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  • American Institute of Physics (AIP)  (22)
  • Institute of Physics (IOP)  (10)
  • Blackwell Publishing Ltd
  • MDPI Publishing
  • 2015-2019  (18)
  • 2010-2014  (4)
  • 2000-2004  (9)
  • 1990-1994  (3)
  • 1
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    Effect of structural phase transitions on the exciton absorption spectrum of thin CsPbCl3 films (2014)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2014-10-10
    Description: The absorption spectrum of thin film CsPbCl 3 in the 2–6 eV range is studied at temperatures of 90–500 K. Sudden changes show up in the temperature dependences of the parameters of the long-wavelength exciton band (spectral position E m ( T ), half width Γ( T ), and oscillator strength f ( T )) at the first order phase transitions at 310 and 320. No phase transitions in E m ( T ), Γ( T ), and f ( T ) are detected at low temperatures. The exciton excitations in CsPbCl 3 are found to have a three-dimensional character.
    Print ISSN: 1063-777X
    Electronic ISSN: 1090-6517
    Topics: Physics
    Published by American Institute of Physics (AIP)
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  • 2
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    Effect of structural phase transitions on the exciton absorption spectrum of thin CsPbCl3 films (2014)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2014-08-30
    Description: The absorption spectrum of thin film CsPbCl 3 in the 2–6 eV range is studied at temperatures of 90–500 K. Sudden changes show up in the temperature dependences of the parameters of the long-wavelength exciton band (spectral position E m ( T ), half width Γ( T ), and oscillator strength f ( T )) at the first order phase transitions at 310 and 320. No phase transitions in E m ( T ), Γ( T ), and f ( T ) are detected at low temperatures. The exciton excitations in CsPbCl 3 are found to have a three-dimensional character.
    Print ISSN: 1063-777X
    Electronic ISSN: 1090-6517
    Topics: Physics
    Published by American Institute of Physics (AIP)
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  • 3
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    The exciton absorption spectrum of thin CuPb3Br7 superionic conductor films (2016)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2016-10-08
    Description: A study of the absorption spectrum of thin CuPb 2 Br 7 films in the 2–6 eV spectral and 90–500 K temperature ranges. It is shown that the exciton spectrum of the compound is associated with transitions in the lead ion. The temperature dependence of the spectral position and half-width of the low-frequency exciton band contains features associated with phase transitions γ → β ( T c 1  = 159 K) and β → α ( T c 2  = 434 K) and the disordering of the cation sublattice of the compound in the transition to the superionic state.
    Print ISSN: 1063-777X
    Electronic ISSN: 1090-6517
    Topics: Physics
    Published by American Institute of Physics (AIP)
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  • 4
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    Absorption spectrum of KPb2Cl5 thin films (2015)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2015-09-01
    Description: A study of the absorption spectrum of thin KPb 2 Cl 5 films, in the spectral range of 2–6 eV, within the temperature interval 90–520 K. It is found that low-frequency exciton states are localized in the sublattice of the compound containing the Pb 2+ ions, and that they are excitons of intermediate coupling having a two-dimensional nature.
    Print ISSN: 1063-777X
    Electronic ISSN: 1090-6517
    Topics: Physics
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  • 5
    Electronic Resource
    Electronic Resource
    Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10391-10402 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We adapt the three-dimensional reference interaction site model (3D-RISM) to calculate the potentials of mean force for ion–molecular solution as a difference between the chemical potential of solvation of a cluster of solutes and of individual ones. The method yields the solvation structure around the cluster of solutes in detail. The solvation chemical potential is obtained for the three-dimensional hypernetted chain (3D-HNC) closure as well as for its partial linearization (3D-PLHNC approximation). The solvation chemical potential is obtained in a closed analytical form for both the 3D-HNC and 3D-PLHNC closures. The 3D-RISM integral equations are solved by using the supercell technique. A straightforward supercell treatment of ionic solute in polar molecular solvent leads to a big error in the potential of mean force as well as the solvation chemical potential, which for simple ions in water amounts to about 35 kcal/mol. We elaborated corrections to the 3D-RISM integral equations, alleviating the artifact of the supercell periodicity with an accuracy of 0.05 kcal/mol or better and restoring the long-range asymptotics of the solute–solvent correlation functions. The dielectrically consistent site–site RISM/HNC theory (DRISM/HNC) is employed for the solvent correlations to provide a proper description of the dielectric properties of solution. This allowed us to extend the description to solution at a finite salt concentration. We converge both the 3D-RISM and site–site DRISM integral equations by using the method of modified direct inversion in the iterative subspace. Owing to the proper initial guess of the correlation functions, iteration begins at once for a given temperature and full molecular charge, avoiding a gradual decrease of the temperature and increase of the site charges, which greatly reduces the computation time. We calculate and discuss the potentials of mean force for sodium chloride in ambient water at infinite dilution as well as at a finite concentration. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481676
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  • 6
    Electronic Resource
    Electronic Resource
    Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10403-10417 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We applied the three-dimensional reference interaction site model (3D-RISM) integral equation theory with the 3D hypernetted chain (3D-HNC) closure or its partial linearization (3D-PLHNC) to obtain the potentials of mean force (PMFs) and the solvation structure of sodium chloride in ambient water. The bulk solvent correlations are treated by the dielectrically consistent site–site RISM/HNC theory (DRISM/HNC) to provide a proper description of the dielectric properties of solution and to include the case of a finite salt concentration. The PMF is calculated as a difference in the solvation free energy of an ion pair and of individual ions. We obtained and analyzed in detail the PMFs and solvation structure for ion pairs of NaCl at infinite dilution and a concentration of 1 M. The results are in reasonably good agreement with molecular dynamics simulations for the same model of the solution species. Positions and orientations of water molecules in the first solvation shell around the ion pair are deduced. The short-range hydration structure of the ion pairs at infinite dilution and at moderate concentration is very similar. Ionic ordering and clustering is found in 1 M solution. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481677
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  • 7
    Electronic Resource
    Electronic Resource
    Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 9463-9468 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have developed a three-dimensional (3D) extension of the reference interaction site model-self-consistent field (RISM-SCF) method to treat the electronic structure of a solvated molecule. The site–site treatment of the solute–solvent correlations involving the approximation of radial averaging constitutes a bottleneck of the RISM-SCF method, and thus lacks a 3D picture of the solvation structure for complex solutes. To resolve this problem, we devised out a 3D generalization of the RISM integral equations which yields the 3D correlation functions of interaction sites of solvent molecules around a solute of arbitrary shape. In the present article, we propose a SCF combination of the ab initio molecular orbital (MO) methods and 3D-RISM approach. A benchmark result for carbon monoxide in ambient water is also presented. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481564
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  • 8
    Electronic Resource
    Electronic Resource
    The experimental research of EBIS "KRION-C'' for LHE accelerating facility in Dubna : Proceedings of 5th international conference on ion sources (1994)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 65 (1994), S. 1133-1134 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: The design of "KRION-C'' with an energy of up to 80 keV and preliminary results on the ionization of sulfur and argon ions are presented. The cryogenic electron beam ionizer "KRION-C'' was used as an ion source for the first run with sulfur relativistic nuclei at the accelerating facility of the Laboratory of High Energies (LHE) in Dubna.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1145037
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  • 9
    Electronic Resource
    Electronic Resource
    A replica reference interaction site model theory for a polar molecular liquid sorbed in a disordered microporous material with polar chemical groups (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 8620-8633 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We develop a replica generalization of the reference interaction site model (replica RISM) integral equation theory to describe the structure and thermodynamics of quenched-annealed systems comprising polar molecular species. It provides a successful approach to realistic models of molecular liquids, and properly allows for the effect of a quenched disordered matrix on the sorbed liquid. The description can be extended to an electrolyte solution in a disordered material containing charged chemical functionalities that determine its adsorption character. The replica reference interaction site model (RISM) equations are complemented with the hypernetted chain (HNC) closure and its partial linearization (PLHNC), adequate to ionic and polar molecular liquids. In these approximations, the excess chemical potentials are derived in a closed analytical form. We extend the description to a quenched-annealed system with soft-core interaction potentials between all species, in which the liquid and matrix equilibrium distributions are characterized in general by two different temperatures. The replica RISM/PLHNC-HNC theory is applied to water sorbed in a quenched disordered microporous network of atoms associated into interconnected branched chains, with activating polar groups grafted to matrix chains. The results are in qualitative agreement with experiment for water confined in disordered materials. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1409954
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  • 10
    Electronic Resource
    Electronic Resource
    Cooling dynamics of an optically excited molecular probe in solution from femtosecond broadband transient absorption spectroscopy (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 3256-3273 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The cooling of p-nitroaniline (PNA), dimethylamino-p-nitroaniline (DPNA) and trans-stilbene (t-stilbene) in solution is studied experimentally and theoretically. Using the pump–supercontinuum probe (PSCP) technique we observed the complete spectral evolution of hot absorption induced by femtosecond optical pumping. In t-stilbene the hot S1 state results from Sn→S1 internal conversion with 50 fs characteristic time. The time constant of intramolecular thermalization or intramolecular vibrational redistribution (IVR) in S1 is estimated as τIVR(very-much-less-than)100 fs. In PNA and DPNA the hot ground state is prepared by S1→S0 relaxation with characteristic time 0.3–1.0 ps. The initial molecular temperature is 1300 K for PNA and 860 K for t-stilbene. The subsequent cooling dynamics (vibrational cooling) is deduced from the transient spectra by assuming: (i) a Gaussian shape for the hot absorption band, (ii) a linear dependence of its peak frequency νm and width square Γ2 on molecular temperature T. Within this framework we derive analytic expressions for the differential absorption signal ΔOD(T(t),ν). After calibration with stationary absorption spectra in a low temperature range, the solute temperature T(t) may be evaluated from a transient absorption experiment. For highly polar PNA and DPNA, T(t) is well described by a biexponential decay which reflects local heating effects, while for nonpolar t-stilbene the local heating is negligible and the cooling proceeds monoexponentially. To rationalize this behavior, an analytic model is developed, which considers energy flow from the hot solute to a first solvent shell and then to the bulk solvent. Fastest cooling is found for PNA in water: a time constant of 0.64 ps (68%) corresponds to solute–solvent energy transfer while 2.0 ps (32%) characterizes the cooling of the first shell. In aprotic solvents cooling is slower than in alcohols and slows down further with decreasing solvent polarity. This contrasts with nonpolar t-stilbene which cools down with 8.5 ps both in acetonitrile and cyclohexane. Comparison of the cooling kinetics for PNA in water with those for DPNA in water-acetonitrile mixtures suggests that the solute–solvent energy transfer proceeds mainly through hydrogen bonds. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1380696
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