Temperature Dependence of the Optical Response of Small Sodium ClustersWe present an analysis of the temperature dependence of the optical response of small sodium clusters in a temperature range bracketing the melting phase transition. When the temperature increases,…Aurel Bulgac, Caio Lewenkopf·Apr 11, 1995SaveLearn
Excitonic - vibronic coupled dimers: A dynamic approachThe dynamical properties of exciton transfer coupled to polarization vibrations in a two site system are investigated in detail. A fixed point analysis of the full system of Bloch - oscillator…Bernd Esser, Holger Schanz·Feb 25, 1995SaveLearn
Nonlinearity and trapping in excitation transfer: Dimers and Trimers.We study the interplay between nonlinearity in exciton transport and trapping due to a sink site for the dimer and the trimer with chain configuration by a numerical integration of the discrete…Ivan Barvik, Bernd Esser, Holger Schanz·Feb 25, 1995SaveLearn
A Monte Carlo study of temperature-programmed desorption spectra with attractive lateral interactionsWe present results of a Monte Carlo study of temperature-programmed desorption in a model system with attractive lateral interactions. It is shown that even for weak interactions there are large…A. P. J. Jansen·Feb 20, 1995SaveLearn
Application of Gradient-Corrected Density Functional Theory to the Structures and Thermochemistries of ScF3, TiF4, VF5, and CrF6Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides ScF3, TiF4, VF5, and CrF6. Both HF…Thomas V. Russo, Richard L. Martin, P. Jeffrey Hay·Feb 17, 1995SaveLearn
A Variational Approach for Minimizing Lennard-Jones EnergiesA variational method for computing conformational properties of molecules with Lennard-Jones potentials for the monomer-monomer interactions is presented. The approach is tailored to deal with…Carsten Peterson, Ola Sommelius, Bo Söderberg·Feb 17, 1995SaveLearn
Sequence Dependence of Self-Interacting Random ChainsWe study the thermodynamic behavior of the random chain model proposed by Iori, Marinari and Parisi, and how this depends on the actual sequence of interactions along the chain. The properties of…Anders Irback, Holm Schwarze·Feb 17, 1995SaveLearn
Critical Behavior of the Widom-Rowlinson Lattice ModelWe report extensive Monte Carlo simulations of the Widom-Rowlinson lattice model in two and three dimensions. Our results yield precise values for the critical activities and densities, and clearly…Ronald Dickman, George Stell·Feb 13, 1995SaveLearn
"The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions"Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. We present an analysis of the errors arising from truncating the infinite…Gerhard Hummer·Feb 10, 1995SaveLearn
Spectral Shifts of Semiconductor ClustersThe shifts of the electronic absorption spectra of GaAs and GaP semiconductor clusters are calculated using accurate pseudopotentials. In the absence of experimental data at present, these…Antonietta Tomasulo, Mushti V. Ramakrishnai·Feb 8, 1995SaveLearn
Structure of Silicon ClustersWe determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that 11 is an icosahedron with one…Jun Pan, Atul Bahel, Mushti V. Ramakrishna·Feb 8, 1995SaveLearn
Structure of Si12 ClusterTight-binding molecular dynamic simulations have revealed that Si12 is an icosahedron with all atoms on the surface of an approximately 5 Å~ diameter sphere. This is the most spherical cage…Atul Bahel, Mushti V. Ramakrishna·Feb 8, 1995SaveLearn
Integral equation theory for the electrode-electrolyte interface with the central force water model. Results for an aqueous solution of sodium chlorideThe structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled…M. Vossen, F. Forstmann·Jan 23, 1995SaveLearn
Two-Color Coherent Photodissociation of Nitrogen Oxide in Intense Laser FieldsA simple one-dimensional semi-classical model with a Morse potential is used to investigate the possibility of two-color infrared multi-photon dissociation of vibrationally excited nitrogen oxide.…Juhi-Lian Julian Ting·Jan 5, 1995SaveLearn
Specific heat in the thermodynamics of clustersThe thermodynamic properties such as the specific heat are uniquely determined by the second moments of the energy distribution for a given ensemble averaging. However for small particle numbers the…Peter Borrmann, Dorian Gloski, Eberhard R. Hilf·Dec 29, 1994SaveLearn
Microwave detected, microwave-optical double resonance of NH3, NH2D, NHD2, and ND3. I. Sturcture and force field of the A stateMicrowave detected, microwave-optical double resonance was used to record the A state electronic spectrum of NH3, NH2D, and NHD2 with both vibrational and rotational resolution. To investigate ND3…Steven A. Henck, Martin A. Mason, Wen - Bin Yan et al.·Dec 7, 1994SaveLearn
Microwave detected, microwave-optical double resonance of NH3, NH2D, NHD2, and ND3. II. Predissociation dynamics of the A stateUsing microwave detected, microwave-optical double resonance, we have measured the homogeneous linewidths of individual rovibrational transitions in the à state of NH3, NH2D, NHD2, and ND3. We have…Steven A. Henck, Martin A. Mason, Wen - Bin Yan et al.·Dec 6, 1994SaveLearn
Reversible Work Transiton State Theory: Application to Dissociative Adsorption of HydrogenA practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on…Gregory Mills, Hannes Jonsson·Nov 16, 1994SaveLearn
Molecular Dynamics Simulations of a Pressure-induced Glass TransitionWe simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the…Shelly L. Shumway, Andrew S. Clarke, Hannes Jónsson·Nov 15, 1994SaveLearn
Radiative association and inverse predissociation of oxygen atomsThe formation of O2 by radiative association and by inverse predissociation of ground state oxygen atoms is studied using quantum-mechanical methods. Cross sections, emission spectra, and…J. F. Babb, A. Dalgarno·Nov 15, 1994SaveLearn
A Hybrid Decomposition Parallel Implementation of the Car-Parrinello MethodWe have developed a flexible hybrid decomposition parallel implementation of the first-principles molecular dynamics algorithm of Car and Parrinello. The code allows the problem to be decomposed…James K. Wiggs, Hannes Jonsson·Nov 14, 1994SaveLearn
Funnels, Pathways and the Energy Landscape of Protein Folding: A SynthesisThe understanding, and even the description of protein folding is impeded by the complexity of the process. Much of this complexity can be described and understood by taking a statistical approach to…J. D. Bryngelson, J. N. Onuchic, N. D. Socci et al.·Nov 11, 1994SaveLearn
Comment on "Monte Carlo Simulation of a First-Order Transition"We comment on a recent article by Hao and Scheraga.Bernd A. Berg, Ulrich H. E. Hansmann, Yuko Okamoto·Nov 11, 1994SaveLearn
Low-temperature dynamical simulation of spin-boson systemsThe dynamics of spin-boson systems at very low temperatures has been studied using a real-time path-integral simulation technique which combines a stochastic Monte Carlo sampling over the quantum…Reinhold Egger, C. H. Mak·Nov 9, 1994SaveLearn
Comparative Study of Multicanonical and Simulated Annealing Algorithms in the Protein Folding ProblemWe compare a few variants of the recently proposed multicanonical method with the well known simulated annealing for the effectiveness in search of the energy global minimum of a biomolecular system.…Ulrich H. E. Hansmann, Yuko Okamoto·Nov 8, 1994SaveLearn