Journal of Chemical Physics

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Monitoring chemical reactions at a liquid–solid interface: Water on CuIn(S,Se)2 thin film solar cell absorbers
Journal of Chemical Physics - Tập 119 Số 20 - Trang 10467-10470 - 2003
Clemens Heske, U. Groh, O. Fuchs, L. Weinhardt, E. Umbach, Th. Schedel‐Niedrig, Ch.‐H. Fischer, Martha Ch. Lux‐Steiner, S. Zweigart, T. P. Niesen, F. Karg, Jonathan D. Denlinger, B. Rude, C.W. Andrus, Forbes R. Powell
The chemical and electronic structure of the interface between liquid water and a CuIn(S,Se)2 thin film surface was studied with synchrotron-based, high energy-resolution soft x-ray emission spectroscopy (XES). By probing the local environment around the sulfur atoms, an x-ray-induced sulfate formation at the CuIn(S,Se)2 surface can be monitored, correlated with a substantial enhancement o...... hiện toàn bộ
Circular dichroism of oriented α helices. I. Proof of the exciton theory
Journal of Chemical Physics - Tập 89 Số 4 - Trang 2531-2538 - 1988
G.A. Olah, Huey W. Huang
Moffitt’s exciton theory for α helices, an important cornerstone of the circular dichroism (CD) theory for biopolymers, was recently cast in doubt by a linear dichroism measurement of electric field oriented polypeptides [Yamaoka et al., J. Am Chem. Soc. 108, 4619 (1986)]. In particular the prediction that the polarization of an exciton split component at 208 nm should be parallel to the α...... hiện toàn bộ
A systematic analysis of the spectra of the lanthanides doped into single crystal LaF3
Journal of Chemical Physics - Tập 90 Số 7 - Trang 3443-3457 - 1989
W. T. Carnall, G. L. Goodman, K. Rajnak, Rakesh Rana
The optical spectra of the lanthanides doped into single crystal LaF3 have been interpreted in terms of transitions within 4f N configurations. Energy matrices combining free-ion terms with a crystal field for an approximate model which assumes C2v instead of the actual C2 site symmetry were diagonalized. Excellent correlations were obtained between experimental transition energies and the...... hiện toàn bộ
Barriers for hydrogen atom diffusion on the Si(100)‐2×1 surface
Journal of Chemical Physics - Tập 102 Số 20 - Trang 8249-8254 - 1995
Nachtigall, P., Jordan, K. D.
Computational study on ice growth inhibition of Antarctic bacterium antifreeze protein using coarse grained simulation
Journal of Chemical Physics - Tập 140 Số 22 - Trang - 2014
Nguyen, Hung, Le, Ly, Ho, Tu Bao
Optimized attenuated interaction: Enabling stochastic Bethe–Salpeter spectra for large systems
Journal of Chemical Physics - Tập 158 Số 15 - Trang - 2023
Bradbury, Nadine C., Allen, Tucker, Nguyen, Minh, Ibrahim, Khaled Z., Neuhauser, Daniel
Bethe–Salpeter equation spectra for very large systems
Journal of Chemical Physics - Tập 157 Số 3 - Trang - 2022
Bradbury, Nadine C., Nguyen, Minh, Caram, Justin R., Neuhauser, Daniel
Kinetic and thermodynamic properties of INO and INO2 intermediate complexes in iodine recombination
Journal of Chemical Physics - Tập 64 Số 2 - Trang 736-742 - 1976
Hubert van den Bergh, J. Troe
The recombination of iodine atoms after laser flash photolysis has been studied in the presence of NO or NO2 at 320–450 K and 0–200 atm of He. The reaction proceeds in two stages. The first stage is governed by the recombination I+NO(+He) →INO(+He) or I+NO2(+He) →INO2(+He), for which the full falloff curves are derived. The second stage is governed either by reaction between two INO (or IN...... 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
Rotationally mediated vibration–vibration and vibration–translation energy transfer in silane
Journal of Chemical Physics - Tập 90 Số 10 - Trang 5434-5442 - 1989
J. Hetzler, G. Millot, J. I. Steinfeld
Vibration–vibration (V–V) and vibration–translation (V–T) energy transfer efficiencies have been measured for the v4=1 mode of silane in collisions with He, Ar, Kr, H2, CH4, and itself, using the time-resolved infrared double-resonance technique. The V–V cross sections are approximately one-third to one-half of the Lennard-Jones cross sections, and show a variation with the nuclear–spin sy...... hiện toàn bộ
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