Journal of Chemical Physics

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Exact quantization of the scattering from a classically chaotic repellor
Journal of Chemical Physics - Tập 90 Số 4 - Trang 2255-2262 - 1989
Pierre Gaspard, Stuart A. Rice
The S matrix for the scattering of a point particle from three hard discs fixed on a plane is calculated exactly using Green’s theorem. The S matrix is obtained explicitly from S=I−iCM−1D, where the matrix M describes the multiple scattering between the three discs and the matrices C and D describe the free propagation from the edges of the three discs to large distances. The scattering re...... hiện toàn bộ
How the diffusivity profile reduces the arbitrariness of protein folding free energies
Journal of Chemical Physics - Tập 132 Số 24 - 2010
Michael Hinczewski, Yann von Hansen, Joachim Dzubiella, Roland R. Netz
The concept of a protein diffusing in its free-energy folding landscape has been fruitful for both theory and experiment. Yet the choice of the reaction coordinate (RC) introduces an undesirable degree of arbitrariness into the problem. We analyze extensive simulation data of an α-helix in explicit water solvent as it stochastically folds and unfolds. The free-energy profiles for different...... hiện toàn bộ
From transition paths to transition states and rate coefficients
Journal of Chemical Physics - Tập 120 Số 2 - Trang 516-523 - 2004
Gerhard Hummer
Transition states are defined as points in configuration space with the highest probability that trajectories passing through them are reactive (i.e., form transition paths between reactants and products). In the high-friction (diffusive) limit of Langevin dynamics, the resulting ensemble of transition states is shown to coincide with the separatrix formed by points of equal commitment (or...... hiện toàn bộ
Microscopical structure of the uniaxial and biaxial lyotropic nematics
Journal of Chemical Physics - Tập 87 Số 3 - Trang 1851-1856 - 1987
Y. Galerne, A. M. Figueiredo Neto, L. Liébert
High-resolution x-ray measurements have been performed at the synchrotron of LURE (Orsay) to study both uniaxial (discotic and calamitic) and biaxial nematic lyomesophases of the mixture K-laurate, 1-decanol, and D2O. The variations of the densitometric profiles of the diffracted bands are analyzed vs temperature. They are shown to be consistent with the model of similar micellar aggregate...... hiện toàn bộ
A combined method for determining reaction paths, minima, and transition state geometries
Journal of Chemical Physics - Tập 107 Số 2 - Trang 375-384 - 1997
Philippe Y. Ayala, H. Bernhard Schlegel
Mapping out a reaction mechanism involves optimizing the reactants and products, finding the transition state and following the reaction path connecting them. Transition states can be difficult to locate and reaction paths can be expensive to follow. We describe an efficient algorithm for determining the transition state, minima and reaction path in a single procedure. Starting with an app...... hiện toàn bộ
Coverage dependent desorption kinetics of CO from Rh(111) using time-resolved specular helium scattering
Journal of Chemical Physics - Tập 95 Số 9 - Trang 6972-6985 - 1991
Kevin A. Peterlinz, Thomas J. Curtiss, S. J. Sibener
Linearized measurements of the coverage dependent desorption rates of CO from Rh(111) were made with a novel three molecular beam apparatus. To measure these isothermal and essentialy isosteric rates we introduce a new kinetic response amplifier, namely time-resolved specular helium scattering, which makes use of the large attenuation cross section that CO has for specular helium scatterin...... hiện toàn bộ
Electronic Conduction in Silicon Carbide
Journal of Chemical Physics - Tập 21 Số 5 - Trang 821-827 - 1953
J. Kendall
Pure silicon carbide was prepared by decomposition of the vapors of silicon tetrachloride and toluene on a hot carbon filament. Various n- and p-type impurity atoms were introduced by the addition of volatile metallic chlorides during the preparation. For the pure substance either n- or p-type crystals could be obtained by varying the ratio of the reaction constituents. The results show th...... hiện toàn bộ
Charge Transfer and Fluorescence Quenching
Journal of Chemical Physics - Tập 33 Số 4 - Trang 1199-1201 - 1960
Dilip Kuman Majumdar, Sadhȧn Basu
A charge-transfer-interaction mechanism has been proposed for the quenching of fluorescence of a number of polynuclear aromatic hydrocarbons by aromatic solvents, especially methylated benzenes. The quenching efficiency has been found to be in the order benzene<toluene<xylene<mesitylene, which is also the order in which ionization energy of the solvents diminishes.
Metrics for measuring distances in configuration spaces
Journal of Chemical Physics - Tập 139 Số 18 - 2013
Ali Sadeghi, S. Alireza Ghasemi, Bastian Schaefer, Stephan Mohr, Markus A. Lill, Stefan Goedecker
In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to identify structures. The Euclidean distance between the configurational fingerprint vectors satisfies the properties of a metric and can therefore safely be used to measure dissimilarities between configurations in the high dimensional c...... hiện toàn bộ
Infrared Spectrum of the Two-Stage Cool Flame of Acetaldehyde
Journal of Chemical Physics - Tập 27 Số 1 - Trang 324-326 - 1957
Russell E. Donovan
Tổng số: 2,498   
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