SaveLearn
Dynamics of Proton Transfer in Mesoscopic ClustersProton transfer rates and mechanisms are studied in mesoscopic, liquid-state, molecular clusters. The proton transfer occurs in a proton-ion complex solvated by polar molecules comprising the cluster…Styliani Consta, Raymond Kapral·Jan 9, 1996SaveLearn
He Scattering from Compact Clusters and from Diffusion-Limited Aggregates on Surfaces: Observable Signatures of StructureThe angular intensity distribution of He beams scattered from compact clusters and from diffusion limited aggregates, epitaxially grown on metal surfaces, is investigated theoretically. The purpose…Daniel A. Hamburger, A. Tamar Yinnon, Itshak Farbman et al.·Dec 27, 1995SaveLearn
Quantum Effects in Barrier DynamicsThe dynamics near the top of a potential barrier is studied in the temperature region where quantum effects become important. The time evolution of the density matrix of a system that deviates…Joachim Ankerhold, Hermann Grabert·Dec 14, 1995SaveLearn
Direct subsurface absorption of hydrogen on Pd(111)We summarize and discuss some of the available experimental and theoretical data important for understanding the role played by subsurface sites in dissociative chemisorption calculations for the…Ole Martin Løvvik, Roar Aspesæter Olsen·Dec 13, 1995SaveLearn
Evidence for Non-Random Hydrophobicity Structures in Protein ChainsThe question of whether proteins originate from random sequences of amino acids is addressed. A statistical analysis is performed in terms of blocked and random walk values formed by binary…Anders Irbäck, Carsten Peterson, Frank Potthast·Dec 11, 1995SaveLearn
On the geometry and conformation of starburst dendrimersIn this work, we propose a geometrical model for the study of conformational properties of a starburst dendrimer with the topology of a truncated Bethe lattice. A convenient embedding of the Bethe…Antonio de Padua, J. A. de Miranda-Neto, Isaac M. Xavier et al.·Dec 11, 1995SaveLearn
Optical Theorem and the Inversion of Cross Section Data for Atom Scattering from Defects on SurfacesThe information content and properties of the cross section for atom scattering from a defect on a flat surface are investigated. Using the Sudden approximation, a simple expression is obtained that…D. A. Hamburger, R. B. Gerber·Dec 7, 1995SaveLearn
Fractal Dimension of Disordered Submonolayers: Determination from He Scattering DataWe propose a novel method to measure the fractal dimension of a submonolayer metal adatom system grown under conditions of limited diffusivity on a surface. The method is based on measuring the…D. A. Hamburger, A. T. Yinnon, R. B. Gerber·Dec 6, 1995SaveLearn
Monte-Carlo studies of bosonic van der Waals clustersIn a previous paper (http://www.phys.uri.edu/people/nightingale/publications.html, chem-ph/9406003) we developed a form of variational trial wave function and applied it to van der Waals clusters:…M. Meierovich, A. Mushinski, M. P. Nightingale·Dec 2, 1995SaveLearn
Influence of surfactants on the structure of titanium oxide gels : experiments and simulationsWe report here on experimental and numerical studies of the influence of surfactants on mineral gel synthesis. The modification of the gel structure when the ratios water-precursor and…Francois R. Molino, J. M. Barthez, A. Ayral et al.·Nov 22, 1995SaveLearn
The Atomic and Electronic Structure of Liquid N- Methylformamide as Determined from Diffraction ExperimentsThe structure of liquid N-methylformamide (NMF) has been investigated using synchrotron radiation at 77 and 95 keV. The use of high energy photons has several advantages, in this case especially the…J. Neuefeind, M. D. Zeidler, H. F. Poulsen·Nov 3, 1995SaveLearn
A Blocking Technique for Emulating Very Large PolyelectrolytesA new Monte Carlo method for computing thermodynamical properties of very large polyelectrolytes is presented. It is based on a renormalization group relating the original polymer to a smaller…C. Peterson, O. Sommelius, B. Soderberg·Oct 20, 1995SaveLearn
Boundary Integral Methods for the Poisson Equation of Continuum Dielectric Solvation ModelsThis paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for…L. R. Pratt, G. J. Tawa, G. Hummer et al.·Oct 5, 1995SaveLearn