Journal of Chemical Physics

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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
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
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
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
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
A quadratically convergent multiconfiguration–self-consistent field method with simultaneous optimization of orbitals and CI coefficients
Journal of Chemical Physics - Tập 73 Số 5 - Trang 2342-2356 - 1980
Hans‐Joachim Werner, Wilfried Meyer
A quadratically convergent MC–SCF procedure is described which is based on the direct minimization of the energy. In comparison to the Newton–Raphson technique, which has previously been applied by several authors for orbital optimization, the convergence radius is much improved by taking into account in the energy expansion those parts of third and higher order terms which account exactly...... hiện toàn bộ
Nonadiabatic interactions between the ground and low-lying excited electronic states: Vibronic states of the Cl–HCl complex
Journal of Chemical Physics - Tập 115 Số 13 - Trang 5974-5983 - 2001
Žďánska, Petra, Nachtigallová, Dana, Nachtigall, Petr, Jungwirth, Pavel
Vibrational Relaxation Times in Gases (Three-Dimensional Treatment)
Journal of Chemical Physics - Tập 22 Số 5 - Trang 767-773 - 1954
Robert N. Schwartz, Karl F. Herzfeld
The calculations previously made by Schwartz, Slawsky, and Herzfeld are extended to three dimensions. As before, an exponential repulsion is fitted to the Lennard-Jones potential, with constants found from viscosity data. While the transition probability is determined directly by the short range repulsion forces, the attractive forces and the effect of the centrifugal quasi-potential modif...... hiện toàn bộ
The ultraviolet photodissociation of Cl2O at 235 nm and of HOCl at 235 and 266 nm
Journal of Chemical Physics - Tập 109 Số 4 - Trang 1315-1323 - 1998
Yoshiki Tanaka, Masahiro Kawasaki, Yutaka Matsumi, Hisashi Fujiwara, Takashi Ishiwata, Leon J. Rogers, Richard N. Dixon, Michael N. R. Ashfold
The primary photochemistry of gas phase dichlorine monoxide (Cl2O) and of hypochlorous acid (HOCl) following excitation at 235 nm has been investigated using photofragment ion imaging to obtain the recoil velocity and angular distributions of the ground (2P3/2) and spin-orbit excited (2P1/2) atomic chlorine products. In the case of Cl2O, both Cl spin-orbit products exhibit angular distribu...... hiện toàn bộ
Tổng số: 2,498   
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