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Dec 10, 2024 | 
pubs.aip.org | Jinzhe Zeng |Miguel Jorge |Philipp Pracht
The dielectric function of a dipolar liquid exhibits a strong wavenumber dependence in the bulk homogeneous state. Such a behavior seems to suggest the possibility of a strong system size dependence of the dielectric constant (DC) of a nanoconfined liquid, although details have been revealed only recently.
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Dec 9, 2024 | 
pubs.aip.org | Jinzhe Zeng |Miguel Jorge |Philipp Pracht
The difference and similarity between the velocity- and position-Verlet integrators are discussed from the viewpoint of their Hamiltonian representations for both linear and nonlinear systems. For a harmonic oscillator, the exact Hamiltonians reveal that positional trajectories generated by the two integrators follow an identical second-order differential equation and thus can be matched by adjusting initial conditions.
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Dec 5, 2024 | 
pubs.aip.org | Jinzhe Zeng |Philipp Pracht
Topics
Density functional theory,
Electric fields,
Dielectric properties,
Polarizability,
Light scattering,
Depolarized Rayleigh spectroscopy,
Langevin dynamics
A recent paper on depolarized light scattering (DLS) intensities by Pabst and Blochowicz (PB)1 addresses important questions. However, it is overly dismissive of existing theory.
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Jun 28, 2024 | 
pubs.aip.org | Applied Biosciences |Jinzhe Zeng |Philipp Pracht
The following examples serve two purposes: first, as a practical guide on how to apply continuous Floquet theory to various experimental schemes, and second, to demonstrate the importance of the finite duration of pulse sequences for the description of near-resonance behavior. The procedure for applying continuous Floquet theory consists of four main steps. Define the extent of your spin system that is required for the experiment to be described.
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Jun 28, 2024 | 
pubs.aip.org | Aerospace Engineering |Jinzhe Zeng |Philipp Pracht |David Kovacs
Multicomponent macromolecular mixtures often form higher-order structures, which may display non-ideal mixing and aging behaviors. In this work, we first propose a minimal model of a quaternary system that takes into account the formation of a complex via a chemical reaction involving two macromolecular species; the complex may then phase separate from the buffer and undergo a further transition into a gel-like state.
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Jun 25, 2024 | 
pubs.aip.org | Nanshan District |Philipp Pracht |Jinzhe Zeng
We report the free energy barriers for the elementary reactions in the 2e− and 4e− oxygen reduction reaction (ORR) steps on Au(100) in an alkaline solution. Due to the weak adsorption energy of O on Au(100), the barrier for the association channel is very low, and the 2e− pathway is clearly favored, while the barrier for the O–O dissociation channel is significantly higher at 0.5 eV.
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Jun 24, 2024 | 
pubs.aip.org | Philipp Pracht |Jinzhe Zeng |David Kovacs
The authors previously developed a divide-and-conquer (DC)-based non-local excited-state calculation method for large systems using dynamical polarizability [Nakai and Yoshikawa, J. Chem. Phys. 146, 124123 (2017)]. This method evaluates the excitation energies and oscillator strengths using information on the dynamical polarizability poles.
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Jun 21, 2024 | 
pubs.aip.org | Jinzhe Zeng |Philipp Pracht |David Kovacs
We formulate a thermodynamic theory applicable to both classical and quantum systems. These systems are depicted as thermodynamic system–bath models capable of handling isothermal, isentropic, thermostatic, and entropic processes. Our approach is based on the use of a dimensionless thermodynamic potential expressed as a function of the intensive and extensive thermodynamic variables.
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Jun 20, 2024 | 
pubs.aip.org | Jinzhe Zeng |Philipp Pracht |David Kovacs
Deepansh J. Srivastava (Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing) 1Hyperfine, Inc. , Guilford, Connecticut 06437, USA Search for other works by this author on:
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Apr 23, 2024 | 
pubs.aip.org | Xiaotian Derrick |Taewon David |Universidad de Concepcion |Philipp Pracht
The first step of HORTON’s modularization was to entirely split off its post-processing capabilities and incorporate them into the larger ChemTools1,2 package, which shares the same principles of modularity and protocols for quality assurance as HORTON 3.
