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Semiconductor colloidal metal chalcogenides (II-VI) in the form of quantum dots (QDs) and different heterostructures (core/shell, alloys, etc.) are of extensive interest in scientific research for both fundamental understanding and technological applications because of their size quantized different optical properties. However, due to the small size regime, the exciton (bound electron and hole) experiences strong Coulomb attraction, which has a remarkable impact on the charge separation and the ...
The photodissociation dynamics of the ethyl radical following excitation into the 3s and 3p Rydberg states are revisited in a joint experimental and theoretical study. Two different methods to produce the ethyl radical, pyrolysis and in situ photolysis, are employed in order to modify the initial rovibrational energy distribution characterizing the ethyl radical beam. H-atom velocity map images following excitation of the radical at 243 nm and at 201 nm are presented and discussed along with ab ...
We carried out an investigation of performance of 18 density functionals (DFs) for modelling the mechanisms and kinetics of the aqueous phase reactions between the α-hydroxyisopropyl radical and 9 organic substrates. The primary goal was to evaluate the applicability of density functional theory specifically in conjunction with the polarizable continuum model (DFT/PCM) for a fully implicit description of the aqueous environment. Accordingly, the solute is augmented with explicit molecule(s) of t...
The lateral diffusion of lipids and of small molecules inside a membrane is strictly related to the arrangement of acyl chains and to their mobility. In this study we use FTIR and time resolved 2D-IR spectroscopic techniques to characterize the structure and dynamics of the hydrophobic region of palmitoyl-oleylphosphatidylcholine/cholesterol vesicles dispersed in water/dimethylsulfoxide solutions. By means of a non-polar probe, hexacarbonyl tungsten, we monitor the distribution of free volumes i...
In recent years actinide containing clusters have attracted immense attention because of the distinctive bonding properties of their 5f and 6d electrons. In this context, in the present work we have studied the isoelectronic series of actinide (An = Np+, Pu2+, Am3+) doped B12H122− and Al12H122− clusters using density functional theory (DFT). Similarly, corresponding isoelectronic lanthanide (Ln = Pm+, Sm2+, Eu3+) doped clusters are also investigated using DFT for comparison. Both exohedral and e...
#1K. MerkelH-Index: 7
#2A. KocotH-Index: 14
Last.Christopher J. WelchH-Index: 37
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The dielectric spectra of the twist–bend nematic phase (NTB) of (the bent-shaped) achiral liquid-crystal dimer 1”-,7”-bis(4-cyanobiphenyl-4’-yl) heptane (CB7CB) are studied for the determination of the different relaxation modes. Two molecular processes and one collective process were observed in the megahertz frequency range. Two molecular processes were assigned: one to the precessional rotation of the longitudinal components of the cyanobiphenyl groups and the second to the spinning rotation ...
#1Liujian QiH-Index: 1
#2Wang GaoH-Index: 2
Last.Qing JiangH-Index: 51
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Two-dimensional (2D) materials possessing quality electronic properties such as suitable band gap, giant Rashba effect and high carrier mobility are essential for promising applications in electronics and spintronics. Strain engineering has been recognized as an effective strategy to engineer the atomic and electronic properties of 2D materials. Herein, based on density functional theory, we demonstrate that the electronic properties of tellurenyne can be well tuned by the uniaxial strain. We fi...
Crosslinked poly-N-isopropylacrylamide (pNIPAM) gels adapt to their environment by a unique transition from a flexible, swollen macromolecular network to a collapsed particle. pNIPAM gels are swollen in both, pure water and pure methanol (MeOH). However, a drastic volume loss is observed in mixtures of water and methanol over a wide composition range. This effect is referred to as cononsolvency. Cononsolvency couples the volume phase transition to the transport of the cosolvent into the polymeri...
The synthesis of two-dimensional transition metal carbides (MXenes) with a predefined number of atomic layers offers a possible way to tune their chemical activity. These materials have been theoretically predicted to be able to store CO2 even at high temperatures and low CO2 partial pressures, a prediction which has been experimentally confirmed. In the present work, the influence of the number of atomic layers on CO2 adsorption is systematically investigated by means of density functional theo...
#1Hanmei LiH-Index: 1
#2Futao HeH-Index: 1
Last.Tao DingH-Index: 18
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Lead halide perovskite quantum dots (PQDs) have recently been proposed as scalable and color-tunable quantum source, but their slow spontaneous emission creates a mismatch with high-speed nanophotonic devices. Here we demonstrate fast and bright emission in PQD film coupled to silver nanowire network (NWK), in which polyvinyl alcohol (PVA) is used as a spacer to regulate the lossy characteristics of plasmonic cavity. Compared with bare quartz, PVA substrate shows considerable enhancement effect ...
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