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Chemical Physics papers — page 3

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Mixed Direct-Iterative Methods for Boundary Integral Formulations of Dielectric Solvation Models
This paper describes a mixed direct-iterative method for boundary integral formulations of dielectric solvation models. We give an example for which a direct solution at thermal accuracy is…
S. A. Corcelli, J. D. Kress, L. R. Pratt et al.Oct 4, 1995
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A Heuristic Molecular Model of Hydrophobic Interactions
Hydrophobic interactions provide driving forces for protein folding, membrane formation, and oil-water separation. Motivated by information theory, the poorly understood nonpolar solute interactions…
G. Hummer, S. Garde, A. E. Garcia et al.Oct 4, 1995
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Iterative Solution of the Ornstein-Zernike Equation with Various Closures Using Vector Extrapolation
The solution of the Ornstein-Zernike equation with various closure approximations is studied. This problem is rewritten as an integral equation that can be solved iteratively on a grid. The…
Herbert H. H. Homeier, Sebastian Rast, Hartmut KrienkeSep 25, 1995
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Bond Orientational Order, Molecular Motion and Free Energy of High Density DNA Mesophases
By equilibrating condensed DNA arrays against reservoirs of known osmotic stress and examining them with several structural probes, it has been possible to achieve a detailed thermodynamic and…
R. Podgornik, H. H. Strey, K. Gawrisch et al.Aug 25, 1995
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Coherent Control of Isotope Separation in HD+ Photodissociation by Strong Fields
The photodissociation of the HD+ molecular ion in intense short- pulsed linearly polarized laser fields is studied using a time- dependent wave-packet approach where molecular rotation is fully…
Eric Charron, Annick Giusti-Suzor, Frederick MiesAug 22, 1995
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Electrostatic potential of a homogeneously charged square and cube in two and three dimensions
A closed form of the electrostatic potential of a homogeneously charged cube is derived by integration. The exact result is compared with multipole expansions for the exterior and interior of the…
Gerhard HummerAug 11, 1995
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A generalized local approximation to the exchange potential
A new method to obtain a local parameterization for the exchange term in the many--body electronic problem is presented. The approach amounts to the introduction of a coordinate dependent electron…
Aurel Bulgac, Caio Lewenkopf, Vadim MickrjukovAug 2, 1995
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Bifurcation in Rotational Spectra of Nonlinear AB2 Molecules
A classical microscopic theory of rovibrational motion at high angular momenta in symmetrical non-linear molecules AB2 is derived within the framework of small oscillations near the stationary…
I. N. Kozin, I. M. PavlichenkovJul 26, 1995
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The hydration free energy of water
We study the chemical potential of water as a function of charge based on perturbation theory. By calculating the electrostatic-energy fluctuations of two states (fully charged and uncharged) we are…
Gerhard Hummer, Lawrence R. Pratt, Angel E. GarciaJul 20, 1995
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Kinetic and thermodynamic analysis of proteinlike heteropolymers: Monte Carlo histogram technique
Using Monte Carlo dynamics and the Monte Carlo Histogram Method, the simple three-dimensional 27 monomer lattice copolymer is examined in depth. The thermodynamic properties of various sequences are…
Nicholas D. Socci, José Nelson OnuchicJul 7, 1995
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Spectrum Generating Algebra for X3 Molecules
A new spectrum generating algebra for a unified description of rotations and vibrations in polyatomic molecules is introduced. An application to nonlinear X3 molecules shows that this model (i)…
R. Bijker, A. E. L. Dieperink, A. LeviatanJul 6, 1995
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The Markoff-Automaton - a New Algorithm for Simulating the Time--Evolution of Large Stochastic Dynamic Systems
We describe a new algorithm for simulating complex Markoff-processes. We have used a reaction-cell method in order to simulate arbitrary reactions. It can be used for any kind of RDS on arbitrary…
Thomas Fricke, Dietmar WendtJul 5, 1995
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Titrating Polyelectrolytes - Variational Calculations and Monte Carlo Simulations
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic…
B. Jönsson, M. Ullner, C. Peterson et al.Jun 15, 1995
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Growth Pattern of Silicon Clusters
Tight-binding molecular dynamics simulated annealing technique is employed to search for the ground state geometries of silicon clusters containing 11-17 atoms. These studies revealed that layer…
Atul Bahel, Jun Pan, Mushti V. RamakrishnaJun 3, 1995
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Chemistry of Nanoscale Semiconductor Clusters
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that 11 is an icosahedron…
Jun Pan, Atul Bahel, Mushti V. RamakrishnaJun 3, 1995
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Quantum Confinement Effects in Semiconductor Clusters II
The band gaps and spectral shifts of CdS, CdSe, CdTe, AlP, GaP, GaAs, and InP semiconductor clusters are calculated from band structure calculations using accurate local and non-local empirical…
Antonietta Tomasulo, Mushti V. RamakrishnaJun 3, 1995
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Thermodynamics of helix-coil transitions studied by multicanonical algorithms
Thermodynamics of helix-coil transitions in amino-acid homo-oligomers are studied by the recently proposed multicanonical algorithms. Homo-oligomers of length 10 are considered for three…
Yuko Okamoto, Ulrich H. E. HansmannMay 25, 1995
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Sequence Dependence in an Off-Lattice Model for Protein Folding
See chem-ph/9505003.
Anders Irbäck, Frank PotthastMay 24, 1995
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Studies of an Off-Lattice Model for Protein Folding: Sequence Dependence and Improved Sampling at Finite Temperature
We study the thermodynamic behavior of a simple off-lattice model for protein folding. The model is two-dimensional and has two different ``amino acids''. Using numerical simulations of all…
Anders Irbäck, Frank PotthastMay 24, 1995
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On the free energy of ionic hydration
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory.…
Gerhard Hummer, Lawrence R. Pratt, Angel E. GarciaMay 24, 1995
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Global geometry optimization of clusters using a growth strategy optimized by a genetic algorithm
A new strategy for global geometry optimization of clusters is presented. Important features are a restriction of search space to favorable nearest-neighbor distance ranges, a suitable cluster growth…
Bernd HartkeMay 24, 1995
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On finite-size effects in computer simulations using the Ewald potential
We discuss the origin and relevance for computer simulations of a strong finite-size effect that appears when using the Ewald summation formula. It can be understood as arising from a…
Francisco Figueirido, Gabriela S. Del Buono, Ronald M. LevyMay 4, 1995
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Density functional theory using an optimized exchange-correlation potential
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to…
Tobias Grabo, E. K. U. GrossApr 27, 1995
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Application of A Distributed Nucleus Approximation In Grid Based Minimization of the Kohn-Sham Energy Functional
In the distributed nucleus approximation we represent the singular nucleus as smeared over a smallportion of a Cartesian grid. Delocalizing the nucleus allows us to solve the Poisson equation for…
Karthik A. Iyer, Michael P. Merrick, Thomas L. BeckApr 24, 1995
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Metal-Insulator Transition in C60-Polymers
Variations in the band structures of C60-polymers are studied, when pi-conjugation conditions are changed. We look at band structures in order to discuss a metal-insulator transition, using a…
Kikuo HarigayaApr 14, 1995
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