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  • Articles  (4,853)
  • American Institute of Physics (AIP)  (4,853)
  • American Chemical Society
  • 2020-2024
  • 2020-2023
  • 2015-2019  (4,853)
  • Journal of Chemical Physics  (4,496)
  • APL Materials  (357)
  • 198986
  • 807
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  • Articles  (4,853)
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  • 2020-2024
  • 2020-2023
  • 2015-2019  (4,853)
  • 2010-2014  (10,613)
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  • 1
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    From molecular systems to continuum solids: A multiscale structure and dynamics (2015)
    American Institute of Physics (AIP)
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    Publication Date: 2015-08-11
    Description: We propose a concurrent multiscale molecular dynamics for molecular systems in order to apply macroscale mechanical boundary conditions such as traction and average displacement for solid state materials, which is difficult to do in traditional molecular dynamics where boundary conditions are applied in terms of forces and displacements on selected particles. The multiscale model is systematically constructed in terms of multiscale structures of kinematics, force field, and dynamical equations. The idea is to extend the Anderson-Parrinello-Rahman molecular dynamics to the cases that have arbitrary finite domain and boundary, thus the model is capable of solving inhomogeneous, non-equilibrium problems. The macroscale stress loading on a representative volume element with periodic boundary condition is generalized to all kinds of macroscale mechanical boundary conditions. Unlike most multiscale techniques, our theory is aimed at understanding fundamental physics rather than achieving computing efficiency. Examples of problems with prescribed average displacements and surface tractions are presented to demonstrate the validity of the proposed multiscale molecular dynamics.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 2
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    Effects of polymer stiffness on surface tension and pressure in confinement (2015)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2015-08-11
    Description: We study the effect of chain rigidity on the behavior of semiflexible polymers in the vicinity of flat walls in a slit, and of surfactants at the liquid-liquid interface between immiscible liquids. Using molecular dynamics simulations, it is demonstrated that the impact of bending angle forces is particularly strong within the depletion layer at the phase boundary whereas at distance R e away from the interface, where R e is the mean distance between the ends of a semiflexible chain, the contribution of these non-local triplet interactions to pressure tensor virtually disappears. The present study also demonstrates that growing stiffness of the macromolecules leads to an increase in surface tension and total pressure.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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  • 3
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    Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods (2015)
    American Institute of Physics (AIP)
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    Publication Date: 2015-08-11
    Description: Quantum-chemical computations of nuclear quadrupole-coupling parameters for 24 open-shell states of small molecules based on non-relativistic and spin-free exact two-component (SFX2C) relativistic equation-of-motion coupled-cluster (EOM-CC) as well as spin-orbital-based restricted open-shell Hartree-Fock coupled-cluster (ROHF-CC) methods are reported. Relativistic effects, the performance of the EOM-CC and ROHF-CC methods for treating electron correlation, as well as basis-set convergence have been carefully analyzed. Consideration of relativistic effects is necessary for accurate calculations on systems containing third-row (K-Kr) and heavier elements, as expected, and the SFX2C approach is shown to be a useful cost-effective option here. Further, it is demonstrated that the EOM-CC methods constitute flexible and accurate alternatives to the ROHF-CC methods in the calculations of nuclear quadrupole-coupling parameters for open-shell states.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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  • 4
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    Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexes (2015)
    American Institute of Physics (AIP)
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    Publication Date: 2015-08-11
    Description: Coherence oscillations measured in two-dimensional (2D) electronic spectra of pigment-protein complexes may have electronic, vibrational, or mixed-character vibronic origins, which depend on the degree of electronic-vibrational mixing. Oscillations from intrapigment vibrations can obscure the inter-site coherence lifetime of interest in elucidating the mechanisms of energy transfer in photosynthetic light-harvesting. Huang-Rhys factors ( S ) for low-frequency vibrations in Chlorophyll and Bacteriochlorophyll are quite small ( S ≤ 0.05), so it is often assumed that these vibrations influence neither 2D spectra nor inter-site coherence dynamics. In this work, we explore the influence of S within this range on the oscillatory signatures in simulated 2D spectra of a pigment heterodimer. To visualize the inter-site coherence dynamics underlying the 2D spectra, we introduce a formalism which we call the “site-probe response.” By comparing the calculated 2D spectra with the site-probe response, we show that an on-resonance vibration with Huang-Rhys factor as small as S = 0.005 and the most strongly coupled off-resonance vibrations ( S = 0.05) give rise to long-lived, purely vibrational coherences at 77 K. We moreover calculate the correlation between optical pump interactions and subsequent entanglement between sites, as measured by the concurrence. At 77 K, greater long-lived inter-site coherence and entanglement appear with increasing S . This dependence all but vanishes at physiological temperature, as environmentally induced fluctuations destroy the vibronic mixing.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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  • 5
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    Comment on “Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study” [J. Chem. Phys. 142, 054905 (2015)] (2015)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2015-08-12
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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  • 6
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    Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosive (2015)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2015-08-12
    Description: Potassium 1,1′-dinitroamino-5,5′-bistetrazolate (K 2 DNABT) is a nitrogen rich (50.3% by weight, K 2 C 2 N 12 O 4 ) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K 2 DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (b
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    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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  • 7
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    Homogeneous SPC/E water nucleation in large molecular dynamics simulations (2015)
    American Institute of Physics (AIP)
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    Publication Date: 2015-08-12
    Description: We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to ∼ 4 ⋅ 10 6 molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to ∼ 10 19  cm −3 s −1 , helping close the gap between experimentally measured rates ∼ 10 17  cm −3 s −1 . We are also able to precisely measure size distributions, sticking efficiencies, cluster temperatures, and cluster internal densities. We introduce a new functional form to implement the Yasuoka-Matsumoto nucleation rate measurement technique (threshold method). Comparison to nucleation models shows that classical nucleation theory over-estimates nucleation rates by a few orders of magnitude. The semi-phenomenological nucleation model does better, under-predicting rates by at worst a factor of 24. Unlike what has been observed in Lennard-Jones simulations, post-critical clusters have temperatures consistent with the run average temperature. Also, we observe that post-critical clusters have densities very slightly higher, ∼ 5%, than bulk liquid. We re-calibrate a Hale-type J vs. S scaling relation using both experimental and simulation data, finding remarkable consistency in over 30 orders of magnitude in the nucleation rate range and 180 K in the temperature range.
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    Topics: Chemistry and Pharmacology , Physics
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  • 8
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    Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure (2015)
    American Institute of Physics (AIP)
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    Publication Date: 2015-08-12
    Description: Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101 , 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.
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    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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  • 9
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    Research Update: Synthesis, properties, and applications of ultrathin metallic nanowires and associated heterostructures (2015)
    American Institute of Physics (AIP)
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    Publication Date: 2015-08-13
    Description: The properties of one-dimensional (1D) nanostructured materials can change considerably and unexpectedly, when their diameters attain the “ultrathin” level, i.e., below 10 nm. Herein, we have summarized recent developments associated with not only the synthesis but also more importantly, the applications of ultrathin 1D nanowires. Specifically, various classes of ultrathin metallic nanowires have been shown to be excellent, high-performing structural motifs for electrocatalysts, superconducting materials, electrical devices, and nano-sized pressure sensors. Moreover, the fabrication of ultrathin-based 0D-1D, 1D-1D, and 1D-2D composite hybrid structures may represent one of the most promising designs for novel architectures in energy storage and conversion, photovoltaic devices, photoconductivity, and photoelectrocatalysis.
    Electronic ISSN: 2166-532X
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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  • 10
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    Research Update: Towards designed functionalities in oxide-based electronic materials (2015)
    American Institute of Physics (AIP)
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    Publication Date: 2015-08-13
    Description: One of the grand challenges facing materials-by-design approaches for complex oxide deployment in electronic devices is how to balance transformative first-principles based predictions with experimental feasibility. Here, we briefly review the functionality-driven approach (inverse design) for materials discovery, encapsulated in three modalities for materials discovery ( m 3 D) that integrate experimental feedback. We compare it to both traditional theoretical and high-throughput database-directed approaches aimed at advancing oxide-based materials into technologies.
    Electronic ISSN: 2166-532X
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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